USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 322 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 21 ASN : amide:sc= 0.649 K(o=0.65,f=-3.7!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 26 HIS : no HE2:sc= 0.303 K(o=1.4,f=-6.7!) USER MOD Single : A 27 SER OG : rot -27:sc= 1.23 USER MOD Single : A 43 HIS : no HE2:sc= 1.18 K(o=1.2,f=-4.6!) USER MOD Single : A 47 SER OG : rot 180:sc= 0.0277 USER MOD Single : A 51 CYS SG : rot 59:sc= -0.717! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -177:sc= -0.162! (180deg=-0.559!) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 7.185 28.226 -17.599 1.00 10.03 N ATOM 187 CA ALA A 15 8.586 28.034 -17.931 1.00 40.42 C ATOM 188 C ALA A 15 9.127 26.810 -17.207 1.00 10.11 C ATOM 189 O ALA A 15 8.426 26.196 -16.411 1.00 53.33 O ATOM 190 CB ALA A 15 9.393 29.272 -17.566 1.00 42.14 C ATOM 0 HA ALA A 15 8.676 27.874 -19.005 1.00 40.42 H new ATOM 0 HB1 ALA A 15 10.441 29.112 -17.821 1.00 42.14 H new ATOM 0 HB2 ALA A 15 9.012 30.131 -18.119 1.00 42.14 H new ATOM 0 HB3 ALA A 15 9.305 29.461 -16.496 1.00 42.14 H new ATOM 196 N PHE A 16 10.364 26.449 -17.492 1.00 2.14 N ATOM 197 CA PHE A 16 11.013 25.332 -16.820 1.00 60.34 C ATOM 198 C PHE A 16 12.463 25.683 -16.517 1.00 23.33 C ATOM 199 O PHE A 16 13.096 26.411 -17.274 1.00 2.33 O ATOM 200 CB PHE A 16 10.927 24.062 -17.681 1.00 41.43 C ATOM 201 CG PHE A 16 11.007 24.335 -19.155 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.112 24.959 -19.695 1.00 52.44 C ATOM 203 CD2 PHE A 16 9.965 23.982 -19.997 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.184 25.228 -21.042 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.033 24.245 -21.352 1.00 23.23 C ATOM 206 CZ PHE A 16 11.146 24.872 -21.874 1.00 4.31 C ATOM 0 H PHE A 16 10.945 26.915 -18.189 1.00 2.14 H new ATOM 0 HA PHE A 16 10.498 25.136 -15.880 1.00 60.34 H new ATOM 0 HB2 PHE A 16 11.734 23.386 -17.400 1.00 41.43 H new ATOM 0 HB3 PHE A 16 9.991 23.548 -17.464 1.00 41.43 H new ATOM 0 HD1 PHE A 16 12.932 25.240 -19.051 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.090 23.496 -19.590 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.056 25.719 -21.448 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.218 23.961 -22.000 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.203 25.083 -22.932 1.00 4.31 H new ATOM 216 N PHE A 17 12.971 25.191 -15.400 1.00 3.34 N ATOM 217 CA PHE A 17 14.340 25.487 -14.984 1.00 51.42 C ATOM 218 C PHE A 17 15.218 24.248 -15.098 1.00 72.30 C ATOM 219 O PHE A 17 14.720 23.118 -15.078 1.00 3.33 O ATOM 220 CB PHE A 17 14.359 25.988 -13.533 1.00 31.34 C ATOM 221 CG PHE A 17 14.698 27.445 -13.373 1.00 30.40 C ATOM 222 CD1 PHE A 17 13.971 28.420 -14.034 1.00 64.43 C ATOM 223 CD2 PHE A 17 15.742 27.839 -12.550 1.00 72.20 C ATOM 224 CE1 PHE A 17 14.277 29.759 -13.878 1.00 12.45 C ATOM 225 CE2 PHE A 17 16.053 29.175 -12.388 1.00 73.11 C ATOM 226 CZ PHE A 17 15.318 30.138 -13.053 1.00 52.41 C ATOM 0 H PHE A 17 12.459 24.583 -14.761 1.00 3.34 H new ATOM 0 HA PHE A 17 14.731 26.263 -15.642 1.00 51.42 H new ATOM 0 HB2 PHE A 17 13.381 25.806 -13.088 1.00 31.34 H new ATOM 0 HB3 PHE A 17 15.081 25.397 -12.969 1.00 31.34 H new ATOM 0 HD1 PHE A 17 13.155 28.131 -14.679 1.00 64.43 H new ATOM 0 HD2 PHE A 17 16.320 27.091 -12.028 1.00 72.20 H new ATOM 0 HE1 PHE A 17 13.702 30.509 -14.401 1.00 12.45 H new ATOM 0 HE2 PHE A 17 16.869 29.466 -11.743 1.00 73.11 H new ATOM 0 HZ PHE A 17 15.557 31.184 -12.928 1.00 52.41 H new ATOM 236 N VAL A 18 16.524 24.459 -15.203 1.00 4.01 N ATOM 237 CA VAL A 18 17.464 23.350 -15.226 1.00 72.22 C ATOM 238 C VAL A 18 17.856 22.999 -13.799 1.00 33.02 C ATOM 239 O VAL A 18 18.719 23.644 -13.201 1.00 72.11 O ATOM 240 CB VAL A 18 18.735 23.676 -16.035 1.00 32.12 C ATOM 241 CG1 VAL A 18 19.583 22.431 -16.238 1.00 55.43 C ATOM 242 CG2 VAL A 18 18.381 24.305 -17.369 1.00 12.33 C ATOM 0 H VAL A 18 16.952 25.382 -15.273 1.00 4.01 H new ATOM 0 HA VAL A 18 16.971 22.508 -15.712 1.00 72.22 H new ATOM 0 HB VAL A 18 19.320 24.397 -15.464 1.00 32.12 H new ATOM 0 HG11 VAL A 18 20.474 22.687 -16.811 1.00 55.43 H new ATOM 0 HG12 VAL A 18 19.878 22.030 -15.268 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.006 21.682 -16.780 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.295 24.526 -17.921 1.00 12.33 H new ATOM 0 HG22 VAL A 18 17.767 23.614 -17.946 1.00 12.33 H new ATOM 0 HG23 VAL A 18 17.827 25.228 -17.200 1.00 12.33 H new ATOM 252 N LEU A 19 17.205 21.994 -13.247 1.00 51.11 N ATOM 253 CA LEU A 19 17.382 21.649 -11.851 1.00 23.23 C ATOM 254 C LEU A 19 18.023 20.271 -11.736 1.00 33.24 C ATOM 255 O LEU A 19 18.093 19.526 -12.712 1.00 54.22 O ATOM 256 CB LEU A 19 16.014 21.667 -11.150 1.00 53.14 C ATOM 257 CG LEU A 19 16.039 21.735 -9.623 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.587 23.071 -9.162 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.648 21.502 -9.058 1.00 25.42 C ATOM 0 H LEU A 19 16.545 21.399 -13.748 1.00 51.11 H new ATOM 0 HA LEU A 19 18.038 22.375 -11.371 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.450 22.522 -11.522 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.466 20.772 -11.444 1.00 53.14 H new ATOM 0 HG LEU A 19 16.696 20.948 -9.251 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.598 23.103 -8.073 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.602 23.198 -9.539 1.00 73.41 H new ATOM 0 HD13 LEU A 19 15.956 23.874 -9.542 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.684 21.554 -7.970 1.00 25.42 H new ATOM 0 HD22 LEU A 19 13.969 22.267 -9.435 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.292 20.518 -9.363 1.00 25.42 H new ATOM 271 N VAL A 20 18.527 19.951 -10.564 1.00 54.31 N ATOM 272 CA VAL A 20 18.977 18.600 -10.284 1.00 1.04 C ATOM 273 C VAL A 20 18.767 18.274 -8.810 1.00 52.45 C ATOM 274 O VAL A 20 19.105 19.071 -7.932 1.00 22.12 O ATOM 275 CB VAL A 20 20.459 18.380 -10.690 1.00 31.22 C ATOM 276 CG1 VAL A 20 21.375 19.364 -9.981 1.00 65.21 C ATOM 277 CG2 VAL A 20 20.895 16.943 -10.416 1.00 44.44 C ATOM 0 H VAL A 20 18.636 20.605 -9.789 1.00 54.31 H new ATOM 0 HA VAL A 20 18.378 17.920 -10.890 1.00 1.04 H new ATOM 0 HB VAL A 20 20.537 18.560 -11.762 1.00 31.22 H new ATOM 0 HG11 VAL A 20 22.406 19.185 -10.285 1.00 65.21 H new ATOM 0 HG12 VAL A 20 21.090 20.382 -10.246 1.00 65.21 H new ATOM 0 HG13 VAL A 20 21.287 19.231 -8.903 1.00 65.21 H new ATOM 0 HG21 VAL A 20 21.937 16.817 -10.710 1.00 44.44 H new ATOM 0 HG22 VAL A 20 20.789 16.727 -9.353 1.00 44.44 H new ATOM 0 HG23 VAL A 20 20.271 16.258 -10.990 1.00 44.44 H new ATOM 287 N ASN A 21 18.156 17.131 -8.549 1.00 13.51 N ATOM 288 CA ASN A 21 17.933 16.687 -7.182 1.00 61.42 C ATOM 289 C ASN A 21 19.113 15.850 -6.705 1.00 15.32 C ATOM 290 O ASN A 21 19.784 15.198 -7.505 1.00 60.15 O ATOM 291 CB ASN A 21 16.625 15.888 -7.072 1.00 40.23 C ATOM 292 CG ASN A 21 16.376 15.364 -5.666 1.00 14.14 C ATOM 293 OD1 ASN A 21 16.743 14.234 -5.337 1.00 1.33 O ATOM 294 ND2 ASN A 21 15.772 16.183 -4.819 1.00 30.15 N ATOM 0 H ASN A 21 17.806 16.494 -9.264 1.00 13.51 H new ATOM 0 HA ASN A 21 17.845 17.566 -6.543 1.00 61.42 H new ATOM 0 HB2 ASN A 21 15.790 16.521 -7.373 1.00 40.23 H new ATOM 0 HB3 ASN A 21 16.656 15.050 -7.768 1.00 40.23 H new ATOM 0 HD21 ASN A 21 15.597 15.886 -3.859 1.00 30.15 H new ATOM 0 HD22 ASN A 21 15.482 17.111 -5.126 1.00 30.15 H new ATOM 301 N ASP A 22 19.350 15.878 -5.400 1.00 31.34 N ATOM 302 CA ASP A 22 20.463 15.161 -4.777 1.00 71.21 C ATOM 303 C ASP A 22 20.514 13.692 -5.199 1.00 5.13 C ATOM 304 O ASP A 22 21.592 13.144 -5.432 1.00 75.41 O ATOM 305 CB ASP A 22 20.338 15.259 -3.255 1.00 63.32 C ATOM 306 CG ASP A 22 21.516 14.655 -2.518 1.00 13.22 C ATOM 307 OD1 ASP A 22 22.602 15.275 -2.515 1.00 4.44 O ATOM 308 OD2 ASP A 22 21.357 13.576 -1.911 1.00 22.11 O ATOM 0 H ASP A 22 18.775 16.400 -4.738 1.00 31.34 H new ATOM 0 HA ASP A 22 21.390 15.627 -5.112 1.00 71.21 H new ATOM 0 HB2 ASP A 22 20.240 16.307 -2.972 1.00 63.32 H new ATOM 0 HB3 ASP A 22 19.424 14.756 -2.939 1.00 63.32 H new ATOM 313 N GLU A 23 19.349 13.071 -5.331 1.00 75.54 N ATOM 314 CA GLU A 23 19.273 11.644 -5.634 1.00 32.45 C ATOM 315 C GLU A 23 18.954 11.393 -7.105 1.00 53.52 C ATOM 316 O GLU A 23 18.753 10.250 -7.511 1.00 4.33 O ATOM 317 CB GLU A 23 18.199 10.982 -4.773 1.00 55.34 C ATOM 318 CG GLU A 23 18.399 11.179 -3.284 1.00 3.05 C ATOM 319 CD GLU A 23 17.289 10.547 -2.475 1.00 72.14 C ATOM 320 OE1 GLU A 23 16.237 11.194 -2.295 1.00 42.25 O ATOM 321 OE2 GLU A 23 17.457 9.393 -2.029 1.00 41.22 O ATOM 0 H GLU A 23 18.444 13.531 -5.234 1.00 75.54 H new ATOM 0 HA GLU A 23 20.250 11.213 -5.415 1.00 32.45 H new ATOM 0 HB2 GLU A 23 17.224 11.381 -5.055 1.00 55.34 H new ATOM 0 HB3 GLU A 23 18.181 9.914 -4.989 1.00 55.34 H new ATOM 0 HG2 GLU A 23 19.355 10.748 -2.986 1.00 3.05 H new ATOM 0 HG3 GLU A 23 18.447 12.245 -3.063 1.00 3.05 H new ATOM 328 N ASP A 24 18.905 12.452 -7.905 1.00 13.53 N ATOM 329 CA ASP A 24 18.512 12.320 -9.310 1.00 20.35 C ATOM 330 C ASP A 24 19.647 12.743 -10.243 1.00 53.33 C ATOM 331 O ASP A 24 20.582 13.433 -9.830 1.00 63.23 O ATOM 332 CB ASP A 24 17.244 13.141 -9.590 1.00 43.45 C ATOM 333 CG ASP A 24 16.779 13.037 -11.035 1.00 72.21 C ATOM 334 OD1 ASP A 24 16.483 11.914 -11.496 1.00 52.14 O ATOM 335 OD2 ASP A 24 16.731 14.073 -11.722 1.00 61.12 O ATOM 0 H ASP A 24 19.129 13.403 -7.613 1.00 13.53 H new ATOM 0 HA ASP A 24 18.296 11.269 -9.504 1.00 20.35 H new ATOM 0 HB2 ASP A 24 16.445 12.802 -8.931 1.00 43.45 H new ATOM 0 HB3 ASP A 24 17.434 14.187 -9.349 1.00 43.45 H new ATOM 340 N GLN A 25 19.570 12.306 -11.494 1.00 74.12 N ATOM 341 CA GLN A 25 20.594 12.612 -12.489 1.00 5.14 C ATOM 342 C GLN A 25 20.409 14.017 -13.061 1.00 61.33 C ATOM 343 O GLN A 25 21.374 14.767 -13.206 1.00 2.43 O ATOM 344 CB GLN A 25 20.554 11.579 -13.618 1.00 50.45 C ATOM 345 CG GLN A 25 20.932 10.174 -13.173 1.00 62.10 C ATOM 346 CD GLN A 25 20.726 9.140 -14.264 1.00 4.10 C ATOM 347 OE1 GLN A 25 20.803 9.448 -15.454 1.00 73.34 O ATOM 348 NE2 GLN A 25 20.456 7.905 -13.870 1.00 42.45 N ATOM 0 H GLN A 25 18.803 11.734 -11.847 1.00 74.12 H new ATOM 0 HA GLN A 25 21.565 12.572 -11.996 1.00 5.14 H new ATOM 0 HB2 GLN A 25 19.551 11.558 -14.045 1.00 50.45 H new ATOM 0 HB3 GLN A 25 21.232 11.894 -14.412 1.00 50.45 H new ATOM 0 HG2 GLN A 25 21.976 10.164 -12.861 1.00 62.10 H new ATOM 0 HG3 GLN A 25 20.337 9.901 -12.302 1.00 62.10 H new ATOM 0 HE21 GLN A 25 20.400 7.688 -12.875 1.00 42.45 H new ATOM 0 HE22 GLN A 25 20.304 7.171 -14.562 1.00 42.45 H new ATOM 357 N HIS A 26 19.172 14.362 -13.395 1.00 20.14 N ATOM 358 CA HIS A 26 18.860 15.670 -13.972 1.00 44.33 C ATOM 359 C HIS A 26 17.359 15.937 -13.932 1.00 25.54 C ATOM 360 O HIS A 26 16.561 15.129 -14.414 1.00 2.13 O ATOM 361 CB HIS A 26 19.392 15.783 -15.415 1.00 1.43 C ATOM 362 CG HIS A 26 19.130 14.586 -16.298 1.00 15.33 C ATOM 363 ND1 HIS A 26 17.936 13.899 -16.319 1.00 25.13 N ATOM 364 CD2 HIS A 26 19.929 13.959 -17.199 1.00 31.34 C ATOM 365 CE1 HIS A 26 18.009 12.909 -17.188 1.00 13.51 C ATOM 366 NE2 HIS A 26 19.208 12.921 -17.740 1.00 71.22 N ATOM 0 H HIS A 26 18.362 13.753 -13.277 1.00 20.14 H new ATOM 0 HA HIS A 26 19.360 16.427 -13.368 1.00 44.33 H new ATOM 0 HB2 HIS A 26 18.946 16.661 -15.881 1.00 1.43 H new ATOM 0 HB3 HIS A 26 20.468 15.955 -15.375 1.00 1.43 H new ATOM 0 HD1 HIS A 26 17.120 14.122 -15.749 1.00 25.13 H new ATOM 0 HD2 HIS A 26 20.946 14.227 -17.446 1.00 31.34 H new ATOM 0 HE1 HIS A 26 17.220 12.206 -17.411 1.00 13.51 H new ATOM 375 N SER A 27 16.975 17.082 -13.389 1.00 70.05 N ATOM 376 CA SER A 27 15.574 17.363 -13.141 1.00 44.25 C ATOM 377 C SER A 27 15.109 18.619 -13.888 1.00 53.24 C ATOM 378 O SER A 27 15.588 19.721 -13.636 1.00 54.43 O ATOM 379 CB SER A 27 15.354 17.541 -11.636 1.00 40.02 C ATOM 380 OG SER A 27 16.035 16.540 -10.890 1.00 42.35 O ATOM 0 H SER A 27 17.613 17.828 -13.113 1.00 70.05 H new ATOM 0 HA SER A 27 14.986 16.523 -13.509 1.00 44.25 H new ATOM 0 HB2 SER A 27 15.704 18.527 -11.330 1.00 40.02 H new ATOM 0 HB3 SER A 27 14.287 17.499 -11.415 1.00 40.02 H new ATOM 0 HG SER A 27 16.139 15.736 -11.441 1.00 42.35 H new ATOM 386 N LEU A 28 14.184 18.451 -14.819 1.00 62.10 N ATOM 387 CA LEU A 28 13.570 19.594 -15.479 1.00 50.32 C ATOM 388 C LEU A 28 12.302 19.990 -14.740 1.00 31.11 C ATOM 389 O LEU A 28 11.256 19.348 -14.872 1.00 61.20 O ATOM 390 CB LEU A 28 13.287 19.302 -16.959 1.00 53.12 C ATOM 391 CG LEU A 28 14.413 19.698 -17.929 1.00 43.24 C ATOM 392 CD1 LEU A 28 14.617 21.204 -17.921 1.00 11.32 C ATOM 393 CD2 LEU A 28 15.711 18.990 -17.578 1.00 22.11 C ATOM 0 H LEU A 28 13.843 17.543 -15.134 1.00 62.10 H new ATOM 0 HA LEU A 28 14.268 20.431 -15.450 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.090 18.236 -17.072 1.00 53.12 H new ATOM 0 HB3 LEU A 28 12.377 19.827 -17.249 1.00 53.12 H new ATOM 0 HG LEU A 28 14.117 19.389 -18.931 1.00 43.24 H new ATOM 0 HD11 LEU A 28 15.417 21.466 -18.613 1.00 11.32 H new ATOM 0 HD12 LEU A 28 13.695 21.698 -18.228 1.00 11.32 H new ATOM 0 HD13 LEU A 28 14.885 21.530 -16.916 1.00 11.32 H new ATOM 0 HD21 LEU A 28 16.490 19.289 -18.280 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.011 19.261 -16.566 1.00 22.11 H new ATOM 0 HD23 LEU A 28 15.564 17.911 -17.636 1.00 22.11 H new ATOM 405 N TRP A 29 12.413 21.050 -13.955 1.00 50.34 N ATOM 406 CA TRP A 29 11.357 21.448 -13.034 1.00 20.41 C ATOM 407 C TRP A 29 10.649 22.706 -13.538 1.00 32.24 C ATOM 408 O TRP A 29 11.281 23.744 -13.739 1.00 74.10 O ATOM 409 CB TRP A 29 11.959 21.677 -11.641 1.00 43.11 C ATOM 410 CG TRP A 29 10.959 22.045 -10.587 1.00 62.11 C ATOM 411 CD1 TRP A 29 10.920 23.207 -9.873 1.00 23.24 C ATOM 412 CD2 TRP A 29 9.860 21.248 -10.119 1.00 74.32 C ATOM 413 NE1 TRP A 29 9.861 23.187 -8.995 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.195 21.997 -9.129 1.00 25.15 C ATOM 415 CE3 TRP A 29 9.372 19.978 -10.445 1.00 12.00 C ATOM 416 CZ2 TRP A 29 8.070 21.516 -8.464 1.00 50.34 C ATOM 417 CZ3 TRP A 29 8.252 19.504 -9.783 1.00 73.52 C ATOM 418 CH2 TRP A 29 7.614 20.273 -8.803 1.00 70.13 C ATOM 0 H TRP A 29 13.233 21.657 -13.937 1.00 50.34 H new ATOM 0 HA TRP A 29 10.613 20.654 -12.972 1.00 20.41 H new ATOM 0 HB2 TRP A 29 12.480 20.771 -11.330 1.00 43.11 H new ATOM 0 HB3 TRP A 29 12.707 22.467 -11.707 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.619 24.023 -9.981 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.612 23.936 -8.349 1.00 60.32 H new ATOM 0 HE3 TRP A 29 9.860 19.378 -11.199 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 7.575 22.105 -7.706 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 7.865 18.526 -10.027 1.00 73.52 H new ATOM 0 HH2 TRP A 29 6.743 19.876 -8.304 1.00 70.13 H new ATOM 429 N PRO A 30 9.331 22.612 -13.779 1.00 72.53 N ATOM 430 CA PRO A 30 8.527 23.731 -14.283 1.00 63.44 C ATOM 431 C PRO A 30 8.454 24.893 -13.297 1.00 0.24 C ATOM 432 O PRO A 30 8.210 24.703 -12.103 1.00 73.54 O ATOM 433 CB PRO A 30 7.131 23.125 -14.486 1.00 4.34 C ATOM 434 CG PRO A 30 7.340 21.648 -14.485 1.00 3.34 C ATOM 435 CD PRO A 30 8.518 21.402 -13.590 1.00 51.14 C ATOM 0 HA PRO A 30 8.960 24.150 -15.191 1.00 63.44 H new ATOM 0 HB2 PRO A 30 6.451 23.427 -13.689 1.00 4.34 H new ATOM 0 HB3 PRO A 30 6.690 23.459 -15.425 1.00 4.34 H new ATOM 0 HG2 PRO A 30 6.455 21.128 -14.118 1.00 3.34 H new ATOM 0 HG3 PRO A 30 7.531 21.280 -15.493 1.00 3.34 H new ATOM 0 HD2 PRO A 30 8.216 21.276 -12.550 1.00 51.14 H new ATOM 0 HD3 PRO A 30 9.061 20.501 -13.875 1.00 51.14 H new ATOM 443 N VAL A 31 8.647 26.094 -13.817 1.00 5.34 N ATOM 444 CA VAL A 31 8.583 27.308 -13.024 1.00 31.12 C ATOM 445 C VAL A 31 7.129 27.718 -12.852 1.00 22.24 C ATOM 446 O VAL A 31 6.629 28.614 -13.536 1.00 72.24 O ATOM 447 CB VAL A 31 9.369 28.454 -13.691 1.00 4.33 C ATOM 448 CG1 VAL A 31 9.515 29.645 -12.757 1.00 70.22 C ATOM 449 CG2 VAL A 31 10.729 27.963 -14.148 1.00 74.32 C ATOM 0 H VAL A 31 8.853 26.254 -14.803 1.00 5.34 H new ATOM 0 HA VAL A 31 9.035 27.110 -12.052 1.00 31.12 H new ATOM 0 HB VAL A 31 8.805 28.786 -14.562 1.00 4.33 H new ATOM 0 HG11 VAL A 31 10.074 30.435 -13.259 1.00 70.22 H new ATOM 0 HG12 VAL A 31 8.527 30.017 -12.484 1.00 70.22 H new ATOM 0 HG13 VAL A 31 10.048 29.339 -11.857 1.00 70.22 H new ATOM 0 HG21 VAL A 31 11.273 28.783 -14.617 1.00 74.32 H new ATOM 0 HG22 VAL A 31 11.292 27.599 -13.289 1.00 74.32 H new ATOM 0 HG23 VAL A 31 10.601 27.154 -14.867 1.00 74.32 H new ATOM 459 N PHE A 32 6.453 27.015 -11.963 1.00 43.21 N ATOM 460 CA PHE A 32 5.032 27.211 -11.734 1.00 54.23 C ATOM 461 C PHE A 32 4.659 26.668 -10.361 1.00 21.23 C ATOM 462 O PHE A 32 3.814 27.226 -9.664 1.00 40.43 O ATOM 463 CB PHE A 32 4.214 26.509 -12.825 1.00 43.03 C ATOM 464 CG PHE A 32 2.731 26.728 -12.713 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.164 27.917 -13.141 1.00 4.02 C ATOM 466 CD2 PHE A 32 1.906 25.746 -12.191 1.00 61.21 C ATOM 467 CE1 PHE A 32 0.800 28.121 -13.050 1.00 34.13 C ATOM 468 CE2 PHE A 32 0.543 25.943 -12.097 1.00 63.22 C ATOM 469 CZ PHE A 32 -0.009 27.132 -12.526 1.00 44.13 C ATOM 0 H PHE A 32 6.872 26.292 -11.379 1.00 43.21 H new ATOM 0 HA PHE A 32 4.807 28.277 -11.771 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.550 26.861 -13.800 1.00 43.03 H new ATOM 0 HB3 PHE A 32 4.417 25.439 -12.785 1.00 43.03 H new ATOM 0 HD1 PHE A 32 2.794 28.693 -13.550 1.00 4.02 H new ATOM 0 HD2 PHE A 32 2.334 24.814 -11.853 1.00 61.21 H new ATOM 0 HE1 PHE A 32 0.368 29.051 -13.388 1.00 34.13 H new ATOM 0 HE2 PHE A 32 -0.089 25.168 -11.689 1.00 63.22 H new ATOM 0 HZ PHE A 32 -1.075 27.290 -12.452 1.00 44.13 H new ATOM 479 N ALA A 33 5.299 25.569 -9.987 1.00 62.53 N ATOM 480 CA ALA A 33 5.104 24.980 -8.674 1.00 73.21 C ATOM 481 C ALA A 33 6.269 25.346 -7.765 1.00 14.11 C ATOM 482 O ALA A 33 7.322 25.778 -8.241 1.00 13.22 O ATOM 483 CB ALA A 33 4.964 23.471 -8.785 1.00 74.20 C ATOM 0 H ALA A 33 5.960 25.067 -10.579 1.00 62.53 H new ATOM 0 HA ALA A 33 4.185 25.375 -8.241 1.00 73.21 H new ATOM 0 HB1 ALA A 33 4.819 23.045 -7.792 1.00 74.20 H new ATOM 0 HB2 ALA A 33 4.106 23.230 -9.412 1.00 74.20 H new ATOM 0 HB3 ALA A 33 5.867 23.054 -9.230 1.00 74.20 H new ATOM 489 N ASP A 34 6.080 25.174 -6.467 1.00 73.54 N ATOM 490 CA ASP A 34 7.101 25.529 -5.488 1.00 12.01 C ATOM 491 C ASP A 34 8.308 24.610 -5.606 1.00 25.54 C ATOM 492 O ASP A 34 8.168 23.417 -5.874 1.00 43.40 O ATOM 493 CB ASP A 34 6.534 25.446 -4.070 1.00 72.34 C ATOM 494 CG ASP A 34 5.436 26.457 -3.819 1.00 35.13 C ATOM 495 OD1 ASP A 34 4.272 26.175 -4.161 1.00 44.20 O ATOM 496 OD2 ASP A 34 5.732 27.538 -3.268 1.00 51.51 O ATOM 0 H ASP A 34 5.226 24.789 -6.063 1.00 73.54 H new ATOM 0 HA ASP A 34 7.416 26.553 -5.690 1.00 12.01 H new ATOM 0 HB2 ASP A 34 6.145 24.443 -3.897 1.00 72.34 H new ATOM 0 HB3 ASP A 34 7.339 25.604 -3.352 1.00 72.34 H new ATOM 501 N ILE A 35 9.493 25.164 -5.408 1.00 23.41 N ATOM 502 CA ILE A 35 10.713 24.375 -5.446 1.00 54.34 C ATOM 503 C ILE A 35 10.898 23.633 -4.123 1.00 65.45 C ATOM 504 O ILE A 35 10.907 24.248 -3.054 1.00 14.24 O ATOM 505 CB ILE A 35 11.949 25.259 -5.739 1.00 10.14 C ATOM 506 CG1 ILE A 35 11.792 25.946 -7.102 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.225 24.430 -5.700 1.00 64.03 C ATOM 508 CD1 ILE A 35 12.946 26.855 -7.475 1.00 60.24 C ATOM 0 H ILE A 35 9.636 26.156 -5.219 1.00 23.41 H new ATOM 0 HA ILE A 35 10.620 23.651 -6.255 1.00 54.34 H new ATOM 0 HB ILE A 35 12.021 26.025 -4.967 1.00 10.14 H new ATOM 0 HG12 ILE A 35 11.683 25.182 -7.871 1.00 72.42 H new ATOM 0 HG13 ILE A 35 10.871 26.529 -7.099 1.00 72.42 H new ATOM 0 HG21 ILE A 35 14.082 25.071 -5.909 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.338 23.983 -4.712 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.170 23.642 -6.451 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.757 27.301 -8.451 1.00 60.24 H new ATOM 0 HD12 ILE A 35 13.044 27.643 -6.729 1.00 60.24 H new ATOM 0 HD13 ILE A 35 13.868 26.275 -7.513 1.00 60.24 H new ATOM 520 N PRO A 36 11.016 22.295 -4.184 1.00 20.01 N ATOM 521 CA PRO A 36 11.208 21.447 -2.995 1.00 12.02 C ATOM 522 C PRO A 36 12.588 21.639 -2.363 1.00 43.41 C ATOM 523 O PRO A 36 13.204 22.693 -2.510 1.00 52.44 O ATOM 524 CB PRO A 36 11.060 20.026 -3.554 1.00 34.45 C ATOM 525 CG PRO A 36 11.421 20.139 -4.991 1.00 42.11 C ATOM 526 CD PRO A 36 10.968 21.503 -5.424 1.00 44.21 C ATOM 0 HA PRO A 36 10.500 21.683 -2.200 1.00 12.02 H new ATOM 0 HB2 PRO A 36 11.717 19.328 -3.036 1.00 34.45 H new ATOM 0 HB3 PRO A 36 10.042 19.657 -3.431 1.00 34.45 H new ATOM 0 HG2 PRO A 36 12.495 20.021 -5.134 1.00 42.11 H new ATOM 0 HG3 PRO A 36 10.933 19.361 -5.578 1.00 42.11 H new ATOM 0 HD2 PRO A 36 11.623 21.918 -6.190 1.00 44.21 H new ATOM 0 HD3 PRO A 36 9.963 21.477 -5.844 1.00 44.21 H new ATOM 534 N ALA A 37 13.060 20.636 -1.635 1.00 32.34 N ATOM 535 CA ALA A 37 14.399 20.667 -1.070 1.00 62.32 C ATOM 536 C ALA A 37 15.300 19.685 -1.806 1.00 3.44 C ATOM 537 O ALA A 37 14.831 18.929 -2.661 1.00 34.45 O ATOM 538 CB ALA A 37 14.357 20.347 0.415 1.00 21.30 C ATOM 0 H ALA A 37 12.533 19.789 -1.422 1.00 32.34 H new ATOM 0 HA ALA A 37 14.807 21.670 -1.190 1.00 62.32 H new ATOM 0 HB1 ALA A 37 15.368 20.375 0.822 1.00 21.30 H new ATOM 0 HB2 ALA A 37 13.739 21.083 0.929 1.00 21.30 H new ATOM 0 HB3 ALA A 37 13.934 19.353 0.561 1.00 21.30 H new ATOM 544 N GLY A 38 16.587 19.698 -1.479 1.00 61.52 N ATOM 545 CA GLY A 38 17.527 18.804 -2.131 1.00 71.31 C ATOM 546 C GLY A 38 17.769 19.189 -3.575 1.00 52.02 C ATOM 547 O GLY A 38 18.049 18.338 -4.421 1.00 65.45 O ATOM 0 H GLY A 38 16.997 20.311 -0.774 1.00 61.52 H new ATOM 0 HA2 GLY A 38 18.473 18.815 -1.590 1.00 71.31 H new ATOM 0 HA3 GLY A 38 17.147 17.783 -2.087 1.00 71.31 H new ATOM 551 N TRP A 39 17.657 20.475 -3.850 1.00 1.04 N ATOM 552 CA TRP A 39 17.715 20.980 -5.208 1.00 71.10 C ATOM 553 C TRP A 39 19.011 21.735 -5.476 1.00 53.52 C ATOM 554 O TRP A 39 19.579 22.368 -4.581 1.00 43.22 O ATOM 555 CB TRP A 39 16.527 21.914 -5.455 1.00 61.05 C ATOM 556 CG TRP A 39 16.480 23.069 -4.492 1.00 75.23 C ATOM 557 CD1 TRP A 39 15.942 23.067 -3.238 1.00 40.04 C ATOM 558 CD2 TRP A 39 16.998 24.391 -4.699 1.00 15.24 C ATOM 559 NE1 TRP A 39 16.092 24.300 -2.654 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.740 25.129 -3.528 1.00 52.15 C ATOM 561 CE3 TRP A 39 17.660 25.022 -5.755 1.00 41.43 C ATOM 562 CZ2 TRP A 39 17.113 26.462 -3.389 1.00 4.21 C ATOM 563 CZ3 TRP A 39 18.031 26.346 -5.614 1.00 21.35 C ATOM 564 CH2 TRP A 39 17.759 27.053 -4.437 1.00 62.42 C ATOM 0 H TRP A 39 17.524 21.196 -3.141 1.00 1.04 H new ATOM 0 HA TRP A 39 17.676 20.126 -5.884 1.00 71.10 H new ATOM 0 HB2 TRP A 39 16.579 22.299 -6.474 1.00 61.05 H new ATOM 0 HB3 TRP A 39 15.601 21.344 -5.377 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.466 22.217 -2.772 1.00 40.04 H new ATOM 0 HE1 TRP A 39 15.772 24.556 -1.720 1.00 74.21 H new ATOM 0 HE3 TRP A 39 17.878 24.484 -6.666 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 16.899 27.010 -2.484 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 18.540 26.844 -6.426 1.00 21.35 H new ATOM 0 HH2 TRP A 39 18.066 28.085 -4.356 1.00 62.42 H new ATOM 575 N ARG A 40 19.471 21.651 -6.710 1.00 15.10 N ATOM 576 CA ARG A 40 20.535 22.508 -7.195 1.00 61.03 C ATOM 577 C ARG A 40 20.162 23.017 -8.582 1.00 54.24 C ATOM 578 O ARG A 40 19.772 22.233 -9.449 1.00 13.25 O ATOM 579 CB ARG A 40 21.874 21.762 -7.245 1.00 5.24 C ATOM 580 CG ARG A 40 23.044 22.666 -7.600 1.00 52.34 C ATOM 581 CD ARG A 40 24.343 21.890 -7.761 1.00 31.33 C ATOM 582 NE ARG A 40 25.476 22.789 -7.988 1.00 23.32 N ATOM 583 CZ ARG A 40 26.266 22.749 -9.060 1.00 30.25 C ATOM 584 NH1 ARG A 40 26.095 21.816 -9.989 1.00 71.53 N ATOM 585 NH2 ARG A 40 27.246 23.635 -9.189 1.00 14.54 N ATOM 0 H ARG A 40 19.119 20.989 -7.402 1.00 15.10 H new ATOM 0 HA ARG A 40 20.654 23.347 -6.509 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.061 21.298 -6.277 1.00 5.24 H new ATOM 0 HB3 ARG A 40 21.808 20.957 -7.977 1.00 5.24 H new ATOM 0 HG2 ARG A 40 22.823 23.197 -8.526 1.00 52.34 H new ATOM 0 HG3 ARG A 40 23.167 23.420 -6.822 1.00 52.34 H new ATOM 0 HD2 ARG A 40 24.524 21.291 -6.868 1.00 31.33 H new ATOM 0 HD3 ARG A 40 24.253 21.196 -8.597 1.00 31.33 H new ATOM 0 HE ARG A 40 25.674 23.494 -7.277 1.00 23.32 H new ATOM 0 HH11 ARG A 40 25.354 21.123 -9.885 1.00 71.53 H new ATOM 0 HH12 ARG A 40 26.704 21.793 -10.807 1.00 71.53 H new ATOM 0 HH21 ARG A 40 27.392 24.343 -8.469 1.00 14.54 H new ATOM 0 HH22 ARG A 40 27.853 23.608 -10.008 1.00 14.54 H new ATOM 599 N VAL A 41 20.245 24.326 -8.778 1.00 40.24 N ATOM 600 CA VAL A 41 19.928 24.924 -10.066 1.00 71.24 C ATOM 601 C VAL A 41 21.167 24.959 -10.943 1.00 31.12 C ATOM 602 O VAL A 41 22.175 25.572 -10.589 1.00 65.41 O ATOM 603 CB VAL A 41 19.368 26.357 -9.914 1.00 61.45 C ATOM 604 CG1 VAL A 41 19.120 26.990 -11.275 1.00 25.00 C ATOM 605 CG2 VAL A 41 18.088 26.351 -9.091 1.00 14.32 C ATOM 0 H VAL A 41 20.529 24.993 -8.061 1.00 40.24 H new ATOM 0 HA VAL A 41 19.159 24.307 -10.531 1.00 71.24 H new ATOM 0 HB VAL A 41 20.113 26.955 -9.389 1.00 61.45 H new ATOM 0 HG11 VAL A 41 18.726 27.998 -11.141 1.00 25.00 H new ATOM 0 HG12 VAL A 41 20.057 27.037 -11.830 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.399 26.389 -11.830 1.00 25.00 H new ATOM 0 HG21 VAL A 41 17.711 27.369 -8.997 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.340 25.732 -9.586 1.00 14.32 H new ATOM 0 HG23 VAL A 41 18.295 25.947 -8.100 1.00 14.32 H new ATOM 615 N VAL A 42 21.093 24.282 -12.073 1.00 40.32 N ATOM 616 CA VAL A 42 22.188 24.267 -13.022 1.00 63.24 C ATOM 617 C VAL A 42 22.113 25.502 -13.912 1.00 50.15 C ATOM 618 O VAL A 42 23.126 26.141 -14.197 1.00 15.22 O ATOM 619 CB VAL A 42 22.160 22.994 -13.892 1.00 42.14 C ATOM 620 CG1 VAL A 42 23.379 22.931 -14.802 1.00 23.52 C ATOM 621 CG2 VAL A 42 22.077 21.746 -13.020 1.00 52.31 C ATOM 0 H VAL A 42 20.281 23.733 -12.356 1.00 40.32 H new ATOM 0 HA VAL A 42 23.123 24.272 -12.462 1.00 63.24 H new ATOM 0 HB VAL A 42 21.269 23.034 -14.519 1.00 42.14 H new ATOM 0 HG11 VAL A 42 23.336 22.024 -15.405 1.00 23.52 H new ATOM 0 HG12 VAL A 42 23.390 23.802 -15.457 1.00 23.52 H new ATOM 0 HG13 VAL A 42 24.285 22.921 -14.196 1.00 23.52 H new ATOM 0 HG21 VAL A 42 22.058 20.860 -13.654 1.00 52.31 H new ATOM 0 HG22 VAL A 42 22.945 21.703 -12.362 1.00 52.31 H new ATOM 0 HG23 VAL A 42 21.168 21.782 -12.419 1.00 52.31 H new ATOM 631 N HIS A 43 20.897 25.838 -14.333 1.00 32.14 N ATOM 632 CA HIS A 43 20.653 27.012 -15.163 1.00 42.41 C ATOM 633 C HIS A 43 19.174 27.376 -15.124 1.00 1.25 C ATOM 634 O HIS A 43 18.351 26.597 -14.635 1.00 24.14 O ATOM 635 CB HIS A 43 21.106 26.773 -16.610 1.00 4.00 C ATOM 636 CG HIS A 43 22.269 27.627 -17.023 1.00 10.14 C ATOM 637 ND1 HIS A 43 23.461 27.648 -16.336 1.00 72.12 N ATOM 638 CD2 HIS A 43 22.416 28.498 -18.052 1.00 61.44 C ATOM 639 CE1 HIS A 43 24.290 28.492 -16.919 1.00 25.41 C ATOM 640 NE2 HIS A 43 23.684 29.021 -17.963 1.00 3.32 N ATOM 0 H HIS A 43 20.056 25.306 -14.109 1.00 32.14 H new ATOM 0 HA HIS A 43 21.237 27.841 -14.763 1.00 42.41 H new ATOM 0 HB2 HIS A 43 21.376 25.724 -16.729 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.268 26.965 -17.281 1.00 4.00 H new ATOM 0 HD1 HIS A 43 23.671 27.096 -15.504 1.00 72.12 H new ATOM 0 HD2 HIS A 43 21.675 28.736 -18.801 1.00 61.44 H new ATOM 0 HE1 HIS A 43 25.296 28.713 -16.595 1.00 25.41 H new ATOM 649 N GLY A 44 18.843 28.545 -15.650 1.00 64.42 N ATOM 650 CA GLY A 44 17.482 29.034 -15.580 1.00 40.31 C ATOM 651 C GLY A 44 16.578 28.424 -16.627 1.00 11.43 C ATOM 652 O GLY A 44 16.687 27.241 -16.946 1.00 14.32 O ATOM 0 H GLY A 44 19.496 29.167 -16.127 1.00 64.42 H new ATOM 0 HA2 GLY A 44 17.077 28.822 -14.591 1.00 40.31 H new ATOM 0 HA3 GLY A 44 17.485 30.118 -15.698 1.00 40.31 H new ATOM 656 N GLU A 45 15.688 29.241 -17.170 1.00 41.53 N ATOM 657 CA GLU A 45 14.734 28.776 -18.164 1.00 24.13 C ATOM 658 C GLU A 45 15.325 28.889 -19.558 1.00 75.21 C ATOM 659 O GLU A 45 15.362 29.957 -20.167 1.00 73.32 O ATOM 660 CB GLU A 45 13.407 29.538 -18.060 1.00 41.13 C ATOM 661 CG GLU A 45 13.499 30.769 -17.189 1.00 22.15 C ATOM 662 CD GLU A 45 14.249 31.913 -17.840 1.00 40.03 C ATOM 663 OE1 GLU A 45 13.652 32.616 -18.678 1.00 54.25 O ATOM 664 OE2 GLU A 45 15.439 32.115 -17.508 1.00 61.15 O ATOM 0 H GLU A 45 15.607 30.231 -16.938 1.00 41.53 H new ATOM 0 HA GLU A 45 14.522 27.725 -17.967 1.00 24.13 H new ATOM 0 HB2 GLU A 45 13.083 29.830 -19.059 1.00 41.13 H new ATOM 0 HB3 GLU A 45 12.643 28.872 -17.659 1.00 41.13 H new ATOM 0 HG2 GLU A 45 12.492 31.102 -16.936 1.00 22.15 H new ATOM 0 HG3 GLU A 45 13.993 30.507 -16.253 1.00 22.15 H new ATOM 671 N ALA A 46 15.824 27.769 -20.013 1.00 42.34 N ATOM 672 CA ALA A 46 16.385 27.635 -21.349 1.00 4.43 C ATOM 673 C ALA A 46 15.651 26.532 -22.098 1.00 3.13 C ATOM 674 O ALA A 46 14.926 25.762 -21.481 1.00 72.05 O ATOM 675 CB ALA A 46 17.877 27.341 -21.274 1.00 74.23 C ATOM 0 H ALA A 46 15.857 26.909 -19.466 1.00 42.34 H new ATOM 0 HA ALA A 46 16.258 28.573 -21.889 1.00 4.43 H new ATOM 0 HB1 ALA A 46 18.280 27.244 -22.282 1.00 74.23 H new ATOM 0 HB2 ALA A 46 18.383 28.157 -20.758 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.038 26.411 -20.728 1.00 74.23 H new ATOM 681 N SER A 47 15.838 26.469 -23.416 1.00 52.43 N ATOM 682 CA SER A 47 15.169 25.479 -24.261 1.00 21.43 C ATOM 683 C SER A 47 15.216 24.085 -23.626 1.00 15.04 C ATOM 684 O SER A 47 16.282 23.611 -23.242 1.00 74.34 O ATOM 685 CB SER A 47 15.847 25.461 -25.631 1.00 75.44 C ATOM 686 OG SER A 47 16.017 26.782 -26.126 1.00 33.40 O ATOM 0 H SER A 47 16.455 27.100 -23.927 1.00 52.43 H new ATOM 0 HA SER A 47 14.120 25.755 -24.369 1.00 21.43 H new ATOM 0 HB2 SER A 47 16.816 24.968 -25.556 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.247 24.880 -26.331 1.00 75.44 H new ATOM 0 HG SER A 47 16.454 26.749 -27.003 1.00 33.40 H new ATOM 692 N ARG A 48 14.052 23.446 -23.526 1.00 24.40 N ATOM 693 CA ARG A 48 13.903 22.172 -22.813 1.00 63.42 C ATOM 694 C ARG A 48 14.881 21.119 -23.338 1.00 12.32 C ATOM 695 O ARG A 48 15.650 20.524 -22.571 1.00 12.12 O ATOM 696 CB ARG A 48 12.464 21.668 -22.969 1.00 31.24 C ATOM 697 CG ARG A 48 12.109 20.477 -22.092 1.00 63.13 C ATOM 698 CD ARG A 48 12.023 20.878 -20.629 1.00 15.30 C ATOM 699 NE ARG A 48 11.400 19.842 -19.802 1.00 30.40 N ATOM 700 CZ ARG A 48 10.117 19.867 -19.425 1.00 64.14 C ATOM 701 NH1 ARG A 48 9.316 20.837 -19.848 1.00 2.12 N ATOM 702 NH2 ARG A 48 9.638 18.919 -18.629 1.00 42.11 N ATOM 0 H ARG A 48 13.185 23.794 -23.935 1.00 24.40 H new ATOM 0 HA ARG A 48 14.127 22.341 -21.760 1.00 63.42 H new ATOM 0 HB2 ARG A 48 11.780 22.486 -22.742 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.300 21.396 -24.012 1.00 31.24 H new ATOM 0 HG2 ARG A 48 11.156 20.057 -22.413 1.00 63.13 H new ATOM 0 HG3 ARG A 48 12.859 19.696 -22.214 1.00 63.13 H new ATOM 0 HD2 ARG A 48 13.025 21.086 -20.253 1.00 15.30 H new ATOM 0 HD3 ARG A 48 11.451 21.802 -20.541 1.00 15.30 H new ATOM 0 HE ARG A 48 11.977 19.058 -19.497 1.00 30.40 H new ATOM 0 HH11 ARG A 48 9.678 21.566 -20.462 1.00 2.12 H new ATOM 0 HH12 ARG A 48 8.338 20.853 -19.559 1.00 2.12 H new ATOM 0 HH21 ARG A 48 10.249 18.170 -18.304 1.00 42.11 H new ATOM 0 HH22 ARG A 48 8.659 18.940 -18.343 1.00 42.11 H new ATOM 716 N ALA A 49 14.847 20.898 -24.649 1.00 71.21 N ATOM 717 CA ALA A 49 15.730 19.932 -25.289 1.00 23.33 C ATOM 718 C ALA A 49 17.192 20.299 -25.070 1.00 12.42 C ATOM 719 O ALA A 49 18.032 19.428 -24.878 1.00 4.23 O ATOM 720 CB ALA A 49 15.424 19.839 -26.776 1.00 24.31 C ATOM 0 H ALA A 49 14.214 21.378 -25.290 1.00 71.21 H new ATOM 0 HA ALA A 49 15.554 18.958 -24.833 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.092 19.113 -27.240 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.390 19.522 -26.916 1.00 24.31 H new ATOM 0 HB3 ALA A 49 15.570 20.815 -27.239 1.00 24.31 H new ATOM 726 N ALA A 50 17.480 21.597 -25.074 1.00 1.42 N ATOM 727 CA ALA A 50 18.841 22.086 -24.874 1.00 72.11 C ATOM 728 C ALA A 50 19.299 21.853 -23.437 1.00 72.52 C ATOM 729 O ALA A 50 20.470 21.573 -23.193 1.00 11.34 O ATOM 730 CB ALA A 50 18.937 23.564 -25.230 1.00 20.13 C ATOM 0 H ALA A 50 16.787 22.332 -25.214 1.00 1.42 H new ATOM 0 HA ALA A 50 19.501 21.526 -25.536 1.00 72.11 H new ATOM 0 HB1 ALA A 50 19.959 23.910 -25.074 1.00 20.13 H new ATOM 0 HB2 ALA A 50 18.661 23.705 -26.275 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.260 24.136 -24.596 1.00 20.13 H new ATOM 736 N CYS A 51 18.372 21.972 -22.490 1.00 34.11 N ATOM 737 CA CYS A 51 18.667 21.695 -21.089 1.00 53.12 C ATOM 738 C CYS A 51 19.025 20.226 -20.910 1.00 24.13 C ATOM 739 O CYS A 51 20.057 19.895 -20.316 1.00 22.31 O ATOM 740 CB CYS A 51 17.467 22.051 -20.212 1.00 2.53 C ATOM 741 SG CYS A 51 16.931 23.767 -20.356 1.00 11.35 S ATOM 0 H CYS A 51 17.410 22.259 -22.669 1.00 34.11 H new ATOM 0 HA CYS A 51 19.516 22.307 -20.785 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.634 21.399 -20.473 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.718 21.846 -19.171 1.00 2.53 H new ATOM 0 HG CYS A 51 16.609 24.019 -21.590 1.00 11.35 H new ATOM 747 N LEU A 52 18.164 19.351 -21.431 1.00 14.24 N ATOM 748 CA LEU A 52 18.435 17.917 -21.424 1.00 14.11 C ATOM 749 C LEU A 52 19.772 17.631 -22.097 1.00 14.41 C ATOM 750 O LEU A 52 20.617 16.914 -21.558 1.00 13.15 O ATOM 751 CB LEU A 52 17.315 17.162 -22.149 1.00 54.05 C ATOM 752 CG LEU A 52 15.937 17.236 -21.485 1.00 21.41 C ATOM 753 CD1 LEU A 52 14.880 16.609 -22.380 1.00 71.20 C ATOM 754 CD2 LEU A 52 15.964 16.545 -20.131 1.00 63.03 C ATOM 0 H LEU A 52 17.277 19.611 -21.861 1.00 14.24 H new ATOM 0 HA LEU A 52 18.479 17.577 -20.389 1.00 14.11 H new ATOM 0 HB2 LEU A 52 17.233 17.554 -23.163 1.00 54.05 H new ATOM 0 HB3 LEU A 52 17.603 16.114 -22.235 1.00 54.05 H new ATOM 0 HG LEU A 52 15.682 18.285 -21.334 1.00 21.41 H new ATOM 0 HD11 LEU A 52 13.907 16.670 -21.892 1.00 71.20 H new ATOM 0 HD12 LEU A 52 14.844 17.143 -23.330 1.00 71.20 H new ATOM 0 HD13 LEU A 52 15.130 15.564 -22.561 1.00 71.20 H new ATOM 0 HD21 LEU A 52 14.977 16.606 -19.672 1.00 63.03 H new ATOM 0 HD22 LEU A 52 16.239 15.498 -20.262 1.00 63.03 H new ATOM 0 HD23 LEU A 52 16.695 17.034 -19.487 1.00 63.03 H new ATOM 766 N ASP A 53 19.958 18.232 -23.262 1.00 61.53 N ATOM 767 CA ASP A 53 21.176 18.081 -24.049 1.00 54.43 C ATOM 768 C ASP A 53 22.408 18.457 -23.228 1.00 63.52 C ATOM 769 O ASP A 53 23.347 17.668 -23.097 1.00 62.44 O ATOM 770 CB ASP A 53 21.079 18.972 -25.292 1.00 40.30 C ATOM 771 CG ASP A 53 22.265 18.841 -26.219 1.00 11.42 C ATOM 772 OD1 ASP A 53 23.256 19.572 -26.034 1.00 1.13 O ATOM 773 OD2 ASP A 53 22.202 18.020 -27.158 1.00 63.05 O ATOM 0 H ASP A 53 19.264 18.843 -23.693 1.00 61.53 H new ATOM 0 HA ASP A 53 21.279 17.038 -24.347 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.170 18.722 -25.839 1.00 40.30 H new ATOM 0 HB3 ASP A 53 20.986 20.012 -24.978 1.00 40.30 H new ATOM 778 N TYR A 54 22.374 19.651 -22.648 1.00 62.01 N ATOM 779 CA TYR A 54 23.488 20.166 -21.862 1.00 33.33 C ATOM 780 C TYR A 54 23.833 19.243 -20.693 1.00 54.33 C ATOM 781 O TYR A 54 24.995 18.863 -20.516 1.00 52.04 O ATOM 782 CB TYR A 54 23.156 21.567 -21.338 1.00 21.41 C ATOM 783 CG TYR A 54 24.195 22.133 -20.391 1.00 53.34 C ATOM 784 CD1 TYR A 54 25.408 22.616 -20.865 1.00 31.52 C ATOM 785 CD2 TYR A 54 23.958 22.184 -19.022 1.00 62.33 C ATOM 786 CE1 TYR A 54 26.357 23.131 -20.000 1.00 53.11 C ATOM 787 CE2 TYR A 54 24.900 22.698 -18.153 1.00 32.53 C ATOM 788 CZ TYR A 54 26.098 23.169 -18.645 1.00 2.30 C ATOM 789 OH TYR A 54 27.042 23.675 -17.778 1.00 25.04 O ATOM 0 H TYR A 54 21.578 20.286 -22.709 1.00 62.01 H new ATOM 0 HA TYR A 54 24.359 20.215 -22.516 1.00 33.33 H new ATOM 0 HB2 TYR A 54 23.045 22.244 -22.185 1.00 21.41 H new ATOM 0 HB3 TYR A 54 22.193 21.534 -20.828 1.00 21.41 H new ATOM 0 HD1 TYR A 54 25.613 22.589 -21.925 1.00 31.52 H new ATOM 0 HD2 TYR A 54 23.021 21.815 -18.632 1.00 62.33 H new ATOM 0 HE1 TYR A 54 27.296 23.502 -20.383 1.00 53.11 H new ATOM 0 HE2 TYR A 54 24.699 22.731 -17.092 1.00 32.53 H new ATOM 0 HH TYR A 54 26.701 23.630 -16.860 1.00 25.04 H new ATOM 799 N VAL A 55 22.834 18.879 -19.898 1.00 13.21 N ATOM 800 CA VAL A 55 23.088 18.094 -18.696 1.00 73.54 C ATOM 801 C VAL A 55 23.604 16.696 -19.034 1.00 63.52 C ATOM 802 O VAL A 55 24.529 16.202 -18.387 1.00 1.14 O ATOM 803 CB VAL A 55 21.848 17.996 -17.769 1.00 74.32 C ATOM 804 CG1 VAL A 55 21.483 19.369 -17.226 1.00 11.35 C ATOM 805 CG2 VAL A 55 20.659 17.381 -18.485 1.00 3.21 C ATOM 0 H VAL A 55 21.854 19.111 -20.060 1.00 13.21 H new ATOM 0 HA VAL A 55 23.864 18.630 -18.149 1.00 73.54 H new ATOM 0 HB VAL A 55 22.109 17.341 -16.938 1.00 74.32 H new ATOM 0 HG11 VAL A 55 20.611 19.284 -16.577 1.00 11.35 H new ATOM 0 HG12 VAL A 55 22.321 19.770 -16.656 1.00 11.35 H new ATOM 0 HG13 VAL A 55 21.254 20.039 -18.055 1.00 11.35 H new ATOM 0 HG21 VAL A 55 19.810 17.329 -17.803 1.00 3.21 H new ATOM 0 HG22 VAL A 55 20.396 17.995 -19.346 1.00 3.21 H new ATOM 0 HG23 VAL A 55 20.916 16.376 -18.821 1.00 3.21 H new ATOM 815 N GLU A 56 23.028 16.063 -20.054 1.00 10.40 N ATOM 816 CA GLU A 56 23.436 14.713 -20.421 1.00 61.52 C ATOM 817 C GLU A 56 24.809 14.704 -21.091 1.00 34.54 C ATOM 818 O GLU A 56 25.561 13.746 -20.945 1.00 73.34 O ATOM 819 CB GLU A 56 22.381 14.048 -21.308 1.00 74.35 C ATOM 820 CG GLU A 56 21.009 14.010 -20.649 1.00 71.41 C ATOM 821 CD GLU A 56 20.118 12.899 -21.162 1.00 3.14 C ATOM 822 OE1 GLU A 56 19.821 12.869 -22.372 1.00 13.14 O ATOM 823 OE2 GLU A 56 19.687 12.064 -20.335 1.00 12.33 O ATOM 0 H GLU A 56 22.287 16.459 -20.633 1.00 10.40 H new ATOM 0 HA GLU A 56 23.521 14.131 -19.503 1.00 61.52 H new ATOM 0 HB2 GLU A 56 22.312 14.587 -22.253 1.00 74.35 H new ATOM 0 HB3 GLU A 56 22.696 13.031 -21.543 1.00 74.35 H new ATOM 0 HG2 GLU A 56 21.136 13.894 -19.573 1.00 71.41 H new ATOM 0 HG3 GLU A 56 20.512 14.966 -20.810 1.00 71.41 H new ATOM 830 N LYS A 57 25.144 15.777 -21.809 1.00 70.11 N ATOM 831 CA LYS A 57 26.461 15.888 -22.439 1.00 60.22 C ATOM 832 C LYS A 57 27.572 16.031 -21.405 1.00 10.13 C ATOM 833 O LYS A 57 28.722 15.679 -21.670 1.00 34.22 O ATOM 834 CB LYS A 57 26.508 17.063 -23.419 1.00 64.25 C ATOM 835 CG LYS A 57 25.947 16.724 -24.786 1.00 75.40 C ATOM 836 CD LYS A 57 25.999 17.918 -25.724 1.00 11.15 C ATOM 837 CE LYS A 57 25.699 17.511 -27.156 1.00 5.52 C ATOM 838 NZ LYS A 57 24.462 16.696 -27.256 1.00 33.13 N ATOM 0 H LYS A 57 24.529 16.575 -21.968 1.00 70.11 H new ATOM 0 HA LYS A 57 26.626 14.963 -22.991 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.948 17.899 -23.001 1.00 64.25 H new ATOM 0 HB3 LYS A 57 27.540 17.395 -23.529 1.00 64.25 H new ATOM 0 HG2 LYS A 57 26.512 15.897 -25.217 1.00 75.40 H new ATOM 0 HG3 LYS A 57 24.916 16.386 -24.683 1.00 75.40 H new ATOM 0 HD2 LYS A 57 25.279 18.669 -25.399 1.00 11.15 H new ATOM 0 HD3 LYS A 57 26.985 18.379 -25.674 1.00 11.15 H new ATOM 0 HE2 LYS A 57 25.595 18.404 -27.772 1.00 5.52 H new ATOM 0 HE3 LYS A 57 26.540 16.944 -27.555 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 24.322 16.397 -28.242 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 24.550 15.856 -26.649 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 23.647 17.263 -26.947 1.00 33.13 H new