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 -94:sc= 1.27 USER MOD Single : A 24 ASN : amide:sc= -0.0299 K(o=-0.03,f=-0.72) USER MOD Single : A 32 SER OG : rot -77:sc= 1.19 USER MOD Single : A 37 THR OG1 : rot -140:sc= -0.674 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 -36:sc= 0.798 USER MOD Single : A 46 GLN :FLIP amide:sc= -3.82! C(o=-5.9!,f=-3.8!) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 18:sc= 0.422 USER MOD Single : A 57 ASN : amide:sc= -1.63 K(o=-1.6,f=-7.4!) USER MOD Single : A 74 HIS : no HD1:sc= -2.71! C(o=-2.7!,f=-3.6!) USER MOD Single : A 82 ASN :FLIP amide:sc= -0.255 F(o=-1.5,f=-0.26) USER MOD Single : A 85 TYR OH : rot -30:sc= 1.19 USER MOD Single : A 88 ASN : amide:sc= -0.147 K(o=-0.15,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 194 N GLU A 15 0.173 -40.807 -11.453 1.00 0.31 N ATOM 195 CA GLU A 15 -0.322 -41.671 -10.388 1.00 12.43 C ATOM 196 C GLU A 15 -0.614 -40.865 -9.125 1.00 4.11 C ATOM 197 O GLU A 15 -0.612 -39.634 -9.147 1.00 3.23 O ATOM 198 CB GLU A 15 0.694 -42.772 -10.080 1.00 5.11 C ATOM 199 CG GLU A 15 0.115 -44.174 -10.160 1.00 24.41 C ATOM 200 CD GLU A 15 0.388 -44.990 -8.911 1.00 71.21 C ATOM 201 OE1 GLU A 15 1.527 -45.478 -8.759 1.00 64.41 O ATOM 202 OE2 GLU A 15 -0.537 -45.141 -8.086 1.00 55.34 O ATOM 0 HA GLU A 15 -1.251 -42.129 -10.729 1.00 12.43 H new ATOM 0 HB2 GLU A 15 1.527 -42.692 -10.778 1.00 5.11 H new ATOM 0 HB3 GLU A 15 1.099 -42.612 -9.081 1.00 5.11 H new ATOM 0 HG2 GLU A 15 -0.961 -44.110 -10.320 1.00 24.41 H new ATOM 0 HG3 GLU A 15 0.535 -44.688 -11.024 1.00 24.41 H new ATOM 209 N TYR A 16 -0.864 -41.568 -8.026 1.00 72.34 N ATOM 210 CA TYR A 16 -1.161 -40.920 -6.755 1.00 5.24 C ATOM 211 C TYR A 16 -0.333 -41.528 -5.627 1.00 25.12 C ATOM 212 O TYR A 16 0.431 -42.470 -5.841 1.00 43.12 O ATOM 213 CB TYR A 16 -2.651 -41.041 -6.431 1.00 64.41 C ATOM 214 CG TYR A 16 -3.249 -42.372 -6.827 1.00 34.21 C ATOM 215 CD1 TYR A 16 -3.035 -43.509 -6.057 1.00 13.12 C ATOM 216 CD2 TYR A 16 -4.028 -42.493 -7.971 1.00 33.31 C ATOM 217 CE1 TYR A 16 -3.580 -44.727 -6.415 1.00 23.13 C ATOM 218 CE2 TYR A 16 -4.578 -43.707 -8.336 1.00 20.04 C ATOM 219 CZ TYR A 16 -4.351 -44.821 -7.555 1.00 3.04 C ATOM 220 OH TYR A 16 -4.895 -46.032 -7.915 1.00 72.13 O ATOM 0 H TYR A 16 -0.867 -42.587 -7.990 1.00 72.34 H new ATOM 0 HA TYR A 16 -0.901 -39.865 -6.845 1.00 5.24 H new ATOM 0 HB2 TYR A 16 -2.795 -40.891 -5.361 1.00 64.41 H new ATOM 0 HB3 TYR A 16 -3.191 -40.243 -6.940 1.00 64.41 H new ATOM 0 HD1 TYR A 16 -2.432 -43.439 -5.163 1.00 13.12 H new ATOM 0 HD2 TYR A 16 -4.207 -41.623 -8.586 1.00 33.31 H new ATOM 0 HE1 TYR A 16 -3.403 -45.601 -5.806 1.00 23.13 H new ATOM 0 HE2 TYR A 16 -5.182 -43.783 -9.228 1.00 20.04 H new ATOM 0 HH TYR A 16 -5.411 -45.926 -8.741 1.00 72.13 H new ATOM 230 N ILE A 17 -0.491 -40.983 -4.425 1.00 64.14 N ATOM 231 CA ILE A 17 0.240 -41.472 -3.263 1.00 63.40 C ATOM 232 C ILE A 17 -0.711 -42.037 -2.213 1.00 41.51 C ATOM 233 O ILE A 17 -1.631 -41.353 -1.763 1.00 62.20 O ATOM 234 CB ILE A 17 1.091 -40.359 -2.624 1.00 21.35 C ATOM 235 CG1 ILE A 17 1.602 -40.803 -1.251 1.00 45.23 C ATOM 236 CG2 ILE A 17 0.282 -39.077 -2.504 1.00 12.40 C ATOM 237 CD1 ILE A 17 2.581 -39.832 -0.629 1.00 25.33 C ATOM 0 H ILE A 17 -1.119 -40.203 -4.231 1.00 64.14 H new ATOM 0 HA ILE A 17 0.900 -42.265 -3.616 1.00 63.40 H new ATOM 0 HB ILE A 17 1.950 -40.165 -3.266 1.00 21.35 H new ATOM 0 HG12 ILE A 17 0.753 -40.930 -0.580 1.00 45.23 H new ATOM 0 HG13 ILE A 17 2.081 -41.777 -1.348 1.00 45.23 H new ATOM 0 HG21 ILE A 17 0.897 -38.300 -2.051 1.00 12.40 H new ATOM 0 HG22 ILE A 17 -0.038 -38.755 -3.495 1.00 12.40 H new ATOM 0 HG23 ILE A 17 -0.594 -39.256 -1.880 1.00 12.40 H new ATOM 0 HD11 ILE A 17 2.901 -40.210 0.342 1.00 25.33 H new ATOM 0 HD12 ILE A 17 3.448 -39.723 -1.280 1.00 25.33 H new ATOM 0 HD13 ILE A 17 2.100 -38.863 -0.500 1.00 25.33 H new ATOM 249 N ARG A 18 -0.482 -43.287 -1.826 1.00 24.02 N ATOM 250 CA ARG A 18 -1.318 -43.943 -0.828 1.00 23.21 C ATOM 251 C ARG A 18 -0.531 -44.205 0.453 1.00 32.02 C ATOM 252 O ARG A 18 0.311 -45.102 0.505 1.00 14.11 O ATOM 253 CB ARG A 18 -1.868 -45.260 -1.379 1.00 14.31 C ATOM 254 CG ARG A 18 -3.346 -45.202 -1.730 1.00 71.32 C ATOM 255 CD ARG A 18 -4.105 -46.381 -1.141 1.00 11.34 C ATOM 256 NE ARG A 18 -4.226 -47.484 -2.090 1.00 12.02 N ATOM 257 CZ ARG A 18 -5.062 -48.503 -1.929 1.00 34.52 C ATOM 258 NH1 ARG A 18 -5.847 -48.559 -0.862 1.00 33.33 N ATOM 259 NH2 ARG A 18 -5.115 -49.470 -2.837 1.00 10.32 N ATOM 0 H ARG A 18 0.276 -43.866 -2.188 1.00 24.02 H new ATOM 0 HA ARG A 18 -2.150 -43.279 -0.594 1.00 23.21 H new ATOM 0 HB2 ARG A 18 -1.302 -45.537 -2.269 1.00 14.31 H new ATOM 0 HB3 ARG A 18 -1.709 -46.047 -0.642 1.00 14.31 H new ATOM 0 HG2 ARG A 18 -3.773 -44.271 -1.358 1.00 71.32 H new ATOM 0 HG3 ARG A 18 -3.464 -45.197 -2.814 1.00 71.32 H new ATOM 0 HD2 ARG A 18 -3.593 -46.729 -0.244 1.00 11.34 H new ATOM 0 HD3 ARG A 18 -5.099 -46.056 -0.835 1.00 11.34 H new ATOM 0 HE ARG A 18 -3.636 -47.471 -2.922 1.00 12.02 H new ATOM 0 HH11 ARG A 18 -5.810 -47.818 -0.162 1.00 33.33 H new ATOM 0 HH12 ARG A 18 -6.488 -49.343 -0.741 1.00 33.33 H new ATOM 0 HH21 ARG A 18 -4.513 -49.431 -3.660 1.00 10.32 H new ATOM 0 HH22 ARG A 18 -5.758 -50.252 -2.712 1.00 10.32 H new ATOM 273 N VAL A 19 -0.811 -43.415 1.485 1.00 31.43 N ATOM 274 CA VAL A 19 -0.131 -43.562 2.766 1.00 2.25 C ATOM 275 C VAL A 19 -1.057 -43.208 3.924 1.00 12.23 C ATOM 276 O VAL A 19 -2.140 -42.658 3.722 1.00 14.43 O ATOM 277 CB VAL A 19 1.126 -42.674 2.839 1.00 20.32 C ATOM 278 CG1 VAL A 19 2.288 -43.333 2.112 1.00 70.24 C ATOM 279 CG2 VAL A 19 0.838 -41.296 2.264 1.00 44.14 C ATOM 0 H VAL A 19 -1.504 -42.667 1.459 1.00 31.43 H new ATOM 0 HA VAL A 19 0.166 -44.608 2.848 1.00 2.25 H new ATOM 0 HB VAL A 19 1.405 -42.554 3.886 1.00 20.32 H new ATOM 0 HG11 VAL A 19 3.167 -42.691 2.174 1.00 70.24 H new ATOM 0 HG12 VAL A 19 2.508 -44.295 2.574 1.00 70.24 H new ATOM 0 HG13 VAL A 19 2.023 -43.485 1.066 1.00 70.24 H new ATOM 0 HG21 VAL A 19 1.737 -40.682 2.323 1.00 44.14 H new ATOM 0 HG22 VAL A 19 0.533 -41.393 1.222 1.00 44.14 H new ATOM 0 HG23 VAL A 19 0.038 -40.824 2.834 1.00 44.14 H new ATOM 289 N THR A 20 -0.624 -43.527 5.140 1.00 14.43 N ATOM 290 CA THR A 20 -1.415 -43.243 6.332 1.00 63.25 C ATOM 291 C THR A 20 -0.520 -42.880 7.511 1.00 32.23 C ATOM 292 O THR A 20 0.480 -43.548 7.771 1.00 30.04 O ATOM 293 CB THR A 20 -2.295 -44.445 6.721 1.00 75.54 C ATOM 294 OG1 THR A 20 -2.574 -44.415 8.125 1.00 43.21 O ATOM 295 CG2 THR A 20 -1.611 -45.756 6.363 1.00 71.04 C ATOM 0 H THR A 20 0.270 -43.982 5.325 1.00 14.43 H new ATOM 0 HA THR A 20 -2.057 -42.395 6.092 1.00 63.25 H new ATOM 0 HB THR A 20 -3.229 -44.377 6.164 1.00 75.54 H new ATOM 0 HG1 THR A 20 -1.918 -44.966 8.601 1.00 43.21 H new ATOM 0 HG21 THR A 20 -2.252 -46.590 6.647 1.00 71.04 H new ATOM 0 HG22 THR A 20 -1.427 -45.789 5.289 1.00 71.04 H new ATOM 0 HG23 THR A 20 -0.663 -45.829 6.896 1.00 71.04 H new ATOM 303 N GLU A 21 -0.888 -41.818 8.222 1.00 65.50 N ATOM 304 CA GLU A 21 -0.117 -41.368 9.375 1.00 45.33 C ATOM 305 C GLU A 21 -0.223 -42.365 10.524 1.00 32.44 C ATOM 306 O GLU A 21 0.735 -42.575 11.269 1.00 35.40 O ATOM 307 CB GLU A 21 -0.601 -39.991 9.833 1.00 1.33 C ATOM 308 CG GLU A 21 0.440 -39.209 10.617 1.00 43.03 C ATOM 309 CD GLU A 21 0.062 -39.033 12.075 1.00 43.55 C ATOM 310 OE1 GLU A 21 0.005 -37.873 12.536 1.00 74.24 O ATOM 311 OE2 GLU A 21 -0.175 -40.053 12.754 1.00 13.31 O ATOM 0 H GLU A 21 -1.714 -41.254 8.020 1.00 65.50 H new ATOM 0 HA GLU A 21 0.929 -41.297 9.075 1.00 45.33 H new ATOM 0 HB2 GLU A 21 -0.897 -39.410 8.959 1.00 1.33 H new ATOM 0 HB3 GLU A 21 -1.491 -40.115 10.450 1.00 1.33 H new ATOM 0 HG2 GLU A 21 1.399 -39.723 10.554 1.00 43.03 H new ATOM 0 HG3 GLU A 21 0.573 -38.229 10.159 1.00 43.03 H new ATOM 318 N ASP A 22 -1.394 -42.977 10.663 1.00 55.35 N ATOM 319 CA ASP A 22 -1.627 -43.953 11.721 1.00 55.24 C ATOM 320 C ASP A 22 -1.365 -45.370 11.220 1.00 1.22 C ATOM 321 O ASP A 22 -1.244 -45.601 10.018 1.00 52.54 O ATOM 322 CB ASP A 22 -3.061 -43.840 12.241 1.00 12.13 C ATOM 323 CG ASP A 22 -3.131 -43.188 13.608 1.00 11.40 C ATOM 324 OD1 ASP A 22 -3.970 -43.617 14.428 1.00 3.44 O ATOM 325 OD2 ASP A 22 -2.347 -42.249 13.858 1.00 43.23 O ATOM 0 H ASP A 22 -2.197 -42.814 10.056 1.00 55.35 H new ATOM 0 HA ASP A 22 -0.935 -43.741 12.536 1.00 55.24 H new ATOM 0 HB2 ASP A 22 -3.656 -43.261 11.535 1.00 12.13 H new ATOM 0 HB3 ASP A 22 -3.505 -44.834 12.293 1.00 12.13 H new ATOM 330 N GLU A 23 -1.277 -46.314 12.152 1.00 62.13 N ATOM 331 CA GLU A 23 -1.026 -47.708 11.804 1.00 15.01 C ATOM 332 C GLU A 23 -2.336 -48.451 11.560 1.00 74.54 C ATOM 333 O GLU A 23 -2.415 -49.323 10.695 1.00 34.32 O ATOM 334 CB GLU A 23 -0.235 -48.400 12.916 1.00 44.33 C ATOM 335 CG GLU A 23 -0.995 -48.511 14.226 1.00 12.44 C ATOM 336 CD GLU A 23 -0.174 -49.158 15.324 1.00 31.34 C ATOM 337 OE1 GLU A 23 -0.355 -48.781 16.501 1.00 13.40 O ATOM 338 OE2 GLU A 23 0.649 -50.042 15.008 1.00 43.13 O ATOM 0 H GLU A 23 -1.376 -46.139 13.152 1.00 62.13 H new ATOM 0 HA GLU A 23 -0.440 -47.727 10.885 1.00 15.01 H new ATOM 0 HB2 GLU A 23 0.045 -49.399 12.583 1.00 44.33 H new ATOM 0 HB3 GLU A 23 0.690 -47.850 13.088 1.00 44.33 H new ATOM 0 HG2 GLU A 23 -1.305 -47.517 14.547 1.00 12.44 H new ATOM 0 HG3 GLU A 23 -1.903 -49.092 14.067 1.00 12.44 H new ATOM 345 N ASN A 24 -3.362 -48.100 12.328 1.00 0.24 N ATOM 346 CA ASN A 24 -4.669 -48.734 12.197 1.00 63.02 C ATOM 347 C ASN A 24 -5.511 -48.029 11.138 1.00 14.03 C ATOM 348 O ASN A 24 -6.380 -48.639 10.514 1.00 43.21 O ATOM 349 CB ASN A 24 -5.402 -48.722 13.540 1.00 60.34 C ATOM 350 CG ASN A 24 -6.143 -50.019 13.805 1.00 5.22 C ATOM 351 OD1 ASN A 24 -6.513 -50.737 12.876 1.00 4.22 O ATOM 352 ND2 ASN A 24 -6.362 -50.324 15.079 1.00 73.23 N ATOM 0 H ASN A 24 -3.314 -47.379 13.048 1.00 0.24 H new ATOM 0 HA ASN A 24 -4.515 -49.767 11.885 1.00 63.02 H new ATOM 0 HB2 ASN A 24 -4.684 -48.546 14.341 1.00 60.34 H new ATOM 0 HB3 ASN A 24 -6.109 -47.892 13.558 1.00 60.34 H new ATOM 0 HD21 ASN A 24 -6.855 -51.184 15.320 1.00 73.23 H new ATOM 0 HD22 ASN A 24 -6.037 -49.699 15.816 1.00 73.23 H new ATOM 359 N ASP A 25 -5.248 -46.742 10.942 1.00 55.23 N ATOM 360 CA ASP A 25 -5.981 -45.953 9.958 1.00 70.33 C ATOM 361 C ASP A 25 -5.609 -46.373 8.539 1.00 30.21 C ATOM 362 O ASP A 25 -4.430 -46.478 8.202 1.00 13.40 O ATOM 363 CB ASP A 25 -5.697 -44.463 10.153 1.00 60.21 C ATOM 364 CG ASP A 25 -6.818 -43.587 9.629 1.00 44.30 C ATOM 365 OD1 ASP A 25 -6.517 -42.522 9.049 1.00 1.14 O ATOM 366 OD2 ASP A 25 -7.995 -43.966 9.798 1.00 51.03 O ATOM 0 H ASP A 25 -4.533 -46.223 11.451 1.00 55.23 H new ATOM 0 HA ASP A 25 -7.046 -46.134 10.104 1.00 70.33 H new ATOM 0 HB2 ASP A 25 -5.547 -44.260 11.213 1.00 60.21 H new ATOM 0 HB3 ASP A 25 -4.769 -44.203 9.644 1.00 60.21 H new ATOM 371 N GLU A 26 -6.623 -46.613 7.713 1.00 22.43 N ATOM 372 CA GLU A 26 -6.401 -47.024 6.332 1.00 51.12 C ATOM 373 C GLU A 26 -5.559 -45.992 5.586 1.00 31.52 C ATOM 374 O GLU A 26 -5.529 -44.811 5.932 1.00 21.33 O ATOM 375 CB GLU A 26 -7.738 -47.222 5.614 1.00 0.13 C ATOM 376 CG GLU A 26 -8.337 -45.933 5.076 1.00 25.20 C ATOM 377 CD GLU A 26 -8.555 -44.894 6.159 1.00 71.50 C ATOM 378 OE1 GLU A 26 -9.220 -45.218 7.165 1.00 30.53 O ATOM 379 OE2 GLU A 26 -8.062 -43.758 6.000 1.00 21.44 O ATOM 0 H GLU A 26 -7.605 -46.530 7.976 1.00 22.43 H new ATOM 0 HA GLU A 26 -5.860 -47.970 6.344 1.00 51.12 H new ATOM 0 HB2 GLU A 26 -7.598 -47.920 4.788 1.00 0.13 H new ATOM 0 HB3 GLU A 26 -8.446 -47.682 6.303 1.00 0.13 H new ATOM 0 HG2 GLU A 26 -7.678 -45.522 4.311 1.00 25.20 H new ATOM 0 HG3 GLU A 26 -9.289 -46.153 4.592 1.00 25.20 H new ATOM 386 N PRO A 27 -4.858 -46.448 4.538 1.00 63.23 N ATOM 387 CA PRO A 27 -4.002 -45.582 3.721 1.00 71.30 C ATOM 388 C PRO A 27 -4.808 -44.599 2.879 1.00 2.33 C ATOM 389 O PRO A 27 -5.539 -44.997 1.973 1.00 75.54 O ATOM 390 CB PRO A 27 -3.255 -46.569 2.821 1.00 64.32 C ATOM 391 CG PRO A 27 -4.148 -47.759 2.739 1.00 3.15 C ATOM 392 CD PRO A 27 -4.846 -47.844 4.068 1.00 13.14 C ATOM 0 HA PRO A 27 -3.347 -44.962 4.333 1.00 71.30 H new ATOM 0 HB2 PRO A 27 -3.071 -46.144 1.834 1.00 64.32 H new ATOM 0 HB3 PRO A 27 -2.284 -46.831 3.241 1.00 64.32 H new ATOM 0 HG2 PRO A 27 -4.867 -47.652 1.927 1.00 3.15 H new ATOM 0 HG3 PRO A 27 -3.575 -48.664 2.541 1.00 3.15 H new ATOM 0 HD2 PRO A 27 -5.856 -48.242 3.967 1.00 13.14 H new ATOM 0 HD3 PRO A 27 -4.314 -48.496 4.760 1.00 13.14 H new ATOM 400 N ILE A 28 -4.668 -43.313 3.185 1.00 74.14 N ATOM 401 CA ILE A 28 -5.383 -42.273 2.454 1.00 24.25 C ATOM 402 C ILE A 28 -4.820 -42.104 1.047 1.00 21.33 C ATOM 403 O ILE A 28 -3.618 -42.251 0.828 1.00 51.54 O ATOM 404 CB ILE A 28 -5.313 -40.921 3.189 1.00 74.14 C ATOM 405 CG1 ILE A 28 -6.060 -39.847 2.395 1.00 11.45 C ATOM 406 CG2 ILE A 28 -3.865 -40.513 3.411 1.00 42.43 C ATOM 407 CD1 ILE A 28 -7.524 -40.161 2.182 1.00 71.21 C ATOM 0 H ILE A 28 -4.067 -42.967 3.933 1.00 74.14 H new ATOM 0 HA ILE A 28 -6.424 -42.590 2.390 1.00 24.25 H new ATOM 0 HB ILE A 28 -5.792 -41.027 4.162 1.00 74.14 H new ATOM 0 HG12 ILE A 28 -5.973 -38.894 2.918 1.00 11.45 H new ATOM 0 HG13 ILE A 28 -5.579 -39.723 1.425 1.00 11.45 H new ATOM 0 HG21 ILE A 28 -3.832 -39.556 3.931 1.00 42.43 H new ATOM 0 HG22 ILE A 28 -3.362 -41.270 4.012 1.00 42.43 H new ATOM 0 HG23 ILE A 28 -3.362 -40.420 2.449 1.00 42.43 H new ATOM 0 HD11 ILE A 28 -7.989 -39.357 1.612 1.00 71.21 H new ATOM 0 HD12 ILE A 28 -7.619 -41.097 1.632 1.00 71.21 H new ATOM 0 HD13 ILE A 28 -8.020 -40.256 3.148 1.00 71.21 H new ATOM 419 N GLU A 29 -5.697 -41.794 0.098 1.00 15.22 N ATOM 420 CA GLU A 29 -5.287 -41.604 -1.288 1.00 51.21 C ATOM 421 C GLU A 29 -5.325 -40.127 -1.669 1.00 40.32 C ATOM 422 O GLU A 29 -6.392 -39.514 -1.715 1.00 71.02 O ATOM 423 CB GLU A 29 -6.191 -42.407 -2.226 1.00 13.15 C ATOM 424 CG GLU A 29 -7.671 -42.119 -2.039 1.00 13.44 C ATOM 425 CD GLU A 29 -8.338 -41.642 -3.314 1.00 54.40 C ATOM 426 OE1 GLU A 29 -8.875 -40.514 -3.316 1.00 44.43 O ATOM 427 OE2 GLU A 29 -8.325 -42.396 -4.309 1.00 42.32 O ATOM 0 H GLU A 29 -6.696 -41.669 0.264 1.00 15.22 H new ATOM 0 HA GLU A 29 -4.262 -41.962 -1.389 1.00 51.21 H new ATOM 0 HB2 GLU A 29 -5.915 -42.189 -3.258 1.00 13.15 H new ATOM 0 HB3 GLU A 29 -6.013 -43.470 -2.066 1.00 13.15 H new ATOM 0 HG2 GLU A 29 -8.171 -43.021 -1.687 1.00 13.44 H new ATOM 0 HG3 GLU A 29 -7.795 -41.363 -1.264 1.00 13.44 H new ATOM 434 N ILE A 30 -4.153 -39.562 -1.941 1.00 14.45 N ATOM 435 CA ILE A 30 -4.052 -38.157 -2.318 1.00 33.32 C ATOM 436 C ILE A 30 -3.444 -38.004 -3.708 1.00 14.01 C ATOM 437 O ILE A 30 -2.691 -38.855 -4.180 1.00 62.24 O ATOM 438 CB ILE A 30 -3.203 -37.363 -1.308 1.00 52.20 C ATOM 439 CG1 ILE A 30 -2.342 -38.313 -0.474 1.00 24.01 C ATOM 440 CG2 ILE A 30 -4.098 -36.523 -0.409 1.00 1.03 C ATOM 441 CD1 ILE A 30 -1.202 -37.624 0.242 1.00 4.44 C ATOM 0 H ILE A 30 -3.261 -40.055 -1.907 1.00 14.45 H new ATOM 0 HA ILE A 30 -5.066 -37.757 -2.321 1.00 33.32 H new ATOM 0 HB ILE A 30 -2.542 -36.693 -1.858 1.00 52.20 H new ATOM 0 HG12 ILE A 30 -2.973 -38.812 0.261 1.00 24.01 H new ATOM 0 HG13 ILE A 30 -1.936 -39.088 -1.124 1.00 24.01 H new ATOM 0 HG21 ILE A 30 -3.484 -35.968 0.300 1.00 1.03 H new ATOM 0 HG22 ILE A 30 -4.672 -35.824 -1.018 1.00 1.03 H new ATOM 0 HG23 ILE A 30 -4.781 -37.175 0.136 1.00 1.03 H new ATOM 0 HD11 ILE A 30 -0.634 -38.358 0.813 1.00 4.44 H new ATOM 0 HD12 ILE A 30 -0.548 -37.148 -0.489 1.00 4.44 H new ATOM 0 HD13 ILE A 30 -1.601 -36.868 0.918 1.00 4.44 H new ATOM 453 N PRO A 31 -3.777 -36.892 -4.380 1.00 10.33 N ATOM 454 CA PRO A 31 -3.273 -36.599 -5.725 1.00 0.33 C ATOM 455 C PRO A 31 -1.783 -36.273 -5.727 1.00 54.42 C ATOM 456 O PRO A 31 -1.285 -35.594 -4.829 1.00 33.31 O ATOM 457 CB PRO A 31 -4.089 -35.376 -6.151 1.00 1.44 C ATOM 458 CG PRO A 31 -4.486 -34.722 -4.873 1.00 14.45 C ATOM 459 CD PRO A 31 -4.670 -35.834 -3.878 1.00 33.13 C ATOM 0 HA PRO A 31 -3.378 -37.452 -6.395 1.00 0.33 H new ATOM 0 HB2 PRO A 31 -3.499 -34.703 -6.773 1.00 1.44 H new ATOM 0 HB3 PRO A 31 -4.962 -35.667 -6.735 1.00 1.44 H new ATOM 0 HG2 PRO A 31 -3.720 -34.022 -4.539 1.00 14.45 H new ATOM 0 HG3 PRO A 31 -5.407 -34.152 -4.996 1.00 14.45 H new ATOM 0 HD2 PRO A 31 -4.396 -35.521 -2.871 1.00 33.13 H new ATOM 0 HD3 PRO A 31 -5.706 -36.169 -3.837 1.00 33.13 H new ATOM 467 N SER A 32 -1.077 -36.759 -6.743 1.00 34.53 N ATOM 468 CA SER A 32 0.357 -36.522 -6.860 1.00 74.20 C ATOM 469 C SER A 32 0.686 -35.822 -8.175 1.00 74.00 C ATOM 470 O SER A 32 -0.209 -35.461 -8.938 1.00 54.23 O ATOM 471 CB SER A 32 1.123 -37.843 -6.767 1.00 32.11 C ATOM 472 OG SER A 32 1.378 -38.377 -8.055 1.00 14.23 O ATOM 0 H SER A 32 -1.475 -37.319 -7.497 1.00 34.53 H new ATOM 0 HA SER A 32 0.662 -35.875 -6.037 1.00 74.20 H new ATOM 0 HB2 SER A 32 2.065 -37.684 -6.243 1.00 32.11 H new ATOM 0 HB3 SER A 32 0.548 -38.560 -6.180 1.00 32.11 H new ATOM 0 HG SER A 32 0.561 -38.790 -8.405 1.00 14.23 H new ATOM 478 N GLU A 33 1.976 -35.634 -8.432 1.00 24.35 N ATOM 479 CA GLU A 33 2.424 -34.977 -9.654 1.00 11.44 C ATOM 480 C GLU A 33 2.650 -35.994 -10.768 1.00 34.51 C ATOM 481 O GLU A 33 2.682 -37.201 -10.524 1.00 42.21 O ATOM 482 CB GLU A 33 3.712 -34.193 -9.395 1.00 25.00 C ATOM 483 CG GLU A 33 3.605 -32.716 -9.734 1.00 11.22 C ATOM 484 CD GLU A 33 4.801 -32.208 -10.515 1.00 2.20 C ATOM 485 OE1 GLU A 33 5.944 -32.450 -10.073 1.00 71.41 O ATOM 486 OE2 GLU A 33 4.595 -31.568 -11.567 1.00 42.12 O ATOM 0 H GLU A 33 2.730 -35.927 -7.810 1.00 24.35 H new ATOM 0 HA GLU A 33 1.643 -34.285 -9.971 1.00 11.44 H new ATOM 0 HB2 GLU A 33 3.986 -34.297 -8.345 1.00 25.00 H new ATOM 0 HB3 GLU A 33 4.519 -34.634 -9.980 1.00 25.00 H new ATOM 0 HG2 GLU A 33 2.698 -32.545 -10.314 1.00 11.22 H new ATOM 0 HG3 GLU A 33 3.507 -32.142 -8.813 1.00 11.22 H new ATOM 493 N ASP A 34 2.804 -35.499 -11.991 1.00 23.32 N ATOM 494 CA ASP A 34 3.027 -36.364 -13.143 1.00 64.35 C ATOM 495 C ASP A 34 4.366 -37.087 -13.030 1.00 3.43 C ATOM 496 O ASP A 34 4.476 -38.267 -13.361 1.00 61.15 O ATOM 497 CB ASP A 34 2.982 -35.549 -14.436 1.00 41.35 C ATOM 498 CG ASP A 34 2.509 -36.368 -15.621 1.00 53.53 C ATOM 499 OD1 ASP A 34 3.276 -37.237 -16.087 1.00 14.33 O ATOM 500 OD2 ASP A 34 1.371 -36.140 -16.083 1.00 0.14 O ATOM 0 H ASP A 34 2.778 -34.503 -12.210 1.00 23.32 H new ATOM 0 HA ASP A 34 2.232 -37.110 -13.164 1.00 64.35 H new ATOM 0 HB2 ASP A 34 2.319 -34.695 -14.301 1.00 41.35 H new ATOM 0 HB3 ASP A 34 3.975 -35.151 -14.646 1.00 41.35 H new ATOM 505 N ASP A 35 5.381 -36.370 -12.560 1.00 2.20 N ATOM 506 CA ASP A 35 6.713 -36.942 -12.402 1.00 63.15 C ATOM 507 C ASP A 35 6.705 -38.060 -11.364 1.00 41.14 C ATOM 508 O ASP A 35 7.609 -38.893 -11.328 1.00 23.44 O ATOM 509 CB ASP A 35 7.712 -35.858 -11.995 1.00 65.21 C ATOM 510 CG ASP A 35 8.708 -35.546 -13.095 1.00 3.12 C ATOM 511 OD1 ASP A 35 9.110 -36.483 -13.816 1.00 33.51 O ATOM 512 OD2 ASP A 35 9.086 -34.364 -13.235 1.00 15.01 O ATOM 0 H ASP A 35 5.307 -35.391 -12.282 1.00 2.20 H new ATOM 0 HA ASP A 35 7.017 -37.363 -13.360 1.00 63.15 H new ATOM 0 HB2 ASP A 35 7.170 -34.950 -11.731 1.00 65.21 H new ATOM 0 HB3 ASP A 35 8.249 -36.180 -11.103 1.00 65.21 H new ATOM 517 N GLY A 36 5.677 -38.070 -10.521 1.00 24.02 N ATOM 518 CA GLY A 36 5.572 -39.089 -9.493 1.00 15.23 C ATOM 519 C GLY A 36 5.591 -38.505 -8.094 1.00 21.11 C ATOM 520 O GLY A 36 4.994 -39.062 -7.172 1.00 12.53 O ATOM 0 H GLY A 36 4.916 -37.391 -10.532 1.00 24.02 H new ATOM 0 HA2 GLY A 36 4.649 -39.651 -9.636 1.00 15.23 H new ATOM 0 HA3 GLY A 36 6.396 -39.795 -9.600 1.00 15.23 H new ATOM 524 N THR A 37 6.281 -37.380 -7.933 1.00 62.22 N ATOM 525 CA THR A 37 6.379 -36.722 -6.636 1.00 60.25 C ATOM 526 C THR A 37 5.015 -36.230 -6.166 1.00 4.34 C ATOM 527 O THR A 37 3.989 -36.545 -6.767 1.00 35.42 O ATOM 528 CB THR A 37 7.354 -35.531 -6.683 1.00 44.11 C ATOM 529 OG1 THR A 37 6.800 -34.474 -7.474 1.00 74.24 O ATOM 530 CG2 THR A 37 8.697 -35.953 -7.261 1.00 52.10 C ATOM 0 H THR A 37 6.780 -36.905 -8.685 1.00 62.22 H new ATOM 0 HA THR A 37 6.757 -37.463 -5.932 1.00 60.25 H new ATOM 0 HB THR A 37 7.510 -35.178 -5.664 1.00 44.11 H new ATOM 0 HG1 THR A 37 7.507 -34.068 -8.018 1.00 74.24 H new ATOM 0 HG21 THR A 37 9.369 -35.095 -7.284 1.00 52.10 H new ATOM 0 HG22 THR A 37 9.130 -36.737 -6.640 1.00 52.10 H new ATOM 0 HG23 THR A 37 8.555 -36.330 -8.274 1.00 52.10 H new ATOM 538 N VAL A 38 5.012 -35.453 -5.087 1.00 31.44 N ATOM 539 CA VAL A 38 3.774 -34.915 -4.536 1.00 32.31 C ATOM 540 C VAL A 38 3.963 -33.481 -4.057 1.00 3.54 C ATOM 541 O VAL A 38 4.905 -33.179 -3.321 1.00 75.13 O ATOM 542 CB VAL A 38 3.261 -35.773 -3.364 1.00 24.14 C ATOM 543 CG1 VAL A 38 2.124 -35.067 -2.642 1.00 1.51 C ATOM 544 CG2 VAL A 38 2.821 -37.142 -3.859 1.00 33.33 C ATOM 0 H VAL A 38 5.853 -35.182 -4.577 1.00 31.44 H new ATOM 0 HA VAL A 38 3.037 -34.932 -5.339 1.00 32.31 H new ATOM 0 HB VAL A 38 4.077 -35.913 -2.655 1.00 24.14 H new ATOM 0 HG11 VAL A 38 1.775 -35.689 -1.817 1.00 1.51 H new ATOM 0 HG12 VAL A 38 2.478 -34.112 -2.252 1.00 1.51 H new ATOM 0 HG13 VAL A 38 1.303 -34.893 -3.338 1.00 1.51 H new ATOM 0 HG21 VAL A 38 2.462 -37.735 -3.018 1.00 33.33 H new ATOM 0 HG22 VAL A 38 2.020 -37.025 -4.589 1.00 33.33 H new ATOM 0 HG23 VAL A 38 3.666 -37.649 -4.325 1.00 33.33 H new ATOM 554 N LEU A 39 3.063 -32.599 -4.477 1.00 3.41 N ATOM 555 CA LEU A 39 3.130 -31.194 -4.090 1.00 42.52 C ATOM 556 C LEU A 39 2.943 -31.034 -2.585 1.00 12.51 C ATOM 557 O LEU A 39 2.072 -31.666 -1.986 1.00 55.22 O ATOM 558 CB LEU A 39 2.066 -30.387 -4.837 1.00 31.43 C ATOM 559 CG LEU A 39 2.534 -29.070 -5.456 1.00 75.13 C ATOM 560 CD1 LEU A 39 1.419 -28.441 -6.277 1.00 15.41 C ATOM 561 CD2 LEU A 39 3.009 -28.111 -4.375 1.00 12.04 C ATOM 0 H LEU A 39 2.278 -32.832 -5.086 1.00 3.41 H new ATOM 0 HA LEU A 39 4.117 -30.816 -4.357 1.00 42.52 H new ATOM 0 HB2 LEU A 39 1.655 -31.012 -5.630 1.00 31.43 H new ATOM 0 HB3 LEU A 39 1.251 -30.171 -4.146 1.00 31.43 H new ATOM 0 HG LEU A 39 3.372 -29.280 -6.120 1.00 75.13 H new ATOM 0 HD11 LEU A 39 1.770 -27.504 -6.710 1.00 15.41 H new ATOM 0 HD12 LEU A 39 1.126 -29.123 -7.075 1.00 15.41 H new ATOM 0 HD13 LEU A 39 0.561 -28.244 -5.635 1.00 15.41 H new ATOM 0 HD21 LEU A 39 3.338 -27.179 -4.834 1.00 12.04 H new ATOM 0 HD22 LEU A 39 2.190 -27.906 -3.685 1.00 12.04 H new ATOM 0 HD23 LEU A 39 3.839 -28.560 -3.830 1.00 12.04 H new ATOM 573 N LEU A 40 3.764 -30.183 -1.979 1.00 30.21 N ATOM 574 CA LEU A 40 3.688 -29.938 -0.543 1.00 14.51 C ATOM 575 C LEU A 40 2.254 -29.635 -0.118 1.00 4.33 C ATOM 576 O LEU A 40 1.789 -30.113 0.917 1.00 41.23 O ATOM 577 CB LEU A 40 4.603 -28.775 -0.155 1.00 62.11 C ATOM 578 CG LEU A 40 4.834 -28.574 1.343 1.00 43.20 C ATOM 579 CD1 LEU A 40 5.287 -29.872 1.992 1.00 24.14 C ATOM 580 CD2 LEU A 40 5.856 -27.471 1.582 1.00 75.14 C ATOM 0 H LEU A 40 4.490 -29.651 -2.460 1.00 30.21 H new ATOM 0 HA LEU A 40 4.018 -30.840 -0.027 1.00 14.51 H new ATOM 0 HB2 LEU A 40 5.570 -28.924 -0.635 1.00 62.11 H new ATOM 0 HB3 LEU A 40 4.183 -27.856 -0.564 1.00 62.11 H new ATOM 0 HG LEU A 40 3.891 -28.273 1.799 1.00 43.20 H new ATOM 0 HD11 LEU A 40 5.446 -29.710 3.058 1.00 24.14 H new ATOM 0 HD12 LEU A 40 4.522 -30.635 1.852 1.00 24.14 H new ATOM 0 HD13 LEU A 40 6.218 -30.203 1.532 1.00 24.14 H new ATOM 0 HD21 LEU A 40 6.008 -27.342 2.654 1.00 75.14 H new ATOM 0 HD22 LEU A 40 6.801 -27.743 1.112 1.00 75.14 H new ATOM 0 HD23 LEU A 40 5.492 -26.538 1.152 1.00 75.14 H new ATOM 592 N SER A 41 1.559 -28.839 -0.924 1.00 71.31 N ATOM 593 CA SER A 41 0.179 -28.471 -0.631 1.00 33.43 C ATOM 594 C SER A 41 -0.668 -29.711 -0.360 1.00 32.22 C ATOM 595 O SER A 41 -1.577 -29.688 0.471 1.00 73.04 O ATOM 596 CB SER A 41 -0.418 -27.677 -1.794 1.00 1.40 C ATOM 597 OG SER A 41 0.216 -26.416 -1.928 1.00 75.13 O ATOM 0 H SER A 41 1.929 -28.437 -1.785 1.00 71.31 H new ATOM 0 HA SER A 41 0.178 -27.848 0.263 1.00 33.43 H new ATOM 0 HB2 SER A 41 -0.309 -28.243 -2.719 1.00 1.40 H new ATOM 0 HB3 SER A 41 -1.486 -27.535 -1.631 1.00 1.40 H new ATOM 0 HG SER A 41 -0.182 -25.928 -2.679 1.00 75.13 H new ATOM 603 N THR A 42 -0.363 -30.795 -1.067 1.00 52.32 N ATOM 604 CA THR A 42 -1.096 -32.044 -0.905 1.00 65.33 C ATOM 605 C THR A 42 -0.744 -32.721 0.415 1.00 50.41 C ATOM 606 O THR A 42 -1.614 -33.260 1.098 1.00 31.44 O ATOM 607 CB THR A 42 -0.805 -33.019 -2.062 1.00 32.52 C ATOM 608 OG1 THR A 42 -1.026 -32.369 -3.318 1.00 74.12 O ATOM 609 CG2 THR A 42 -1.687 -34.255 -1.962 1.00 52.13 C ATOM 0 H THR A 42 0.387 -30.833 -1.757 1.00 52.32 H new ATOM 0 HA THR A 42 -2.156 -31.792 -0.909 1.00 65.33 H new ATOM 0 HB THR A 42 0.238 -33.329 -1.993 1.00 32.52 H new ATOM 0 HG1 THR A 42 -0.837 -32.995 -4.048 1.00 74.12 H new ATOM 0 HG21 THR A 42 -1.464 -34.929 -2.789 1.00 52.13 H new ATOM 0 HG22 THR A 42 -1.495 -34.764 -1.017 1.00 52.13 H new ATOM 0 HG23 THR A 42 -2.735 -33.959 -2.008 1.00 52.13 H new ATOM 617 N VAL A 43 0.537 -32.687 0.769 1.00 72.30 N ATOM 618 CA VAL A 43 1.003 -33.296 2.009 1.00 1.32 C ATOM 619 C VAL A 43 0.366 -32.628 3.222 1.00 11.15 C ATOM 620 O VAL A 43 0.099 -33.277 4.234 1.00 31.14 O ATOM 621 CB VAL A 43 2.536 -33.209 2.135 1.00 32.12 C ATOM 622 CG1 VAL A 43 2.960 -33.332 3.591 1.00 52.52 C ATOM 623 CG2 VAL A 43 3.201 -34.281 1.285 1.00 22.25 C ATOM 0 H VAL A 43 1.270 -32.244 0.215 1.00 72.30 H new ATOM 0 HA VAL A 43 0.707 -34.345 1.978 1.00 1.32 H new ATOM 0 HB VAL A 43 2.859 -32.235 1.769 1.00 32.12 H new ATOM 0 HG11 VAL A 43 4.046 -33.268 3.660 1.00 52.52 H new ATOM 0 HG12 VAL A 43 2.511 -32.525 4.170 1.00 52.52 H new ATOM 0 HG13 VAL A 43 2.627 -34.291 3.987 1.00 52.52 H new ATOM 0 HG21 VAL A 43 4.284 -34.205 1.386 1.00 22.25 H new ATOM 0 HG22 VAL A 43 2.873 -35.265 1.619 1.00 22.25 H new ATOM 0 HG23 VAL A 43 2.923 -34.141 0.240 1.00 22.25 H new ATOM 633 N THR A 44 0.123 -31.325 3.115 1.00 62.21 N ATOM 634 CA THR A 44 -0.482 -30.568 4.203 1.00 33.11 C ATOM 635 C THR A 44 -1.986 -30.810 4.271 1.00 41.00 C ATOM 636 O THR A 44 -2.577 -30.800 5.350 1.00 35.30 O ATOM 637 CB THR A 44 -0.223 -29.058 4.049 1.00 53.43 C ATOM 638 OG1 THR A 44 -0.972 -28.543 2.942 1.00 11.30 O ATOM 639 CG2 THR A 44 1.258 -28.781 3.838 1.00 73.31 C ATOM 0 H THR A 44 0.336 -30.772 2.285 1.00 62.21 H new ATOM 0 HA THR A 44 -0.018 -30.916 5.126 1.00 33.11 H new ATOM 0 HB THR A 44 -0.542 -28.562 4.966 1.00 53.43 H new ATOM 0 HG1 THR A 44 -1.005 -29.214 2.229 1.00 11.30 H new ATOM 0 HG21 THR A 44 1.416 -27.708 3.732 1.00 73.31 H new ATOM 0 HG22 THR A 44 1.823 -29.148 4.695 1.00 73.31 H new ATOM 0 HG23 THR A 44 1.598 -29.289 2.935 1.00 73.31 H new ATOM 647 N ALA A 45 -2.599 -31.027 3.112 1.00 65.51 N ATOM 648 CA ALA A 45 -4.033 -31.275 3.041 1.00 52.23 C ATOM 649 C ALA A 45 -4.449 -32.376 4.010 1.00 12.00 C ATOM 650 O ALA A 45 -5.413 -32.223 4.760 1.00 4.33 O ATOM 651 CB ALA A 45 -4.436 -31.640 1.620 1.00 40.04 C ATOM 0 H ALA A 45 -2.124 -31.036 2.209 1.00 65.51 H new ATOM 0 HA ALA A 45 -4.549 -30.359 3.330 1.00 52.23 H new ATOM 0 HB1 ALA A 45 -5.510 -31.823 1.582 1.00 40.04 H new ATOM 0 HB2 ALA A 45 -4.183 -30.820 0.948 1.00 40.04 H new ATOM 0 HB3 ALA A 45 -3.904 -32.540 1.311 1.00 40.04 H new ATOM 657 N GLN A 46 -3.717 -33.485 3.988 1.00 73.12 N ATOM 658 CA GLN A 46 -4.012 -34.612 4.864 1.00 34.35 C ATOM 659 C GLN A 46 -3.072 -34.629 6.065 1.00 64.33 C ATOM 660 O GLN A 46 -3.438 -35.087 7.147 1.00 22.52 O ATOM 661 CB GLN A 46 -3.899 -35.929 4.094 1.00 43.44 C ATOM 662 CG GLN A 46 -5.238 -36.598 3.832 1.00 72.11 C ATOM 663 CD GLN A 46 -5.652 -37.532 4.952 1.00 71.54 C ATOM 664 OE1 GLN A 46 -4.748 -38.422 5.345 1.00 33.13 O flip ATOM 665 NE2 GLN A 46 -6.772 -37.456 5.457 1.00 12.04 N flip ATOM 0 H GLN A 46 -2.916 -33.627 3.373 1.00 73.12 H new ATOM 0 HA GLN A 46 -5.034 -34.499 5.227 1.00 34.35 H new ATOM 0 HB2 GLN A 46 -3.403 -35.742 3.141 1.00 43.44 H new ATOM 0 HB3 GLN A 46 -3.263 -36.614 4.655 1.00 43.44 H new ATOM 0 HG2 GLN A 46 -6.003 -35.833 3.701 1.00 72.11 H new ATOM 0 HG3 GLN A 46 -5.184 -37.158 2.898 1.00 72.11 H new ATOM 0 HE21 GLN A 46 -7.435 -36.756 5.124 1.00 12.04 H new ATOM 0 HE22 GLN A 46 -7.037 -38.093 6.209 1.00 12.04 H new ATOM 674 N PHE A 47 -1.857 -34.127 5.866 1.00 73.44 N ATOM 675 CA PHE A 47 -0.863 -34.086 6.931 1.00 21.24 C ATOM 676 C PHE A 47 -0.344 -32.666 7.137 1.00 53.12 C ATOM 677 O PHE A 47 0.759 -32.314 6.718 1.00 32.12 O ATOM 678 CB PHE A 47 0.302 -35.025 6.608 1.00 54.41 C ATOM 679 CG PHE A 47 -0.117 -36.270 5.880 1.00 23.34 C ATOM 680 CD1 PHE A 47 -1.146 -37.060 6.367 1.00 63.30 C ATOM 681 CD2 PHE A 47 0.520 -36.651 4.710 1.00 74.50 C ATOM 682 CE1 PHE A 47 -1.533 -38.207 5.700 1.00 73.03 C ATOM 683 CE2 PHE A 47 0.136 -37.797 4.038 1.00 0.22 C ATOM 684 CZ PHE A 47 -0.891 -38.576 4.534 1.00 22.23 C ATOM 0 H PHE A 47 -1.538 -33.743 4.977 1.00 73.44 H new ATOM 0 HA PHE A 47 -1.342 -34.416 7.853 1.00 21.24 H new ATOM 0 HB2 PHE A 47 1.034 -34.489 6.004 1.00 54.41 H new ATOM 0 HB3 PHE A 47 0.800 -35.306 7.536 1.00 54.41 H new ATOM 0 HD1 PHE A 47 -1.651 -36.776 7.278 1.00 63.30 H new ATOM 0 HD2 PHE A 47 1.325 -36.047 4.319 1.00 74.50 H new ATOM 0 HE1 PHE A 47 -2.337 -38.814 6.090 1.00 73.03 H new ATOM 0 HE2 PHE A 47 0.639 -38.083 3.126 1.00 0.22 H new ATOM 0 HZ PHE A 47 -1.192 -39.472 4.011 1.00 22.23 H new ATOM 694 N PRO A 48 -1.159 -31.829 7.796 1.00 3.14 N ATOM 695 CA PRO A 48 -0.804 -30.433 8.073 1.00 74.52 C ATOM 696 C PRO A 48 0.314 -30.312 9.102 1.00 64.33 C ATOM 697 O PRO A 48 0.248 -30.905 10.178 1.00 63.13 O ATOM 698 CB PRO A 48 -2.104 -29.840 8.623 1.00 3.01 C ATOM 699 CG PRO A 48 -2.841 -31.003 9.191 1.00 70.44 C ATOM 700 CD PRO A 48 -2.488 -32.180 8.324 1.00 61.31 C ATOM 0 HA PRO A 48 -0.429 -29.924 7.185 1.00 74.52 H new ATOM 0 HB2 PRO A 48 -1.904 -29.087 9.386 1.00 3.01 H new ATOM 0 HB3 PRO A 48 -2.680 -29.352 7.837 1.00 3.01 H new ATOM 0 HG2 PRO A 48 -2.551 -31.180 10.227 1.00 70.44 H new ATOM 0 HG3 PRO A 48 -3.916 -30.824 9.187 1.00 70.44 H new ATOM 0 HD2 PRO A 48 -2.461 -33.107 8.897 1.00 61.31 H new ATOM 0 HD3 PRO A 48 -3.214 -32.321 7.523 1.00 61.31 H new ATOM 708 N GLY A 49 1.342 -29.539 8.764 1.00 61.32 N ATOM 709 CA GLY A 49 2.461 -29.354 9.670 1.00 73.43 C ATOM 710 C GLY A 49 3.571 -30.359 9.433 1.00 34.21 C ATOM 711 O GLY A 49 4.738 -30.079 9.703 1.00 62.40 O ATOM 0 H GLY A 49 1.420 -29.038 7.879 1.00 61.32 H new ATOM 0 HA2 GLY A 49 2.857 -28.345 9.552 1.00 73.43 H new ATOM 0 HA3 GLY A 49 2.110 -29.441 10.698 1.00 73.43 H new ATOM 715 N ALA A 50 3.206 -31.534 8.929 1.00 50.51 N ATOM 716 CA ALA A 50 4.180 -32.583 8.656 1.00 32.20 C ATOM 717 C ALA A 50 5.335 -32.055 7.812 1.00 13.31 C ATOM 718 O ALA A 50 5.160 -31.732 6.636 1.00 20.53 O ATOM 719 CB ALA A 50 3.509 -33.758 7.959 1.00 14.42 C ATOM 0 H ALA A 50 2.243 -31.783 8.702 1.00 50.51 H new ATOM 0 HA ALA A 50 4.587 -32.923 9.608 1.00 32.20 H new ATOM 0 HB1 ALA A 50 4.248 -34.534 7.761 1.00 14.42 H new ATOM 0 HB2 ALA A 50 2.723 -34.160 8.599 1.00 14.42 H new ATOM 0 HB3 ALA A 50 3.074 -33.423 7.017 1.00 14.42 H new ATOM 725 N CYS A 51 6.513 -31.968 8.419 1.00 40.41 N ATOM 726 CA CYS A 51 7.697 -31.476 7.723 1.00 60.31 C ATOM 727 C CYS A 51 8.311 -32.570 6.855 1.00 33.11 C ATOM 728 O CYS A 51 8.874 -32.294 5.797 1.00 61.32 O ATOM 729 CB CYS A 51 8.730 -30.966 8.729 1.00 64.45 C ATOM 730 SG CYS A 51 8.609 -29.197 9.079 1.00 50.34 S ATOM 0 H CYS A 51 6.674 -32.231 9.391 1.00 40.41 H new ATOM 0 HA CYS A 51 7.393 -30.653 7.077 1.00 60.31 H new ATOM 0 HB2 CYS A 51 8.616 -31.519 9.662 1.00 64.45 H new ATOM 0 HB3 CYS A 51 9.729 -31.183 8.350 1.00 64.45 H new ATOM 0 HG CYS A 51 9.522 -28.862 9.942 1.00 50.34 H new ATOM 736 N GLY A 52 8.198 -33.814 7.312 1.00 5.21 N ATOM 737 CA GLY A 52 8.749 -34.931 6.566 1.00 14.42 C ATOM 738 C GLY A 52 7.995 -36.222 6.816 1.00 41.10 C ATOM 739 O GLY A 52 7.448 -36.431 7.900 1.00 44.12 O ATOM 0 H GLY A 52 7.735 -34.068 8.185 1.00 5.21 H new ATOM 0 HA2 GLY A 52 8.725 -34.700 5.501 1.00 14.42 H new ATOM 0 HA3 GLY A 52 9.795 -35.066 6.839 1.00 14.42 H new ATOM 743 N LEU A 53 7.964 -37.090 5.811 1.00 32.43 N ATOM 744 CA LEU A 53 7.270 -38.368 5.926 1.00 32.52 C ATOM 745 C LEU A 53 8.254 -39.531 5.854 1.00 65.21 C ATOM 746 O LEU A 53 9.215 -39.497 5.085 1.00 4.21 O ATOM 747 CB LEU A 53 6.222 -38.503 4.820 1.00 32.31 C ATOM 748 CG LEU A 53 5.346 -37.274 4.571 1.00 25.54 C ATOM 749 CD1 LEU A 53 4.986 -36.601 5.886 1.00 5.44 C ATOM 750 CD2 LEU A 53 6.052 -36.296 3.644 1.00 2.21 C ATOM 0 H LEU A 53 8.411 -36.932 4.908 1.00 32.43 H new ATOM 0 HA LEU A 53 6.772 -38.397 6.895 1.00 32.52 H new ATOM 0 HB2 LEU A 53 6.734 -38.754 3.891 1.00 32.31 H new ATOM 0 HB3 LEU A 53 5.573 -39.344 5.063 1.00 32.31 H new ATOM 0 HG LEU A 53 4.424 -37.599 4.089 1.00 25.54 H new ATOM 0 HD11 LEU A 53 4.363 -35.729 5.690 1.00 5.44 H new ATOM 0 HD12 LEU A 53 4.440 -37.303 6.516 1.00 5.44 H new ATOM 0 HD13 LEU A 53 5.897 -36.288 6.396 1.00 5.44 H new ATOM 0 HD21 LEU A 53 5.415 -35.428 3.478 1.00 2.21 H new ATOM 0 HD22 LEU A 53 6.990 -35.976 4.098 1.00 2.21 H new ATOM 0 HD23 LEU A 53 6.258 -36.783 2.691 1.00 2.21 H new ATOM 762 N ARG A 54 8.007 -40.560 6.658 1.00 23.01 N ATOM 763 CA ARG A 54 8.871 -41.734 6.685 1.00 45.15 C ATOM 764 C ARG A 54 8.203 -42.917 5.991 1.00 73.11 C ATOM 765 O ARG A 54 6.995 -42.909 5.754 1.00 55.22 O ATOM 766 CB ARG A 54 9.219 -42.105 8.127 1.00 5.13 C ATOM 767 CG ARG A 54 10.681 -42.472 8.326 1.00 31.30 C ATOM 768 CD ARG A 54 11.217 -41.932 9.643 1.00 71.43 C ATOM 769 NE ARG A 54 10.722 -42.692 10.788 1.00 52.42 N ATOM 770 CZ ARG A 54 11.090 -42.454 12.042 1.00 64.33 C ATOM 771 NH1 ARG A 54 11.953 -41.484 12.310 1.00 13.34 N ATOM 772 NH2 ARG A 54 10.596 -43.188 13.030 1.00 33.52 N ATOM 0 H ARG A 54 7.215 -40.604 7.300 1.00 23.01 H new ATOM 0 HA ARG A 54 9.788 -41.491 6.149 1.00 45.15 H new ATOM 0 HB2 ARG A 54 8.972 -41.267 8.779 1.00 5.13 H new ATOM 0 HB3 ARG A 54 8.597 -42.945 8.437 1.00 5.13 H new ATOM 0 HG2 ARG A 54 10.791 -43.556 8.304 1.00 31.30 H new ATOM 0 HG3 ARG A 54 11.272 -42.075 7.501 1.00 31.30 H new ATOM 0 HD2 ARG A 54 12.306 -41.963 9.631 1.00 71.43 H new ATOM 0 HD3 ARG A 54 10.929 -40.886 9.750 1.00 71.43 H new ATOM 0 HE ARG A 54 10.058 -43.446 10.615 1.00 52.42 H new ATOM 0 HH11 ARG A 54 12.336 -40.918 11.552 1.00 13.34 H new ATOM 0 HH12 ARG A 54 12.234 -41.303 13.274 1.00 13.34 H new ATOM 0 HH21 ARG A 54 9.933 -43.936 12.827 1.00 33.52 H new ATOM 0 HH22 ARG A 54 10.879 -43.004 13.993 1.00 33.52 H new ATOM 786 N TYR A 55 8.996 -43.932 5.668 1.00 61.30 N ATOM 787 CA TYR A 55 8.482 -45.121 4.999 1.00 72.41 C ATOM 788 C TYR A 55 8.350 -46.283 5.979 1.00 75.44 C ATOM 789 O TYR A 55 9.286 -46.601 6.712 1.00 70.53 O ATOM 790 CB TYR A 55 9.400 -45.518 3.841 1.00 15.21 C ATOM 791 CG TYR A 55 8.740 -45.417 2.484 1.00 3.11 C ATOM 792 CD1 TYR A 55 7.637 -46.200 2.166 1.00 4.00 C ATOM 793 CD2 TYR A 55 9.221 -44.540 1.520 1.00 53.41 C ATOM 794 CE1 TYR A 55 7.032 -46.112 0.927 1.00 2.23 C ATOM 795 CE2 TYR A 55 8.621 -44.444 0.279 1.00 10.32 C ATOM 796 CZ TYR A 55 7.527 -45.232 -0.012 1.00 43.05 C ATOM 797 OH TYR A 55 6.928 -45.140 -1.248 1.00 31.42 O ATOM 0 H TYR A 55 9.998 -43.955 5.859 1.00 61.30 H new ATOM 0 HA TYR A 55 7.493 -44.886 4.606 1.00 72.41 H new ATOM 0 HB2 TYR A 55 10.284 -44.881 3.854 1.00 15.21 H new ATOM 0 HB3 TYR A 55 9.742 -46.541 3.994 1.00 15.21 H new ATOM 0 HD1 TYR A 55 7.246 -46.889 2.900 1.00 4.00 H new ATOM 0 HD2 TYR A 55 10.078 -43.923 1.744 1.00 53.41 H new ATOM 0 HE1 TYR A 55 6.176 -46.729 0.695 1.00 2.23 H new ATOM 0 HE2 TYR A 55 9.006 -43.756 -0.459 1.00 10.32 H new ATOM 0 HH TYR A 55 6.028 -45.525 -1.205 1.00 31.42 H new ATOM 807 N ARG A 56 7.180 -46.914 5.984 1.00 15.31 N ATOM 808 CA ARG A 56 6.923 -48.040 6.873 1.00 32.32 C ATOM 809 C ARG A 56 6.393 -49.239 6.092 1.00 34.24 C ATOM 810 O ARG A 56 5.204 -49.315 5.783 1.00 3.41 O ATOM 811 CB ARG A 56 5.922 -47.642 7.959 1.00 32.44 C ATOM 812 CG ARG A 56 5.787 -48.672 9.070 1.00 53.43 C ATOM 813 CD ARG A 56 4.544 -49.529 8.886 1.00 24.22 C ATOM 814 NE ARG A 56 4.762 -50.907 9.318 1.00 32.24 N ATOM 815 CZ ARG A 56 4.946 -51.259 10.586 1.00 70.41 C ATOM 816 NH1 ARG A 56 4.939 -50.340 11.541 1.00 55.42 N ATOM 817 NH2 ARG A 56 5.138 -52.534 10.900 1.00 34.24 N ATOM 0 H ARG A 56 6.395 -46.664 5.382 1.00 15.31 H new ATOM 0 HA ARG A 56 7.865 -48.322 7.343 1.00 32.32 H new ATOM 0 HB2 ARG A 56 6.229 -46.690 8.393 1.00 32.44 H new ATOM 0 HB3 ARG A 56 4.946 -47.484 7.501 1.00 32.44 H new ATOM 0 HG2 ARG A 56 6.671 -49.310 9.086 1.00 53.43 H new ATOM 0 HG3 ARG A 56 5.742 -48.165 10.034 1.00 53.43 H new ATOM 0 HD2 ARG A 56 3.719 -49.097 9.452 1.00 24.22 H new ATOM 0 HD3 ARG A 56 4.249 -49.520 7.837 1.00 24.22 H new ATOM 0 HE ARG A 56 4.774 -51.639 8.608 1.00 32.24 H new ATOM 0 HH11 ARG A 56 4.792 -49.359 11.304 1.00 55.42 H new ATOM 0 HH12 ARG A 56 5.081 -50.614 12.513 1.00 55.42 H new ATOM 0 HH21 ARG A 56 5.144 -53.244 10.168 1.00 34.24 H new ATOM 0 HH22 ARG A 56 5.279 -52.804 11.873 1.00 34.24 H new ATOM 831 N ASN A 57 7.283 -50.174 5.777 1.00 61.03 N ATOM 832 CA ASN A 57 6.905 -51.369 5.031 1.00 41.01 C ATOM 833 C ASN A 57 7.142 -52.626 5.862 1.00 34.40 C ATOM 834 O ASN A 57 7.996 -52.663 6.748 1.00 34.31 O ATOM 835 CB ASN A 57 7.697 -51.452 3.724 1.00 14.51 C ATOM 836 CG ASN A 57 6.802 -51.392 2.501 1.00 15.44 C ATOM 837 OD1 ASN A 57 6.049 -50.435 2.315 1.00 4.12 O ATOM 838 ND2 ASN A 57 6.879 -52.417 1.661 1.00 50.21 N ATOM 0 H ASN A 57 8.271 -50.128 6.027 1.00 61.03 H new ATOM 0 HA ASN A 57 5.842 -51.302 4.800 1.00 41.01 H new ATOM 0 HB2 ASN A 57 8.416 -50.634 3.685 1.00 14.51 H new ATOM 0 HB3 ASN A 57 8.269 -52.380 3.707 1.00 14.51 H new ATOM 0 HD21 ASN A 57 6.300 -52.433 0.821 1.00 50.21 H new ATOM 0 HD22 ASN A 57 7.517 -53.189 1.855 1.00 50.21 H new ATOM 962 N VAL A 66 10.416 -41.219 2.478 1.00 3.30 N ATOM 963 CA VAL A 66 9.979 -40.311 1.424 1.00 12.35 C ATOM 964 C VAL A 66 10.887 -39.089 1.339 1.00 25.52 C ATOM 965 O VAL A 66 10.964 -38.294 2.275 1.00 5.25 O ATOM 966 CB VAL A 66 8.529 -39.843 1.652 1.00 20.25 C ATOM 967 CG1 VAL A 66 8.107 -38.864 0.568 1.00 12.31 C ATOM 968 CG2 VAL A 66 7.587 -41.036 1.701 1.00 35.31 C ATOM 0 HA VAL A 66 10.032 -40.866 0.487 1.00 12.35 H new ATOM 0 HB VAL A 66 8.478 -39.329 2.612 1.00 20.25 H new ATOM 0 HG11 VAL A 66 7.080 -38.545 0.746 1.00 12.31 H new ATOM 0 HG12 VAL A 66 8.765 -37.995 0.586 1.00 12.31 H new ATOM 0 HG13 VAL A 66 8.173 -39.349 -0.406 1.00 12.31 H new ATOM 0 HG21 VAL A 66 6.567 -40.688 1.863 1.00 35.31 H new ATOM 0 HG22 VAL A 66 7.640 -41.580 0.758 1.00 35.31 H new ATOM 0 HG23 VAL A 66 7.879 -41.697 2.518 1.00 35.31 H new ATOM 978 N ARG A 67 11.574 -38.947 0.210 1.00 32.21 N ATOM 979 CA ARG A 67 12.478 -37.823 0.002 1.00 4.24 C ATOM 980 C ARG A 67 11.701 -36.516 -0.123 1.00 41.30 C ATOM 981 O ARG A 67 10.630 -36.473 -0.731 1.00 24.45 O ATOM 982 CB ARG A 67 13.325 -38.047 -1.252 1.00 25.14 C ATOM 983 CG ARG A 67 14.191 -36.854 -1.623 1.00 62.41 C ATOM 984 CD ARG A 67 15.265 -36.598 -0.577 1.00 61.23 C ATOM 985 NE ARG A 67 15.531 -35.173 -0.404 1.00 43.30 N ATOM 986 CZ ARG A 67 16.628 -34.695 0.174 1.00 51.13 C ATOM 987 NH1 ARG A 67 17.556 -35.524 0.631 1.00 73.42 N ATOM 988 NH2 ARG A 67 16.798 -33.385 0.295 1.00 44.55 N ATOM 0 H ARG A 67 11.521 -39.597 -0.575 1.00 32.21 H new ATOM 0 HA ARG A 67 13.136 -37.753 0.869 1.00 4.24 H new ATOM 0 HB2 ARG A 67 13.965 -38.916 -1.098 1.00 25.14 H new ATOM 0 HB3 ARG A 67 12.666 -38.281 -2.088 1.00 25.14 H new ATOM 0 HG2 ARG A 67 14.659 -37.030 -2.591 1.00 62.41 H new ATOM 0 HG3 ARG A 67 13.565 -35.968 -1.728 1.00 62.41 H new ATOM 0 HD2 ARG A 67 14.953 -37.027 0.375 1.00 61.23 H new ATOM 0 HD3 ARG A 67 16.184 -37.106 -0.869 1.00 61.23 H new ATOM 0 HE ARG A 67 14.837 -34.508 -0.745 1.00 43.30 H new ATOM 0 HH11 ARG A 67 17.429 -36.532 0.539 1.00 73.42 H new ATOM 0 HH12 ARG A 67 18.397 -35.154 1.074 1.00 73.42 H new ATOM 0 HH21 ARG A 67 16.086 -32.744 -0.056 1.00 44.55 H new ATOM 0 HH22 ARG A 67 17.640 -33.019 0.739 1.00 44.55 H new ATOM 1002 N LEU A 68 12.246 -35.451 0.456 1.00 64.54 N ATOM 1003 CA LEU A 68 11.604 -34.142 0.409 1.00 23.44 C ATOM 1004 C LEU A 68 12.547 -33.094 -0.171 1.00 44.44 C ATOM 1005 O LEU A 68 13.626 -32.847 0.367 1.00 25.35 O ATOM 1006 CB LEU A 68 11.157 -33.722 1.810 1.00 33.35 C ATOM 1007 CG LEU A 68 10.559 -32.320 1.932 1.00 73.22 C ATOM 1008 CD1 LEU A 68 11.659 -31.284 2.100 1.00 15.54 C ATOM 1009 CD2 LEU A 68 9.702 -31.999 0.716 1.00 50.31 C ATOM 0 H LEU A 68 13.131 -35.469 0.963 1.00 64.54 H new ATOM 0 HA LEU A 68 10.730 -34.216 -0.238 1.00 23.44 H new ATOM 0 HB2 LEU A 68 10.420 -34.442 2.165 1.00 33.35 H new ATOM 0 HB3 LEU A 68 12.015 -33.789 2.479 1.00 33.35 H new ATOM 0 HG LEU A 68 9.924 -32.292 2.817 1.00 73.22 H new ATOM 0 HD11 LEU A 68 11.215 -30.292 2.185 1.00 15.54 H new ATOM 0 HD12 LEU A 68 12.231 -31.504 3.001 1.00 15.54 H new ATOM 0 HD13 LEU A 68 12.321 -31.312 1.234 1.00 15.54 H new ATOM 0 HD21 LEU A 68 9.284 -30.998 0.819 1.00 50.31 H new ATOM 0 HD22 LEU A 68 10.315 -32.045 -0.184 1.00 50.31 H new ATOM 0 HD23 LEU A 68 8.892 -32.724 0.640 1.00 50.31 H new ATOM 1021 N VAL A 69 12.132 -32.477 -1.273 1.00 52.31 N ATOM 1022 CA VAL A 69 12.938 -31.452 -1.925 1.00 54.55 C ATOM 1023 C VAL A 69 12.069 -30.296 -2.410 1.00 4.21 C ATOM 1024 O VAL A 69 11.080 -30.502 -3.111 1.00 75.31 O ATOM 1025 CB VAL A 69 13.719 -32.028 -3.121 1.00 21.31 C ATOM 1026 CG1 VAL A 69 12.793 -32.819 -4.033 1.00 4.02 C ATOM 1027 CG2 VAL A 69 14.415 -30.915 -3.889 1.00 54.23 C ATOM 0 H VAL A 69 11.242 -32.669 -1.733 1.00 52.31 H new ATOM 0 HA VAL A 69 13.645 -31.085 -1.181 1.00 54.55 H new ATOM 0 HB VAL A 69 14.482 -32.707 -2.741 1.00 21.31 H new ATOM 0 HG11 VAL A 69 13.363 -33.218 -4.872 1.00 4.02 H new ATOM 0 HG12 VAL A 69 12.347 -33.641 -3.474 1.00 4.02 H new ATOM 0 HG13 VAL A 69 12.005 -32.165 -4.407 1.00 4.02 H new ATOM 0 HG21 VAL A 69 14.962 -31.340 -4.730 1.00 54.23 H new ATOM 0 HG22 VAL A 69 13.672 -30.209 -4.259 1.00 54.23 H new ATOM 0 HG23 VAL A 69 15.111 -30.397 -3.229 1.00 54.23 H new ATOM 1037 N GLU A 70 12.448 -29.079 -2.031 1.00 61.02 N ATOM 1038 CA GLU A 70 11.703 -27.890 -2.427 1.00 51.15 C ATOM 1039 C GLU A 70 10.239 -28.002 -2.013 1.00 74.31 C ATOM 1040 O GLU A 70 9.361 -27.394 -2.624 1.00 32.10 O ATOM 1041 CB GLU A 70 11.802 -27.679 -3.940 1.00 33.52 C ATOM 1042 CG GLU A 70 13.226 -27.504 -4.438 1.00 42.32 C ATOM 1043 CD GLU A 70 14.022 -26.524 -3.598 1.00 14.24 C ATOM 1044 OE1 GLU A 70 15.103 -26.908 -3.104 1.00 52.31 O ATOM 1045 OE2 GLU A 70 13.563 -25.374 -3.433 1.00 44.01 O ATOM 0 H GLU A 70 13.266 -28.891 -1.451 1.00 61.02 H new ATOM 0 HA GLU A 70 12.142 -27.032 -1.918 1.00 51.15 H new ATOM 0 HB2 GLU A 70 11.351 -28.532 -4.448 1.00 33.52 H new ATOM 0 HB3 GLU A 70 11.219 -26.800 -4.215 1.00 33.52 H new ATOM 0 HG2 GLU A 70 13.729 -28.471 -4.436 1.00 42.32 H new ATOM 0 HG3 GLU A 70 13.205 -27.158 -5.471 1.00 42.32 H new ATOM 1052 N GLY A 71 9.983 -28.786 -0.970 1.00 22.12 N ATOM 1053 CA GLY A 71 8.625 -28.965 -0.491 1.00 72.35 C ATOM 1054 C GLY A 71 7.919 -30.122 -1.171 1.00 54.52 C ATOM 1055 O GLY A 71 7.007 -30.722 -0.601 1.00 50.12 O ATOM 0 H GLY A 71 10.692 -29.301 -0.448 1.00 22.12 H new ATOM 0 HA2 GLY A 71 8.642 -29.136 0.585 1.00 72.35 H new ATOM 0 HA3 GLY A 71 8.060 -28.048 -0.660 1.00 72.35 H new ATOM 1059 N ILE A 72 8.338 -30.433 -2.393 1.00 24.54 N ATOM 1060 CA ILE A 72 7.739 -31.525 -3.150 1.00 41.13 C ATOM 1061 C ILE A 72 8.284 -32.874 -2.695 1.00 61.40 C ATOM 1062 O ILE A 72 9.478 -33.150 -2.825 1.00 34.14 O ATOM 1063 CB ILE A 72 7.990 -31.366 -4.661 1.00 44.24 C ATOM 1064 CG1 ILE A 72 7.401 -30.046 -5.162 1.00 50.33 C ATOM 1065 CG2 ILE A 72 7.396 -32.541 -5.424 1.00 2.42 C ATOM 1066 CD1 ILE A 72 8.433 -29.105 -5.744 1.00 21.11 C ATOM 0 H ILE A 72 9.090 -29.944 -2.880 1.00 24.54 H new ATOM 0 HA ILE A 72 6.666 -31.488 -2.962 1.00 41.13 H new ATOM 0 HB ILE A 72 9.066 -31.352 -4.836 1.00 44.24 H new ATOM 0 HG12 ILE A 72 6.647 -30.259 -5.920 1.00 50.33 H new ATOM 0 HG13 ILE A 72 6.892 -29.548 -4.337 1.00 50.33 H new ATOM 0 HG21 ILE A 72 7.582 -32.414 -6.490 1.00 2.42 H new ATOM 0 HG22 ILE A 72 7.858 -33.467 -5.083 1.00 2.42 H new ATOM 0 HG23 ILE A 72 6.322 -32.585 -5.246 1.00 2.42 H new ATOM 0 HD11 ILE A 72 7.944 -28.190 -6.079 1.00 21.11 H new ATOM 0 HD12 ILE A 72 9.174 -28.862 -4.983 1.00 21.11 H new ATOM 0 HD13 ILE A 72 8.925 -29.584 -6.591 1.00 21.11 H new ATOM 1078 N LEU A 73 7.402 -33.713 -2.163 1.00 21.22 N ATOM 1079 CA LEU A 73 7.794 -35.036 -1.690 1.00 32.45 C ATOM 1080 C LEU A 73 8.070 -35.974 -2.861 1.00 13.14 C ATOM 1081 O LEU A 73 7.164 -36.317 -3.622 1.00 4.22 O ATOM 1082 CB LEU A 73 6.700 -35.625 -0.797 1.00 53.11 C ATOM 1083 CG LEU A 73 6.625 -35.072 0.626 1.00 12.44 C ATOM 1084 CD1 LEU A 73 7.949 -35.271 1.347 1.00 42.01 C ATOM 1085 CD2 LEU A 73 6.243 -33.599 0.607 1.00 54.22 C ATOM 0 H LEU A 73 6.411 -33.501 -2.048 1.00 21.22 H new ATOM 0 HA LEU A 73 8.711 -34.930 -1.110 1.00 32.45 H new ATOM 0 HB2 LEU A 73 5.737 -35.461 -1.280 1.00 53.11 H new ATOM 0 HB3 LEU A 73 6.848 -36.703 -0.739 1.00 53.11 H new ATOM 0 HG LEU A 73 5.854 -35.620 1.167 1.00 12.44 H new ATOM 0 HD11 LEU A 73 7.876 -34.871 2.358 1.00 42.01 H new ATOM 0 HD12 LEU A 73 8.182 -36.335 1.393 1.00 42.01 H new ATOM 0 HD13 LEU A 73 8.739 -34.750 0.807 1.00 42.01 H new ATOM 0 HD21 LEU A 73 6.194 -33.223 1.629 1.00 54.22 H new ATOM 0 HD22 LEU A 73 6.991 -33.036 0.048 1.00 54.22 H new ATOM 0 HD23 LEU A 73 5.270 -33.482 0.130 1.00 54.22 H new ATOM 1097 N HIS A 74 9.326 -36.387 -2.998 1.00 33.31 N ATOM 1098 CA HIS A 74 9.721 -37.288 -4.075 1.00 34.21 C ATOM 1099 C HIS A 74 9.450 -38.741 -3.695 1.00 12.22 C ATOM 1100 O HIS A 74 9.503 -39.105 -2.521 1.00 31.43 O ATOM 1101 CB HIS A 74 11.202 -37.103 -4.406 1.00 32.02 C ATOM 1102 CG HIS A 74 11.469 -36.908 -5.867 1.00 23.44 C ATOM 1103 ND1 HIS A 74 11.137 -37.844 -6.824 1.00 10.33 N ATOM 1104 CD2 HIS A 74 12.040 -35.877 -6.532 1.00 74.25 C ATOM 1105 CE1 HIS A 74 11.493 -37.397 -8.015 1.00 32.01 C ATOM 1106 NE2 HIS A 74 12.042 -36.205 -7.866 1.00 25.31 N ATOM 0 H HIS A 74 10.087 -36.112 -2.377 1.00 33.31 H new ATOM 0 HA HIS A 74 9.127 -37.044 -4.956 1.00 34.21 H new ATOM 0 HB2 HIS A 74 11.584 -36.242 -3.857 1.00 32.02 H new ATOM 0 HB3 HIS A 74 11.756 -37.975 -4.057 1.00 32.02 H new ATOM 0 HD2 HIS A 74 12.423 -34.966 -6.095 1.00 74.25 H new ATOM 0 HE1 HIS A 74 11.358 -37.918 -8.951 1.00 32.01 H new ATOM 0 HE2 HIS A 74 12.408 -35.623 -8.619 1.00 25.31 H new ATOM 1114 N ALA A 75 9.159 -39.565 -4.696 1.00 12.00 N ATOM 1115 CA ALA A 75 8.881 -40.977 -4.467 1.00 30.34 C ATOM 1116 C ALA A 75 10.105 -41.834 -4.770 1.00 64.12 C ATOM 1117 O ALA A 75 11.000 -41.438 -5.517 1.00 43.02 O ATOM 1118 CB ALA A 75 7.698 -41.426 -5.311 1.00 74.40 C ATOM 0 H ALA A 75 9.110 -39.279 -5.674 1.00 12.00 H new ATOM 0 HA ALA A 75 8.631 -41.106 -3.414 1.00 30.34 H new ATOM 0 HB1 ALA A 75 7.502 -42.483 -5.130 1.00 74.40 H new ATOM 0 HB2 ALA A 75 6.817 -40.842 -5.043 1.00 74.40 H new ATOM 0 HB3 ALA A 75 7.926 -41.275 -6.366 1.00 74.40 H new ATOM 1124 N PRO A 76 10.149 -43.037 -4.178 1.00 12.31 N ATOM 1125 CA PRO A 76 11.259 -43.974 -4.370 1.00 61.33 C ATOM 1126 C PRO A 76 11.287 -44.558 -5.779 1.00 24.13 C ATOM 1127 O PRO A 76 10.504 -44.160 -6.642 1.00 24.55 O ATOM 1128 CB PRO A 76 10.978 -45.073 -3.342 1.00 2.43 C ATOM 1129 CG PRO A 76 9.506 -45.019 -3.122 1.00 54.45 C ATOM 1130 CD PRO A 76 9.117 -43.574 -3.275 1.00 71.01 C ATOM 0 HA PRO A 76 12.227 -43.490 -4.243 1.00 61.33 H new ATOM 0 HB2 PRO A 76 11.287 -46.050 -3.713 1.00 2.43 H new ATOM 0 HB3 PRO A 76 11.523 -44.897 -2.415 1.00 2.43 H new ATOM 0 HG2 PRO A 76 8.980 -45.643 -3.845 1.00 54.45 H new ATOM 0 HG3 PRO A 76 9.246 -45.390 -2.131 1.00 54.45 H new ATOM 0 HD2 PRO A 76 8.118 -43.469 -3.699 1.00 71.01 H new ATOM 0 HD3 PRO A 76 9.112 -43.055 -2.316 1.00 71.01 H new ATOM 1138 N ASP A 77 12.193 -45.503 -6.004 1.00 44.02 N ATOM 1139 CA ASP A 77 12.322 -46.143 -7.308 1.00 45.02 C ATOM 1140 C ASP A 77 11.241 -47.201 -7.503 1.00 65.54 C ATOM 1141 O ASP A 77 11.151 -47.823 -8.562 1.00 4.13 O ATOM 1142 CB ASP A 77 13.707 -46.777 -7.454 1.00 53.23 C ATOM 1143 CG ASP A 77 14.667 -45.898 -8.231 1.00 51.14 C ATOM 1144 OD1 ASP A 77 15.689 -46.423 -8.721 1.00 73.23 O ATOM 1145 OD2 ASP A 77 14.396 -44.685 -8.350 1.00 41.25 O ATOM 0 H ASP A 77 12.849 -45.843 -5.301 1.00 44.02 H new ATOM 0 HA ASP A 77 12.199 -45.378 -8.075 1.00 45.02 H new ATOM 0 HB2 ASP A 77 14.119 -46.974 -6.464 1.00 53.23 H new ATOM 0 HB3 ASP A 77 13.612 -47.739 -7.957 1.00 53.23 H new ATOM 1150 N ALA A 78 10.424 -47.402 -6.475 1.00 10.31 N ATOM 1151 CA ALA A 78 9.349 -48.384 -6.534 1.00 32.24 C ATOM 1152 C ALA A 78 7.986 -47.703 -6.594 1.00 73.22 C ATOM 1153 O ALA A 78 7.019 -48.271 -7.100 1.00 70.52 O ATOM 1154 CB ALA A 78 9.421 -49.318 -5.335 1.00 24.41 C ATOM 0 H ALA A 78 10.486 -46.897 -5.591 1.00 10.31 H new ATOM 0 HA ALA A 78 9.475 -48.969 -7.445 1.00 32.24 H new ATOM 0 HB1 ALA A 78 8.612 -50.046 -5.392 1.00 24.41 H new ATOM 0 HB2 ALA A 78 10.379 -49.839 -5.336 1.00 24.41 H new ATOM 0 HB3 ALA A 78 9.324 -48.739 -4.417 1.00 24.41 H new ATOM 1160 N GLY A 79 7.916 -46.482 -6.074 1.00 13.43 N ATOM 1161 CA GLY A 79 6.666 -45.744 -6.078 1.00 51.12 C ATOM 1162 C GLY A 79 6.126 -45.509 -4.681 1.00 45.12 C ATOM 1163 O GLY A 79 6.737 -45.923 -3.695 1.00 55.15 O ATOM 0 H GLY A 79 8.703 -45.990 -5.650 1.00 13.43 H new ATOM 0 HA2 GLY A 79 6.816 -44.784 -6.572 1.00 51.12 H new ATOM 0 HA3 GLY A 79 5.927 -46.291 -6.663 1.00 51.12 H new ATOM 1167 N TRP A 80 4.981 -44.842 -4.596 1.00 4.32 N ATOM 1168 CA TRP A 80 4.361 -44.551 -3.308 1.00 51.43 C ATOM 1169 C TRP A 80 3.889 -45.832 -2.630 1.00 14.44 C ATOM 1170 O TRP A 80 4.310 -46.148 -1.518 1.00 12.11 O ATOM 1171 CB TRP A 80 3.183 -43.592 -3.492 1.00 3.13 C ATOM 1172 CG TRP A 80 3.601 -42.204 -3.873 1.00 61.14 C ATOM 1173 CD1 TRP A 80 3.280 -41.538 -5.022 1.00 30.14 C ATOM 1174 CD2 TRP A 80 4.419 -41.314 -3.106 1.00 54.31 C ATOM 1175 NE1 TRP A 80 3.849 -40.287 -5.014 1.00 73.34 N ATOM 1176 CE2 TRP A 80 4.551 -40.125 -3.850 1.00 5.11 C ATOM 1177 CE3 TRP A 80 5.049 -41.404 -1.862 1.00 64.04 C ATOM 1178 CZ2 TRP A 80 5.290 -39.038 -3.390 1.00 2.02 C ATOM 1179 CZ3 TRP A 80 5.782 -40.325 -1.407 1.00 44.44 C ATOM 1180 CH2 TRP A 80 5.897 -39.154 -2.169 1.00 23.00 C ATOM 0 H TRP A 80 4.463 -44.493 -5.402 1.00 4.32 H new ATOM 0 HA TRP A 80 5.109 -44.079 -2.670 1.00 51.43 H new ATOM 0 HB2 TRP A 80 2.518 -43.987 -4.260 1.00 3.13 H new ATOM 0 HB3 TRP A 80 2.610 -43.550 -2.566 1.00 3.13 H new ATOM 0 HD1 TRP A 80 2.669 -41.936 -5.819 1.00 30.14 H new ATOM 0 HE1 TRP A 80 3.762 -39.592 -5.755 1.00 73.34 H new ATOM 0 HE3 TRP A 80 4.964 -42.301 -1.267 1.00 64.04 H new ATOM 0 HZ2 TRP A 80 5.381 -38.135 -3.976 1.00 2.02 H new ATOM 0 HZ3 TRP A 80 6.275 -40.385 -0.448 1.00 44.44 H new ATOM 0 HH2 TRP A 80 6.476 -38.327 -1.785 1.00 23.00 H new ATOM 1191 N GLY A 81 3.011 -46.566 -3.306 1.00 72.24 N ATOM 1192 CA GLY A 81 2.496 -47.805 -2.752 1.00 43.22 C ATOM 1193 C GLY A 81 1.315 -47.580 -1.829 1.00 23.32 C ATOM 1194 O GLY A 81 0.701 -46.514 -1.844 1.00 23.53 O ATOM 0 H GLY A 81 2.647 -46.325 -4.228 1.00 72.24 H new ATOM 0 HA2 GLY A 81 2.197 -48.466 -3.565 1.00 43.22 H new ATOM 0 HA3 GLY A 81 3.290 -48.312 -2.204 1.00 43.22 H new ATOM 1198 N ASN A 82 0.996 -48.588 -1.024 1.00 34.33 N ATOM 1199 CA ASN A 82 -0.122 -48.497 -0.091 1.00 4.42 C ATOM 1200 C ASN A 82 0.321 -48.856 1.325 1.00 53.25 C ATOM 1201 O ASN A 82 -0.443 -49.436 2.097 1.00 14.22 O ATOM 1202 CB ASN A 82 -1.259 -49.421 -0.532 1.00 5.42 C ATOM 1203 CG ASN A 82 -1.336 -49.563 -2.040 1.00 24.44 C ATOM 1204 OD1 ASN A 82 -1.355 -48.436 -2.740 1.00 13.33 O flip ATOM 1205 ND2 ASN A 82 -1.377 -50.675 -2.568 1.00 43.53 N flip ATOM 0 H ASN A 82 1.495 -49.477 -0.999 1.00 34.33 H new ATOM 0 HA ASN A 82 -0.480 -47.467 -0.091 1.00 4.42 H new ATOM 0 HB2 ASN A 82 -1.119 -50.405 -0.084 1.00 5.42 H new ATOM 0 HB3 ASN A 82 -2.206 -49.032 -0.157 1.00 5.42 H new ATOM 0 HD21 ASN A 82 -1.360 -51.515 -1.990 1.00 43.53 H new ATOM 0 HD22 ASN A 82 -1.428 -50.756 -3.584 1.00 43.53 H new ATOM 1212 N LEU A 83 1.558 -48.507 1.658 1.00 63.00 N ATOM 1213 CA LEU A 83 2.103 -48.792 2.981 1.00 43.40 C ATOM 1214 C LEU A 83 1.831 -47.639 3.942 1.00 53.33 C ATOM 1215 O LEU A 83 1.146 -46.676 3.595 1.00 70.22 O ATOM 1216 CB LEU A 83 3.608 -49.049 2.890 1.00 63.54 C ATOM 1217 CG LEU A 83 4.404 -48.078 2.017 1.00 10.23 C ATOM 1218 CD1 LEU A 83 4.322 -48.484 0.554 1.00 24.42 C ATOM 1219 CD2 LEU A 83 3.899 -46.655 2.206 1.00 14.03 C ATOM 0 H LEU A 83 2.203 -48.026 1.031 1.00 63.00 H new ATOM 0 HA LEU A 83 1.610 -49.685 3.365 1.00 43.40 H new ATOM 0 HB2 LEU A 83 4.022 -49.023 3.898 1.00 63.54 H new ATOM 0 HB3 LEU A 83 3.761 -50.058 2.508 1.00 63.54 H new ATOM 0 HG LEU A 83 5.449 -48.116 2.325 1.00 10.23 H new ATOM 0 HD11 LEU A 83 4.894 -47.781 -0.051 1.00 24.42 H new ATOM 0 HD12 LEU A 83 4.732 -49.486 0.431 1.00 24.42 H new ATOM 0 HD13 LEU A 83 3.281 -48.476 0.232 1.00 24.42 H new ATOM 0 HD21 LEU A 83 4.477 -45.977 1.577 1.00 14.03 H new ATOM 0 HD22 LEU A 83 2.847 -46.602 1.926 1.00 14.03 H new ATOM 0 HD23 LEU A 83 4.011 -46.365 3.251 1.00 14.03 H new ATOM 1231 N VAL A 84 2.373 -47.742 5.151 1.00 42.21 N ATOM 1232 CA VAL A 84 2.192 -46.706 6.161 1.00 34.41 C ATOM 1233 C VAL A 84 3.378 -45.749 6.187 1.00 61.43 C ATOM 1234 O VAL A 84 4.481 -46.100 5.766 1.00 52.24 O ATOM 1235 CB VAL A 84 2.008 -47.316 7.563 1.00 32.44 C ATOM 1236 CG1 VAL A 84 1.471 -46.275 8.533 1.00 40.40 C ATOM 1237 CG2 VAL A 84 1.085 -48.525 7.502 1.00 44.54 C ATOM 0 H VAL A 84 2.941 -48.533 5.455 1.00 42.21 H new ATOM 0 HA VAL A 84 1.291 -46.155 5.891 1.00 34.41 H new ATOM 0 HB VAL A 84 2.981 -47.648 7.925 1.00 32.44 H new ATOM 0 HG11 VAL A 84 1.348 -46.725 9.518 1.00 40.40 H new ATOM 0 HG12 VAL A 84 2.172 -45.443 8.599 1.00 40.40 H new ATOM 0 HG13 VAL A 84 0.507 -45.910 8.178 1.00 40.40 H new ATOM 0 HG21 VAL A 84 0.967 -48.943 8.502 1.00 44.54 H new ATOM 0 HG22 VAL A 84 0.111 -48.220 7.118 1.00 44.54 H new ATOM 0 HG23 VAL A 84 1.515 -49.278 6.842 1.00 44.54 H new ATOM 1247 N TYR A 85 3.145 -44.540 6.684 1.00 52.01 N ATOM 1248 CA TYR A 85 4.194 -43.531 6.763 1.00 41.30 C ATOM 1249 C TYR A 85 4.257 -42.918 8.159 1.00 71.40 C ATOM 1250 O TYR A 85 3.239 -42.785 8.838 1.00 75.13 O ATOM 1251 CB TYR A 85 3.956 -42.434 5.723 1.00 33.33 C ATOM 1252 CG TYR A 85 3.264 -41.211 6.281 1.00 2.12 C ATOM 1253 CD1 TYR A 85 1.884 -41.072 6.200 1.00 0.50 C ATOM 1254 CD2 TYR A 85 3.991 -40.194 6.888 1.00 34.13 C ATOM 1255 CE1 TYR A 85 1.248 -39.955 6.708 1.00 72.24 C ATOM 1256 CE2 TYR A 85 3.363 -39.075 7.400 1.00 73.10 C ATOM 1257 CZ TYR A 85 1.991 -38.960 7.307 1.00 23.11 C ATOM 1258 OH TYR A 85 1.362 -37.846 7.814 1.00 22.32 O ATOM 0 H TYR A 85 2.239 -44.235 7.038 1.00 52.01 H new ATOM 0 HA TYR A 85 5.147 -44.018 6.556 1.00 41.30 H new ATOM 0 HB2 TYR A 85 4.913 -42.136 5.296 1.00 33.33 H new ATOM 0 HB3 TYR A 85 3.356 -42.841 4.909 1.00 33.33 H new ATOM 0 HD1 TYR A 85 1.299 -41.850 5.732 1.00 0.50 H new ATOM 0 HD2 TYR A 85 5.065 -40.280 6.961 1.00 34.13 H new ATOM 0 HE1 TYR A 85 0.174 -39.862 6.636 1.00 72.24 H new ATOM 0 HE2 TYR A 85 3.943 -38.295 7.870 1.00 73.10 H new ATOM 0 HH TYR A 85 0.551 -37.663 7.295 1.00 22.32 H new ATOM 1268 N VAL A 86 5.461 -42.547 8.581 1.00 2.43 N ATOM 1269 CA VAL A 86 5.659 -41.946 9.895 1.00 30.43 C ATOM 1270 C VAL A 86 6.023 -40.471 9.776 1.00 1.23 C ATOM 1271 O VAL A 86 7.059 -40.119 9.211 1.00 20.45 O ATOM 1272 CB VAL A 86 6.763 -42.674 10.684 1.00 24.44 C ATOM 1273 CG1 VAL A 86 6.929 -42.057 12.065 1.00 70.13 C ATOM 1274 CG2 VAL A 86 6.452 -44.160 10.789 1.00 13.44 C ATOM 0 H VAL A 86 6.314 -42.652 8.032 1.00 2.43 H new ATOM 0 HA VAL A 86 4.715 -42.042 10.432 1.00 30.43 H new ATOM 0 HB VAL A 86 7.704 -42.560 10.146 1.00 24.44 H new ATOM 0 HG11 VAL A 86 7.713 -42.585 12.607 1.00 70.13 H new ATOM 0 HG12 VAL A 86 7.202 -41.006 11.964 1.00 70.13 H new ATOM 0 HG13 VAL A 86 5.991 -42.137 12.614 1.00 70.13 H new ATOM 0 HG21 VAL A 86 7.243 -44.658 11.350 1.00 13.44 H new ATOM 0 HG22 VAL A 86 5.501 -44.297 11.303 1.00 13.44 H new ATOM 0 HG23 VAL A 86 6.389 -44.590 9.789 1.00 13.44 H new ATOM 1284 N VAL A 87 5.164 -39.610 10.313 1.00 42.21 N ATOM 1285 CA VAL A 87 5.396 -38.171 10.269 1.00 52.13 C ATOM 1286 C VAL A 87 6.730 -37.809 10.911 1.00 62.10 C ATOM 1287 O VAL A 87 7.305 -38.599 11.659 1.00 13.43 O ATOM 1288 CB VAL A 87 4.269 -37.399 10.981 1.00 24.03 C ATOM 1289 CG1 VAL A 87 3.010 -37.384 10.129 1.00 72.32 C ATOM 1290 CG2 VAL A 87 3.991 -38.005 12.348 1.00 31.44 C ATOM 0 H VAL A 87 4.301 -39.884 10.783 1.00 42.21 H new ATOM 0 HA VAL A 87 5.414 -37.885 9.217 1.00 52.13 H new ATOM 0 HB VAL A 87 4.593 -36.368 11.124 1.00 24.03 H new ATOM 0 HG11 VAL A 87 2.225 -36.834 10.649 1.00 72.32 H new ATOM 0 HG12 VAL A 87 3.222 -36.900 9.176 1.00 72.32 H new ATOM 0 HG13 VAL A 87 2.679 -38.407 9.951 1.00 72.32 H new ATOM 0 HG21 VAL A 87 3.192 -37.448 12.837 1.00 31.44 H new ATOM 0 HG22 VAL A 87 3.688 -39.045 12.230 1.00 31.44 H new ATOM 0 HG23 VAL A 87 4.893 -37.957 12.958 1.00 31.44 H new ATOM 1300 N ASN A 88 7.218 -36.609 10.613 1.00 32.03 N ATOM 1301 CA ASN A 88 8.486 -36.142 11.162 1.00 53.40 C ATOM 1302 C ASN A 88 8.447 -34.638 11.415 1.00 4.42 C ATOM 1303 O ASN A 88 8.297 -33.845 10.485 1.00 12.45 O ATOM 1304 CB ASN A 88 9.634 -36.481 10.209 1.00 54.42 C ATOM 1305 CG ASN A 88 10.951 -36.671 10.935 1.00 2.01 C ATOM 1306 OD1 ASN A 88 10.978 -36.923 12.140 1.00 52.11 O ATOM 1307 ND2 ASN A 88 12.053 -36.551 10.203 1.00 13.34 N ATOM 0 H ASN A 88 6.755 -35.943 9.995 1.00 32.03 H new ATOM 0 HA ASN A 88 8.651 -36.649 12.113 1.00 53.40 H new ATOM 0 HB2 ASN A 88 9.390 -37.391 9.660 1.00 54.42 H new ATOM 0 HB3 ASN A 88 9.739 -35.684 9.473 1.00 54.42 H new ATOM 0 HD21 ASN A 88 12.969 -36.669 10.637 1.00 13.34 H new ATOM 0 HD22 ASN A 88 11.983 -36.341 9.207 1.00 13.34 H new