USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=11 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 -91:sc= 1.29 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -96:sc= 1.11 USER MOD Single : A 37 THR OG1 : rot -140:sc= -0.655 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -31:sc= 0.523 USER MOD Single : A 46 GLN : amide:sc= -8.19! C(o=-8.2!,f=-10!) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot -161:sc= 0.299 USER MOD Single : A 57 ASN : amide:sc= -0.763 K(o=-0.76,f=-2.8!) USER MOD Single : A 74 HIS : no HD1:sc= -2.87! C(o=-2.9!,f=-3.8!) USER MOD Single : A 82 ASN :FLIP amide:sc= -0.0241 F(o=-1.3,f=-0.024) USER MOD Single : A 85 TYR OH : rot -25:sc= 1.39 USER MOD Single : A 88 ASN : amide:sc= -0.0782 K(o=-0.078,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 194 N GLU A 15 -1.915 -38.750 -11.338 1.00 1.01 N ATOM 195 CA GLU A 15 -1.610 -40.058 -10.771 1.00 35.34 C ATOM 196 C GLU A 15 -2.110 -40.157 -9.332 1.00 22.10 C ATOM 197 O GLU A 15 -2.747 -39.237 -8.820 1.00 54.52 O ATOM 198 CB GLU A 15 -0.104 -40.322 -10.818 1.00 41.43 C ATOM 199 CG GLU A 15 0.418 -40.618 -12.214 1.00 62.30 C ATOM 200 CD GLU A 15 1.258 -41.880 -12.267 1.00 12.21 C ATOM 201 OE1 GLU A 15 2.099 -42.070 -11.363 1.00 71.23 O ATOM 202 OE2 GLU A 15 1.075 -42.676 -13.211 1.00 35.10 O ATOM 0 HA GLU A 15 -2.122 -40.812 -11.369 1.00 35.34 H new ATOM 0 HB2 GLU A 15 0.421 -39.454 -10.419 1.00 41.43 H new ATOM 0 HB3 GLU A 15 0.130 -41.163 -10.166 1.00 41.43 H new ATOM 0 HG2 GLU A 15 -0.424 -40.717 -12.899 1.00 62.30 H new ATOM 0 HG3 GLU A 15 1.014 -39.774 -12.562 1.00 62.30 H new ATOM 209 N TYR A 16 -1.816 -41.280 -8.686 1.00 3.21 N ATOM 210 CA TYR A 16 -2.237 -41.501 -7.308 1.00 22.24 C ATOM 211 C TYR A 16 -1.073 -41.999 -6.456 1.00 31.12 C ATOM 212 O TYR A 16 0.047 -42.150 -6.943 1.00 64.05 O ATOM 213 CB TYR A 16 -3.387 -42.509 -7.259 1.00 44.31 C ATOM 214 CG TYR A 16 -3.233 -43.650 -8.239 1.00 55.11 C ATOM 215 CD1 TYR A 16 -2.374 -44.709 -7.973 1.00 71.02 C ATOM 216 CD2 TYR A 16 -3.947 -43.669 -9.431 1.00 40.20 C ATOM 217 CE1 TYR A 16 -2.230 -45.754 -8.866 1.00 13.41 C ATOM 218 CE2 TYR A 16 -3.811 -44.710 -10.329 1.00 4.22 C ATOM 219 CZ TYR A 16 -2.951 -45.750 -10.042 1.00 10.31 C ATOM 220 OH TYR A 16 -2.811 -46.788 -10.934 1.00 53.22 O ATOM 0 H TYR A 16 -1.288 -42.051 -9.095 1.00 3.21 H new ATOM 0 HA TYR A 16 -2.580 -40.549 -6.903 1.00 22.24 H new ATOM 0 HB2 TYR A 16 -3.461 -42.915 -6.250 1.00 44.31 H new ATOM 0 HB3 TYR A 16 -4.323 -41.990 -7.463 1.00 44.31 H new ATOM 0 HD1 TYR A 16 -1.809 -44.716 -7.053 1.00 71.02 H new ATOM 0 HD2 TYR A 16 -4.620 -42.856 -9.659 1.00 40.20 H new ATOM 0 HE1 TYR A 16 -1.557 -46.569 -8.644 1.00 13.41 H new ATOM 0 HE2 TYR A 16 -4.375 -44.710 -11.250 1.00 4.22 H new ATOM 0 HH TYR A 16 -3.389 -46.633 -11.710 1.00 53.22 H new ATOM 230 N ILE A 17 -1.348 -42.253 -5.181 1.00 11.22 N ATOM 231 CA ILE A 17 -0.326 -42.735 -4.261 1.00 23.42 C ATOM 232 C ILE A 17 -0.717 -44.082 -3.661 1.00 40.22 C ATOM 233 O ILE A 17 -1.790 -44.223 -3.075 1.00 75.45 O ATOM 234 CB ILE A 17 -0.076 -41.731 -3.120 1.00 64.31 C ATOM 235 CG1 ILE A 17 0.836 -42.349 -2.058 1.00 61.31 C ATOM 236 CG2 ILE A 17 -1.395 -41.292 -2.503 1.00 2.23 C ATOM 237 CD1 ILE A 17 1.228 -41.383 -0.962 1.00 62.40 C ATOM 0 H ILE A 17 -2.270 -42.133 -4.762 1.00 11.22 H new ATOM 0 HA ILE A 17 0.590 -42.850 -4.840 1.00 23.42 H new ATOM 0 HB ILE A 17 0.421 -40.852 -3.531 1.00 64.31 H new ATOM 0 HG12 ILE A 17 0.332 -43.207 -1.612 1.00 61.31 H new ATOM 0 HG13 ILE A 17 1.739 -42.725 -2.540 1.00 61.31 H new ATOM 0 HG21 ILE A 17 -1.202 -40.583 -1.698 1.00 2.23 H new ATOM 0 HG22 ILE A 17 -2.013 -40.817 -3.265 1.00 2.23 H new ATOM 0 HG23 ILE A 17 -1.917 -42.161 -2.103 1.00 2.23 H new ATOM 0 HD11 ILE A 17 1.874 -41.889 -0.245 1.00 62.40 H new ATOM 0 HD12 ILE A 17 1.760 -40.537 -1.396 1.00 62.40 H new ATOM 0 HD13 ILE A 17 0.332 -41.026 -0.454 1.00 62.40 H new ATOM 249 N ARG A 18 0.162 -45.068 -3.810 1.00 51.52 N ATOM 250 CA ARG A 18 -0.091 -46.403 -3.283 1.00 12.11 C ATOM 251 C ARG A 18 0.925 -46.763 -2.203 1.00 0.40 C ATOM 252 O ARG A 18 2.082 -47.062 -2.499 1.00 52.02 O ATOM 253 CB ARG A 18 -0.042 -47.437 -4.409 1.00 51.02 C ATOM 254 CG ARG A 18 -1.414 -47.873 -4.896 1.00 54.21 C ATOM 255 CD ARG A 18 -1.432 -49.348 -5.265 1.00 31.03 C ATOM 256 NE ARG A 18 -1.444 -49.551 -6.711 1.00 13.21 N ATOM 257 CZ ARG A 18 -1.501 -50.747 -7.285 1.00 21.42 C ATOM 258 NH1 ARG A 18 -1.551 -51.842 -6.539 1.00 24.41 N ATOM 259 NH2 ARG A 18 -1.508 -50.850 -8.608 1.00 33.43 N ATOM 0 H ARG A 18 1.056 -44.967 -4.291 1.00 51.52 H new ATOM 0 HA ARG A 18 -1.086 -46.408 -2.838 1.00 12.11 H new ATOM 0 HB2 ARG A 18 0.517 -47.022 -5.248 1.00 51.02 H new ATOM 0 HB3 ARG A 18 0.507 -48.313 -4.063 1.00 51.02 H new ATOM 0 HG2 ARG A 18 -2.154 -47.682 -4.119 1.00 54.21 H new ATOM 0 HG3 ARG A 18 -1.700 -47.277 -5.762 1.00 54.21 H new ATOM 0 HD2 ARG A 18 -0.558 -49.839 -4.837 1.00 31.03 H new ATOM 0 HD3 ARG A 18 -2.310 -49.821 -4.825 1.00 31.03 H new ATOM 0 HE ARG A 18 -1.407 -48.729 -7.313 1.00 13.21 H new ATOM 0 HH11 ARG A 18 -1.546 -51.767 -5.522 1.00 24.41 H new ATOM 0 HH12 ARG A 18 -1.595 -52.760 -6.982 1.00 24.41 H new ATOM 0 HH21 ARG A 18 -1.470 -50.010 -9.185 1.00 33.43 H new ATOM 0 HH22 ARG A 18 -1.552 -51.769 -9.048 1.00 33.43 H new ATOM 273 N VAL A 19 0.485 -46.731 -0.949 1.00 51.51 N ATOM 274 CA VAL A 19 1.355 -47.054 0.175 1.00 2.52 C ATOM 275 C VAL A 19 0.565 -47.675 1.321 1.00 30.31 C ATOM 276 O VAL A 19 -0.636 -47.441 1.461 1.00 20.33 O ATOM 277 CB VAL A 19 2.091 -45.803 0.693 1.00 61.34 C ATOM 278 CG1 VAL A 19 3.234 -45.432 -0.240 1.00 54.42 C ATOM 279 CG2 VAL A 19 1.121 -44.642 0.850 1.00 3.12 C ATOM 0 H VAL A 19 -0.469 -46.485 -0.686 1.00 51.51 H new ATOM 0 HA VAL A 19 2.088 -47.774 -0.189 1.00 2.52 H new ATOM 0 HB VAL A 19 2.512 -46.029 1.672 1.00 61.34 H new ATOM 0 HG11 VAL A 19 3.742 -44.546 0.142 1.00 54.42 H new ATOM 0 HG12 VAL A 19 3.941 -46.260 -0.297 1.00 54.42 H new ATOM 0 HG13 VAL A 19 2.839 -45.223 -1.234 1.00 54.42 H new ATOM 0 HG21 VAL A 19 1.657 -43.767 1.217 1.00 3.12 H new ATOM 0 HG22 VAL A 19 0.669 -44.413 -0.115 1.00 3.12 H new ATOM 0 HG23 VAL A 19 0.341 -44.913 1.561 1.00 3.12 H new ATOM 289 N THR A 20 1.247 -48.470 2.141 1.00 51.44 N ATOM 290 CA THR A 20 0.609 -49.126 3.275 1.00 62.23 C ATOM 291 C THR A 20 1.320 -48.784 4.579 1.00 22.31 C ATOM 292 O THR A 20 2.540 -48.627 4.608 1.00 22.21 O ATOM 293 CB THR A 20 0.590 -50.656 3.100 1.00 73.53 C ATOM 294 OG1 THR A 20 0.433 -51.293 4.373 1.00 61.23 O ATOM 295 CG2 THR A 20 1.871 -51.142 2.438 1.00 11.25 C ATOM 0 H THR A 20 2.241 -48.675 2.040 1.00 51.44 H new ATOM 0 HA THR A 20 -0.417 -48.759 3.317 1.00 62.23 H new ATOM 0 HB THR A 20 -0.252 -50.915 2.458 1.00 73.53 H new ATOM 0 HG1 THR A 20 1.315 -51.483 4.755 1.00 61.23 H new ATOM 0 HG21 THR A 20 1.834 -52.226 2.325 1.00 11.25 H new ATOM 0 HG22 THR A 20 1.972 -50.678 1.457 1.00 11.25 H new ATOM 0 HG23 THR A 20 2.726 -50.871 3.057 1.00 11.25 H new ATOM 303 N GLU A 21 0.549 -48.671 5.656 1.00 22.31 N ATOM 304 CA GLU A 21 1.107 -48.348 6.964 1.00 43.32 C ATOM 305 C GLU A 21 1.891 -49.529 7.528 1.00 22.12 C ATOM 306 O GLU A 21 3.019 -49.373 7.997 1.00 51.44 O ATOM 307 CB GLU A 21 -0.007 -47.950 7.934 1.00 22.34 C ATOM 308 CG GLU A 21 0.484 -47.151 9.130 1.00 71.21 C ATOM 309 CD GLU A 21 0.146 -47.813 10.452 1.00 3.40 C ATOM 310 OE1 GLU A 21 -0.767 -47.318 11.146 1.00 73.44 O ATOM 311 OE2 GLU A 21 0.795 -48.823 10.793 1.00 22.32 O ATOM 0 H GLU A 21 -0.463 -48.798 5.649 1.00 22.31 H new ATOM 0 HA GLU A 21 1.790 -47.507 6.842 1.00 43.32 H new ATOM 0 HB2 GLU A 21 -0.752 -47.363 7.397 1.00 22.34 H new ATOM 0 HB3 GLU A 21 -0.506 -48.851 8.290 1.00 22.34 H new ATOM 0 HG2 GLU A 21 1.564 -47.023 9.058 1.00 71.21 H new ATOM 0 HG3 GLU A 21 0.042 -46.155 9.103 1.00 71.21 H new ATOM 318 N ASP A 22 1.285 -50.710 7.480 1.00 23.34 N ATOM 319 CA ASP A 22 1.926 -51.919 7.986 1.00 35.01 C ATOM 320 C ASP A 22 2.621 -52.678 6.860 1.00 52.51 C ATOM 321 O ASP A 22 2.353 -52.441 5.682 1.00 33.35 O ATOM 322 CB ASP A 22 0.895 -52.822 8.665 1.00 14.13 C ATOM 323 CG ASP A 22 0.901 -52.675 10.174 1.00 10.12 C ATOM 324 OD1 ASP A 22 2.002 -52.644 10.763 1.00 21.10 O ATOM 325 OD2 ASP A 22 -0.195 -52.590 10.766 1.00 11.22 O ATOM 0 H ASP A 22 0.351 -50.856 7.096 1.00 23.34 H new ATOM 0 HA ASP A 22 2.677 -51.623 8.718 1.00 35.01 H new ATOM 0 HB2 ASP A 22 -0.098 -52.585 8.284 1.00 14.13 H new ATOM 0 HB3 ASP A 22 1.098 -53.861 8.403 1.00 14.13 H new ATOM 330 N GLU A 23 3.515 -53.588 7.231 1.00 64.33 N ATOM 331 CA GLU A 23 4.250 -54.380 6.251 1.00 42.52 C ATOM 332 C GLU A 23 3.412 -55.558 5.765 1.00 61.54 C ATOM 333 O GLU A 23 3.483 -55.945 4.599 1.00 64.20 O ATOM 334 CB GLU A 23 5.563 -54.886 6.852 1.00 33.44 C ATOM 335 CG GLU A 23 5.370 -55.816 8.039 1.00 54.03 C ATOM 336 CD GLU A 23 6.683 -56.305 8.617 1.00 44.41 C ATOM 337 OE1 GLU A 23 6.928 -57.529 8.581 1.00 14.04 O ATOM 338 OE2 GLU A 23 7.467 -55.464 9.105 1.00 51.33 O ATOM 0 H GLU A 23 3.748 -53.796 8.202 1.00 64.33 H new ATOM 0 HA GLU A 23 4.473 -53.739 5.398 1.00 42.52 H new ATOM 0 HB2 GLU A 23 6.129 -55.408 6.080 1.00 33.44 H new ATOM 0 HB3 GLU A 23 6.163 -54.031 7.164 1.00 33.44 H new ATOM 0 HG2 GLU A 23 4.807 -55.297 8.815 1.00 54.03 H new ATOM 0 HG3 GLU A 23 4.772 -56.673 7.730 1.00 54.03 H new ATOM 345 N ASN A 24 2.619 -56.125 6.668 1.00 72.32 N ATOM 346 CA ASN A 24 1.768 -57.261 6.332 1.00 15.11 C ATOM 347 C ASN A 24 0.510 -56.801 5.601 1.00 11.33 C ATOM 348 O ASN A 24 -0.067 -57.545 4.808 1.00 44.23 O ATOM 349 CB ASN A 24 1.383 -58.029 7.599 1.00 51.45 C ATOM 350 CG ASN A 24 1.300 -59.525 7.365 1.00 3.30 C ATOM 351 OD1 ASN A 24 2.315 -60.222 7.368 1.00 2.41 O ATOM 352 ND2 ASN A 24 0.087 -60.025 7.161 1.00 64.42 N ATOM 0 H ASN A 24 2.548 -55.817 7.638 1.00 72.32 H new ATOM 0 HA ASN A 24 2.330 -57.921 5.671 1.00 15.11 H new ATOM 0 HB2 ASN A 24 2.116 -57.826 8.380 1.00 51.45 H new ATOM 0 HB3 ASN A 24 0.421 -57.667 7.962 1.00 51.45 H new ATOM 0 HD21 ASN A 24 -0.032 -61.025 6.998 1.00 64.42 H new ATOM 0 HD22 ASN A 24 -0.726 -59.409 7.167 1.00 64.42 H new ATOM 359 N ASP A 25 0.091 -55.570 5.874 1.00 33.12 N ATOM 360 CA ASP A 25 -1.098 -55.009 5.242 1.00 64.23 C ATOM 361 C ASP A 25 -0.845 -54.727 3.764 1.00 4.20 C ATOM 362 O ASP A 25 0.291 -54.489 3.354 1.00 52.11 O ATOM 363 CB ASP A 25 -1.522 -53.724 5.954 1.00 71.00 C ATOM 364 CG ASP A 25 -2.755 -53.098 5.332 1.00 0.25 C ATOM 365 OD1 ASP A 25 -3.694 -53.848 4.992 1.00 50.44 O ATOM 366 OD2 ASP A 25 -2.781 -51.858 5.188 1.00 52.13 O ATOM 0 H ASP A 25 0.557 -54.942 6.529 1.00 33.12 H new ATOM 0 HA ASP A 25 -1.902 -55.741 5.322 1.00 64.23 H new ATOM 0 HB2 ASP A 25 -1.719 -53.942 7.004 1.00 71.00 H new ATOM 0 HB3 ASP A 25 -0.701 -53.008 5.925 1.00 71.00 H new ATOM 371 N GLU A 26 -1.911 -54.756 2.970 1.00 25.01 N ATOM 372 CA GLU A 26 -1.803 -54.505 1.538 1.00 45.12 C ATOM 373 C GLU A 26 -1.653 -53.012 1.257 1.00 71.52 C ATOM 374 O GLU A 26 -2.114 -52.162 2.019 1.00 71.41 O ATOM 375 CB GLU A 26 -3.031 -55.052 0.807 1.00 23.15 C ATOM 376 CG GLU A 26 -2.807 -56.418 0.180 1.00 52.44 C ATOM 377 CD GLU A 26 -3.744 -57.474 0.732 1.00 73.11 C ATOM 378 OE1 GLU A 26 -4.951 -57.182 0.870 1.00 22.30 O ATOM 379 OE2 GLU A 26 -3.272 -58.592 1.026 1.00 3.22 O ATOM 0 H GLU A 26 -2.858 -54.951 3.294 1.00 25.01 H new ATOM 0 HA GLU A 26 -0.913 -55.017 1.172 1.00 45.12 H new ATOM 0 HB2 GLU A 26 -3.863 -55.115 1.509 1.00 23.15 H new ATOM 0 HB3 GLU A 26 -3.324 -54.348 0.028 1.00 23.15 H new ATOM 0 HG2 GLU A 26 -2.943 -56.345 -0.899 1.00 52.44 H new ATOM 0 HG3 GLU A 26 -1.776 -56.727 0.351 1.00 52.44 H new ATOM 386 N PRO A 27 -0.993 -52.685 0.136 1.00 25.03 N ATOM 387 CA PRO A 27 -0.766 -51.295 -0.272 1.00 35.41 C ATOM 388 C PRO A 27 -2.052 -50.604 -0.711 1.00 55.31 C ATOM 389 O PRO A 27 -2.572 -50.870 -1.795 1.00 53.12 O ATOM 390 CB PRO A 27 0.201 -51.425 -1.451 1.00 53.03 C ATOM 391 CG PRO A 27 -0.049 -52.788 -1.998 1.00 21.22 C ATOM 392 CD PRO A 27 -0.416 -53.646 -0.819 1.00 21.23 C ATOM 0 HA PRO A 27 -0.381 -50.687 0.547 1.00 35.41 H new ATOM 0 HB2 PRO A 27 0.015 -50.657 -2.202 1.00 53.03 H new ATOM 0 HB3 PRO A 27 1.236 -51.312 -1.128 1.00 53.03 H new ATOM 0 HG2 PRO A 27 -0.853 -52.772 -2.734 1.00 21.22 H new ATOM 0 HG3 PRO A 27 0.837 -53.175 -2.502 1.00 21.22 H new ATOM 0 HD2 PRO A 27 -1.133 -54.420 -1.093 1.00 21.23 H new ATOM 0 HD3 PRO A 27 0.456 -54.152 -0.403 1.00 21.23 H new ATOM 400 N ILE A 28 -2.560 -49.715 0.137 1.00 71.34 N ATOM 401 CA ILE A 28 -3.785 -48.985 -0.166 1.00 4.31 C ATOM 402 C ILE A 28 -3.512 -47.826 -1.119 1.00 72.12 C ATOM 403 O ILE A 28 -2.493 -47.145 -1.008 1.00 75.01 O ATOM 404 CB ILE A 28 -4.444 -48.438 1.114 1.00 54.43 C ATOM 405 CG1 ILE A 28 -5.752 -47.720 0.773 1.00 71.24 C ATOM 406 CG2 ILE A 28 -3.493 -47.499 1.840 1.00 1.14 C ATOM 407 CD1 ILE A 28 -6.782 -48.618 0.123 1.00 10.30 C ATOM 0 H ILE A 28 -2.142 -49.483 1.038 1.00 71.34 H new ATOM 0 HA ILE A 28 -4.465 -49.691 -0.642 1.00 4.31 H new ATOM 0 HB ILE A 28 -4.671 -49.275 1.774 1.00 54.43 H new ATOM 0 HG12 ILE A 28 -6.174 -47.298 1.685 1.00 71.24 H new ATOM 0 HG13 ILE A 28 -5.536 -46.886 0.106 1.00 71.24 H new ATOM 0 HG21 ILE A 28 -3.973 -47.121 2.742 1.00 1.14 H new ATOM 0 HG22 ILE A 28 -2.585 -48.038 2.111 1.00 1.14 H new ATOM 0 HG23 ILE A 28 -3.238 -46.664 1.188 1.00 1.14 H new ATOM 0 HD11 ILE A 28 -7.683 -48.043 -0.091 1.00 10.30 H new ATOM 0 HD12 ILE A 28 -6.379 -49.020 -0.806 1.00 10.30 H new ATOM 0 HD13 ILE A 28 -7.027 -49.438 0.798 1.00 10.30 H new ATOM 419 N GLU A 29 -4.431 -47.608 -2.055 1.00 12.02 N ATOM 420 CA GLU A 29 -4.290 -46.530 -3.027 1.00 22.40 C ATOM 421 C GLU A 29 -5.196 -45.355 -2.672 1.00 72.22 C ATOM 422 O GLU A 29 -6.368 -45.539 -2.341 1.00 62.41 O ATOM 423 CB GLU A 29 -4.619 -47.036 -4.433 1.00 44.12 C ATOM 424 CG GLU A 29 -6.094 -47.331 -4.644 1.00 52.35 C ATOM 425 CD GLU A 29 -6.823 -46.196 -5.337 1.00 45.54 C ATOM 426 OE1 GLU A 29 -6.536 -45.946 -6.527 1.00 62.32 O ATOM 427 OE2 GLU A 29 -7.678 -45.556 -4.691 1.00 33.54 O ATOM 0 H GLU A 29 -5.280 -48.163 -2.161 1.00 12.02 H new ATOM 0 HA GLU A 29 -3.255 -46.188 -3.004 1.00 22.40 H new ATOM 0 HB2 GLU A 29 -4.298 -46.292 -5.162 1.00 44.12 H new ATOM 0 HB3 GLU A 29 -4.045 -47.942 -4.628 1.00 44.12 H new ATOM 0 HG2 GLU A 29 -6.198 -48.240 -5.237 1.00 52.35 H new ATOM 0 HG3 GLU A 29 -6.564 -47.524 -3.679 1.00 52.35 H new ATOM 434 N ILE A 30 -4.645 -44.148 -2.743 1.00 72.25 N ATOM 435 CA ILE A 30 -5.403 -42.943 -2.431 1.00 33.24 C ATOM 436 C ILE A 30 -5.306 -41.924 -3.561 1.00 13.14 C ATOM 437 O ILE A 30 -4.295 -41.825 -4.256 1.00 30.02 O ATOM 438 CB ILE A 30 -4.912 -42.293 -1.124 1.00 12.41 C ATOM 439 CG1 ILE A 30 -3.647 -42.993 -0.624 1.00 11.11 C ATOM 440 CG2 ILE A 30 -6.004 -42.340 -0.066 1.00 31.35 C ATOM 441 CD1 ILE A 30 -2.973 -42.276 0.525 1.00 15.11 C ATOM 0 H ILE A 30 -3.676 -43.979 -3.014 1.00 72.25 H new ATOM 0 HA ILE A 30 -6.443 -43.247 -2.308 1.00 33.24 H new ATOM 0 HB ILE A 30 -4.671 -41.249 -1.323 1.00 12.41 H new ATOM 0 HG12 ILE A 30 -3.902 -44.005 -0.310 1.00 11.11 H new ATOM 0 HG13 ILE A 30 -2.941 -43.083 -1.450 1.00 11.11 H new ATOM 0 HG21 ILE A 30 -5.642 -41.877 0.852 1.00 31.35 H new ATOM 0 HG22 ILE A 30 -6.881 -41.800 -0.424 1.00 31.35 H new ATOM 0 HG23 ILE A 30 -6.273 -43.377 0.133 1.00 31.35 H new ATOM 0 HD11 ILE A 30 -2.084 -42.829 0.827 1.00 15.11 H new ATOM 0 HD12 ILE A 30 -2.687 -41.273 0.210 1.00 15.11 H new ATOM 0 HD13 ILE A 30 -3.662 -42.209 1.367 1.00 15.11 H new ATOM 453 N PRO A 31 -6.382 -41.145 -3.749 1.00 31.21 N ATOM 454 CA PRO A 31 -6.442 -40.117 -4.792 1.00 73.11 C ATOM 455 C PRO A 31 -5.519 -38.939 -4.499 1.00 74.20 C ATOM 456 O PRO A 31 -5.722 -38.205 -3.532 1.00 20.21 O ATOM 457 CB PRO A 31 -7.906 -39.669 -4.765 1.00 22.42 C ATOM 458 CG PRO A 31 -8.370 -39.974 -3.382 1.00 65.22 C ATOM 459 CD PRO A 31 -7.622 -41.208 -2.958 1.00 34.25 C ATOM 0 HA PRO A 31 -6.117 -40.499 -5.760 1.00 73.11 H new ATOM 0 HB2 PRO A 31 -7.999 -38.606 -4.988 1.00 22.42 H new ATOM 0 HB3 PRO A 31 -8.497 -40.204 -5.508 1.00 22.42 H new ATOM 0 HG2 PRO A 31 -8.164 -39.142 -2.709 1.00 65.22 H new ATOM 0 HG3 PRO A 31 -9.447 -40.143 -3.360 1.00 65.22 H new ATOM 0 HD2 PRO A 31 -7.416 -41.205 -1.888 1.00 34.25 H new ATOM 0 HD3 PRO A 31 -8.189 -42.114 -3.171 1.00 34.25 H new ATOM 467 N SER A 32 -4.505 -38.764 -5.341 1.00 35.14 N ATOM 468 CA SER A 32 -3.549 -37.677 -5.169 1.00 51.34 C ATOM 469 C SER A 32 -3.960 -36.457 -5.989 1.00 75.41 C ATOM 470 O SER A 32 -5.018 -36.448 -6.618 1.00 42.04 O ATOM 471 CB SER A 32 -2.148 -38.132 -5.580 1.00 63.44 C ATOM 472 OG SER A 32 -1.851 -37.735 -6.908 1.00 31.31 O ATOM 0 H SER A 32 -4.325 -39.361 -6.148 1.00 35.14 H new ATOM 0 HA SER A 32 -3.539 -37.399 -4.115 1.00 51.34 H new ATOM 0 HB2 SER A 32 -1.410 -37.710 -4.897 1.00 63.44 H new ATOM 0 HB3 SER A 32 -2.075 -39.216 -5.497 1.00 63.44 H new ATOM 0 HG SER A 32 -2.038 -38.477 -7.521 1.00 31.31 H new ATOM 478 N GLU A 33 -3.116 -35.431 -5.975 1.00 51.35 N ATOM 479 CA GLU A 33 -3.392 -34.206 -6.717 1.00 12.43 C ATOM 480 C GLU A 33 -2.844 -34.294 -8.138 1.00 24.31 C ATOM 481 O GLU A 33 -2.165 -35.258 -8.494 1.00 3.23 O ATOM 482 CB GLU A 33 -2.783 -33.000 -5.998 1.00 15.04 C ATOM 483 CG GLU A 33 -3.816 -32.095 -5.346 1.00 44.13 C ATOM 484 CD GLU A 33 -4.414 -31.097 -6.319 1.00 65.21 C ATOM 485 OE1 GLU A 33 -4.020 -29.913 -6.270 1.00 13.22 O ATOM 486 OE2 GLU A 33 -5.274 -31.500 -7.129 1.00 71.11 O ATOM 0 H GLU A 33 -2.236 -35.423 -5.459 1.00 51.35 H new ATOM 0 HA GLU A 33 -4.473 -34.081 -6.771 1.00 12.43 H new ATOM 0 HB2 GLU A 33 -2.090 -33.354 -5.235 1.00 15.04 H new ATOM 0 HB3 GLU A 33 -2.201 -32.418 -6.712 1.00 15.04 H new ATOM 0 HG2 GLU A 33 -4.613 -32.706 -4.922 1.00 44.13 H new ATOM 0 HG3 GLU A 33 -3.352 -31.557 -4.519 1.00 44.13 H new ATOM 493 N ASP A 34 -3.143 -33.283 -8.945 1.00 74.15 N ATOM 494 CA ASP A 34 -2.681 -33.245 -10.328 1.00 24.41 C ATOM 495 C ASP A 34 -1.187 -32.941 -10.393 1.00 31.32 C ATOM 496 O ASP A 34 -0.473 -33.467 -11.247 1.00 51.21 O ATOM 497 CB ASP A 34 -3.462 -32.197 -11.121 1.00 71.24 C ATOM 498 CG ASP A 34 -3.264 -30.795 -10.581 1.00 4.15 C ATOM 499 OD1 ASP A 34 -2.328 -30.108 -11.041 1.00 44.11 O ATOM 500 OD2 ASP A 34 -4.045 -30.384 -9.697 1.00 63.12 O ATOM 0 H ASP A 34 -3.704 -32.478 -8.666 1.00 74.15 H new ATOM 0 HA ASP A 34 -2.854 -34.226 -10.770 1.00 24.41 H new ATOM 0 HB2 ASP A 34 -3.149 -32.228 -12.165 1.00 71.24 H new ATOM 0 HB3 ASP A 34 -4.523 -32.445 -11.098 1.00 71.24 H new ATOM 505 N ASP A 35 -0.722 -32.089 -9.486 1.00 32.53 N ATOM 506 CA ASP A 35 0.686 -31.715 -9.440 1.00 5.03 C ATOM 507 C ASP A 35 1.560 -32.924 -9.119 1.00 11.22 C ATOM 508 O ASP A 35 2.759 -32.927 -9.396 1.00 34.42 O ATOM 509 CB ASP A 35 0.911 -30.617 -8.398 1.00 73.44 C ATOM 510 CG ASP A 35 1.634 -29.414 -8.972 1.00 34.43 C ATOM 511 OD1 ASP A 35 2.855 -29.290 -8.741 1.00 32.11 O ATOM 512 OD2 ASP A 35 0.978 -28.598 -9.652 1.00 3.31 O ATOM 0 H ASP A 35 -1.300 -31.644 -8.773 1.00 32.53 H new ATOM 0 HA ASP A 35 0.967 -31.336 -10.423 1.00 5.03 H new ATOM 0 HB2 ASP A 35 -0.051 -30.301 -7.994 1.00 73.44 H new ATOM 0 HB3 ASP A 35 1.488 -31.022 -7.567 1.00 73.44 H new ATOM 517 N GLY A 36 0.950 -33.949 -8.532 1.00 22.33 N ATOM 518 CA GLY A 36 1.688 -35.149 -8.181 1.00 75.15 C ATOM 519 C GLY A 36 1.705 -35.403 -6.687 1.00 64.33 C ATOM 520 O GLY A 36 1.763 -36.551 -6.245 1.00 71.31 O ATOM 0 H GLY A 36 -0.041 -33.970 -8.293 1.00 22.33 H new ATOM 0 HA2 GLY A 36 1.244 -36.006 -8.687 1.00 75.15 H new ATOM 0 HA3 GLY A 36 2.712 -35.061 -8.543 1.00 75.15 H new ATOM 524 N THR A 37 1.658 -34.329 -5.905 1.00 72.31 N ATOM 525 CA THR A 37 1.672 -34.441 -4.452 1.00 53.30 C ATOM 526 C THR A 37 0.367 -35.035 -3.934 1.00 22.03 C ATOM 527 O THR A 37 -0.467 -35.500 -4.711 1.00 0.14 O ATOM 528 CB THR A 37 1.899 -33.071 -3.786 1.00 0.33 C ATOM 529 OG1 THR A 37 0.762 -32.227 -3.999 1.00 72.25 O ATOM 530 CG2 THR A 37 3.146 -32.399 -4.341 1.00 23.45 C ATOM 0 H THR A 37 1.610 -33.372 -6.254 1.00 72.31 H new ATOM 0 HA THR A 37 2.498 -35.104 -4.194 1.00 53.30 H new ATOM 0 HB THR A 37 2.037 -33.231 -2.717 1.00 0.33 H new ATOM 0 HG1 THR A 37 1.063 -31.313 -4.183 1.00 72.25 H new ATOM 0 HG21 THR A 37 3.285 -31.433 -3.856 1.00 23.45 H new ATOM 0 HG22 THR A 37 4.014 -33.030 -4.151 1.00 23.45 H new ATOM 0 HG23 THR A 37 3.033 -32.252 -5.415 1.00 23.45 H new ATOM 538 N VAL A 38 0.196 -35.016 -2.616 1.00 23.45 N ATOM 539 CA VAL A 38 -1.009 -35.552 -1.993 1.00 65.02 C ATOM 540 C VAL A 38 -1.510 -34.633 -0.885 1.00 25.13 C ATOM 541 O VAL A 38 -0.752 -34.247 0.007 1.00 50.25 O ATOM 542 CB VAL A 38 -0.762 -36.956 -1.409 1.00 41.31 C ATOM 543 CG1 VAL A 38 -1.954 -37.406 -0.579 1.00 13.22 C ATOM 544 CG2 VAL A 38 -0.470 -37.951 -2.521 1.00 70.54 C ATOM 0 H VAL A 38 0.877 -34.635 -1.959 1.00 23.45 H new ATOM 0 HA VAL A 38 -1.766 -35.620 -2.774 1.00 65.02 H new ATOM 0 HB VAL A 38 0.109 -36.911 -0.755 1.00 41.31 H new ATOM 0 HG11 VAL A 38 -1.761 -38.400 -0.175 1.00 13.22 H new ATOM 0 HG12 VAL A 38 -2.112 -36.705 0.241 1.00 13.22 H new ATOM 0 HG13 VAL A 38 -2.844 -37.436 -1.207 1.00 13.22 H new ATOM 0 HG21 VAL A 38 -0.298 -38.938 -2.091 1.00 70.54 H new ATOM 0 HG22 VAL A 38 -1.320 -37.995 -3.202 1.00 70.54 H new ATOM 0 HG23 VAL A 38 0.418 -37.634 -3.069 1.00 70.54 H new ATOM 554 N LEU A 39 -2.790 -34.286 -0.945 1.00 75.42 N ATOM 555 CA LEU A 39 -3.395 -33.412 0.054 1.00 25.35 C ATOM 556 C LEU A 39 -3.420 -34.086 1.423 1.00 43.22 C ATOM 557 O LEU A 39 -3.752 -35.266 1.540 1.00 62.23 O ATOM 558 CB LEU A 39 -4.815 -33.031 -0.365 1.00 12.51 C ATOM 559 CG LEU A 39 -5.020 -31.578 -0.796 1.00 13.21 C ATOM 560 CD1 LEU A 39 -4.775 -30.635 0.372 1.00 41.12 C ATOM 561 CD2 LEU A 39 -4.106 -31.234 -1.963 1.00 13.41 C ATOM 0 H LEU A 39 -3.430 -34.597 -1.676 1.00 75.42 H new ATOM 0 HA LEU A 39 -2.789 -32.508 0.125 1.00 25.35 H new ATOM 0 HB2 LEU A 39 -5.116 -33.679 -1.188 1.00 12.51 H new ATOM 0 HB3 LEU A 39 -5.487 -33.240 0.468 1.00 12.51 H new ATOM 0 HG LEU A 39 -6.053 -31.458 -1.122 1.00 13.21 H new ATOM 0 HD11 LEU A 39 -4.925 -29.606 0.046 1.00 41.12 H new ATOM 0 HD12 LEU A 39 -5.471 -30.866 1.178 1.00 41.12 H new ATOM 0 HD13 LEU A 39 -3.752 -30.757 0.730 1.00 41.12 H new ATOM 0 HD21 LEU A 39 -4.265 -30.196 -2.256 1.00 13.41 H new ATOM 0 HD22 LEU A 39 -3.067 -31.371 -1.664 1.00 13.41 H new ATOM 0 HD23 LEU A 39 -4.330 -31.888 -2.806 1.00 13.41 H new ATOM 573 N LEU A 40 -3.069 -33.328 2.456 1.00 40.01 N ATOM 574 CA LEU A 40 -3.053 -33.851 3.818 1.00 54.42 C ATOM 575 C LEU A 40 -4.364 -34.559 4.144 1.00 20.50 C ATOM 576 O LEU A 40 -4.369 -35.621 4.767 1.00 64.21 O ATOM 577 CB LEU A 40 -2.811 -32.718 4.817 1.00 45.01 C ATOM 578 CG LEU A 40 -2.486 -33.144 6.249 1.00 34.41 C ATOM 579 CD1 LEU A 40 -1.328 -34.130 6.263 1.00 34.14 C ATOM 580 CD2 LEU A 40 -2.166 -31.930 7.108 1.00 43.43 C ATOM 0 H LEU A 40 -2.792 -32.350 2.377 1.00 40.01 H new ATOM 0 HA LEU A 40 -2.241 -34.574 3.894 1.00 54.42 H new ATOM 0 HB2 LEU A 40 -1.990 -32.103 4.447 1.00 45.01 H new ATOM 0 HB3 LEU A 40 -3.698 -32.085 4.840 1.00 45.01 H new ATOM 0 HG LEU A 40 -3.362 -33.639 6.668 1.00 34.41 H new ATOM 0 HD11 LEU A 40 -1.111 -34.422 7.291 1.00 34.14 H new ATOM 0 HD12 LEU A 40 -1.595 -35.014 5.684 1.00 34.14 H new ATOM 0 HD13 LEU A 40 -0.446 -33.662 5.825 1.00 34.14 H new ATOM 0 HD21 LEU A 40 -1.937 -32.253 8.124 1.00 43.43 H new ATOM 0 HD22 LEU A 40 -1.306 -31.406 6.691 1.00 43.43 H new ATOM 0 HD23 LEU A 40 -3.025 -31.260 7.125 1.00 43.43 H new ATOM 592 N SER A 41 -5.474 -33.966 3.717 1.00 11.02 N ATOM 593 CA SER A 41 -6.791 -34.540 3.965 1.00 15.22 C ATOM 594 C SER A 41 -6.843 -35.996 3.514 1.00 32.44 C ATOM 595 O SER A 41 -7.513 -36.826 4.130 1.00 74.42 O ATOM 596 CB SER A 41 -7.868 -33.731 3.239 1.00 13.24 C ATOM 597 OG SER A 41 -9.116 -33.830 3.904 1.00 23.42 O ATOM 0 H SER A 41 -5.487 -33.088 3.198 1.00 11.02 H new ATOM 0 HA SER A 41 -6.980 -34.503 5.038 1.00 15.22 H new ATOM 0 HB2 SER A 41 -7.565 -32.686 3.182 1.00 13.24 H new ATOM 0 HB3 SER A 41 -7.969 -34.090 2.215 1.00 13.24 H new ATOM 0 HG SER A 41 -9.787 -33.303 3.421 1.00 23.42 H new ATOM 603 N THR A 42 -6.130 -36.301 2.434 1.00 12.24 N ATOM 604 CA THR A 42 -6.095 -37.656 1.899 1.00 44.21 C ATOM 605 C THR A 42 -5.268 -38.577 2.788 1.00 22.15 C ATOM 606 O THR A 42 -5.626 -39.735 3.004 1.00 53.13 O ATOM 607 CB THR A 42 -5.514 -37.681 0.472 1.00 22.15 C ATOM 608 OG1 THR A 42 -6.270 -36.814 -0.380 1.00 3.52 O ATOM 609 CG2 THR A 42 -5.528 -39.094 -0.092 1.00 43.55 C ATOM 0 H THR A 42 -5.569 -35.627 1.913 1.00 12.24 H new ATOM 0 HA THR A 42 -7.125 -38.012 1.871 1.00 44.21 H new ATOM 0 HB THR A 42 -4.482 -37.335 0.517 1.00 22.15 H new ATOM 0 HG1 THR A 42 -5.893 -36.834 -1.284 1.00 3.52 H new ATOM 0 HG21 THR A 42 -5.113 -39.088 -1.100 1.00 43.55 H new ATOM 0 HG22 THR A 42 -4.928 -39.745 0.543 1.00 43.55 H new ATOM 0 HG23 THR A 42 -6.553 -39.463 -0.124 1.00 43.55 H new ATOM 617 N VAL A 43 -4.159 -38.056 3.304 1.00 11.32 N ATOM 618 CA VAL A 43 -3.282 -38.831 4.173 1.00 63.33 C ATOM 619 C VAL A 43 -3.993 -39.224 5.463 1.00 4.30 C ATOM 620 O VAL A 43 -3.804 -40.326 5.979 1.00 12.00 O ATOM 621 CB VAL A 43 -2.002 -38.048 4.522 1.00 14.02 C ATOM 622 CG1 VAL A 43 -1.364 -38.604 5.785 1.00 24.55 C ATOM 623 CG2 VAL A 43 -1.022 -38.083 3.359 1.00 33.13 C ATOM 0 H VAL A 43 -3.847 -37.100 3.135 1.00 11.32 H new ATOM 0 HA VAL A 43 -3.009 -39.732 3.624 1.00 63.33 H new ATOM 0 HB VAL A 43 -2.272 -37.008 4.708 1.00 14.02 H new ATOM 0 HG11 VAL A 43 -0.461 -38.039 6.016 1.00 24.55 H new ATOM 0 HG12 VAL A 43 -2.066 -38.521 6.614 1.00 24.55 H new ATOM 0 HG13 VAL A 43 -1.106 -39.652 5.632 1.00 24.55 H new ATOM 0 HG21 VAL A 43 -0.124 -37.525 3.623 1.00 33.13 H new ATOM 0 HG22 VAL A 43 -0.755 -39.117 3.139 1.00 33.13 H new ATOM 0 HG23 VAL A 43 -1.484 -37.632 2.480 1.00 33.13 H new ATOM 633 N THR A 44 -4.812 -38.314 5.981 1.00 73.00 N ATOM 634 CA THR A 44 -5.552 -38.564 7.212 1.00 63.03 C ATOM 635 C THR A 44 -6.715 -39.519 6.970 1.00 62.31 C ATOM 636 O THR A 44 -7.119 -40.260 7.866 1.00 44.20 O ATOM 637 CB THR A 44 -6.094 -37.256 7.817 1.00 52.52 C ATOM 638 OG1 THR A 44 -7.120 -36.715 6.976 1.00 64.10 O ATOM 639 CG2 THR A 44 -4.979 -36.234 7.986 1.00 73.43 C ATOM 0 H THR A 44 -4.980 -37.397 5.567 1.00 73.00 H new ATOM 0 HA THR A 44 -4.853 -39.018 7.914 1.00 63.03 H new ATOM 0 HB THR A 44 -6.510 -37.482 8.799 1.00 52.52 H new ATOM 0 HG1 THR A 44 -6.934 -36.948 6.042 1.00 64.10 H new ATOM 0 HG21 THR A 44 -5.386 -35.319 8.415 1.00 73.43 H new ATOM 0 HG22 THR A 44 -4.214 -36.637 8.650 1.00 73.43 H new ATOM 0 HG23 THR A 44 -4.537 -36.014 7.014 1.00 73.43 H new ATOM 647 N ALA A 45 -7.249 -39.498 5.753 1.00 11.32 N ATOM 648 CA ALA A 45 -8.364 -40.364 5.393 1.00 34.42 C ATOM 649 C ALA A 45 -8.090 -41.809 5.799 1.00 54.34 C ATOM 650 O ALA A 45 -8.936 -42.462 6.410 1.00 4.51 O ATOM 651 CB ALA A 45 -8.640 -40.277 3.899 1.00 11.34 C ATOM 0 H ALA A 45 -6.927 -38.890 5.000 1.00 11.32 H new ATOM 0 HA ALA A 45 -9.246 -40.023 5.934 1.00 34.42 H new ATOM 0 HB1 ALA A 45 -9.475 -40.929 3.645 1.00 11.34 H new ATOM 0 HB2 ALA A 45 -8.888 -39.249 3.634 1.00 11.34 H new ATOM 0 HB3 ALA A 45 -7.754 -40.590 3.347 1.00 11.34 H new ATOM 657 N GLN A 46 -6.905 -42.301 5.453 1.00 10.31 N ATOM 658 CA GLN A 46 -6.522 -43.669 5.781 1.00 44.14 C ATOM 659 C GLN A 46 -5.531 -43.694 6.940 1.00 42.13 C ATOM 660 O GLN A 46 -5.538 -44.615 7.756 1.00 22.51 O ATOM 661 CB GLN A 46 -5.912 -44.356 4.558 1.00 63.52 C ATOM 662 CG GLN A 46 -6.505 -43.889 3.238 1.00 23.43 C ATOM 663 CD GLN A 46 -5.884 -44.583 2.042 1.00 72.14 C ATOM 664 OE1 GLN A 46 -6.588 -45.037 1.139 1.00 41.02 O ATOM 665 NE2 GLN A 46 -4.559 -44.669 2.028 1.00 12.30 N ATOM 0 H GLN A 46 -6.194 -41.773 4.946 1.00 10.31 H new ATOM 0 HA GLN A 46 -7.419 -44.209 6.083 1.00 44.14 H new ATOM 0 HB2 GLN A 46 -4.837 -44.175 4.548 1.00 63.52 H new ATOM 0 HB3 GLN A 46 -6.053 -45.433 4.649 1.00 63.52 H new ATOM 0 HG2 GLN A 46 -7.580 -44.072 3.242 1.00 23.43 H new ATOM 0 HG3 GLN A 46 -6.365 -42.812 3.142 1.00 23.43 H new ATOM 0 HE21 GLN A 46 -4.014 -44.279 2.797 1.00 12.30 H new ATOM 0 HE22 GLN A 46 -4.086 -45.125 1.248 1.00 12.30 H new ATOM 674 N PHE A 47 -4.679 -42.676 7.006 1.00 61.14 N ATOM 675 CA PHE A 47 -3.681 -42.582 8.064 1.00 5.03 C ATOM 676 C PHE A 47 -3.923 -41.351 8.932 1.00 5.42 C ATOM 677 O PHE A 47 -3.231 -40.338 8.824 1.00 52.44 O ATOM 678 CB PHE A 47 -2.274 -42.529 7.465 1.00 42.34 C ATOM 679 CG PHE A 47 -2.127 -43.338 6.208 1.00 61.11 C ATOM 680 CD1 PHE A 47 -2.554 -44.655 6.163 1.00 64.54 C ATOM 681 CD2 PHE A 47 -1.561 -42.782 5.072 1.00 55.41 C ATOM 682 CE1 PHE A 47 -2.420 -45.403 5.008 1.00 72.03 C ATOM 683 CE2 PHE A 47 -1.426 -43.524 3.914 1.00 1.01 C ATOM 684 CZ PHE A 47 -1.855 -44.837 3.882 1.00 4.42 C ATOM 0 H PHE A 47 -4.660 -41.905 6.339 1.00 61.14 H new ATOM 0 HA PHE A 47 -3.768 -43.470 8.691 1.00 5.03 H new ATOM 0 HB2 PHE A 47 -2.017 -41.491 7.252 1.00 42.34 H new ATOM 0 HB3 PHE A 47 -1.559 -42.889 8.205 1.00 42.34 H new ATOM 0 HD1 PHE A 47 -2.997 -45.103 7.040 1.00 64.54 H new ATOM 0 HD2 PHE A 47 -1.221 -41.757 5.092 1.00 55.41 H new ATOM 0 HE1 PHE A 47 -2.757 -46.429 4.986 1.00 72.03 H new ATOM 0 HE2 PHE A 47 -0.985 -43.078 3.035 1.00 1.01 H new ATOM 0 HZ PHE A 47 -1.749 -45.419 2.979 1.00 4.42 H new ATOM 694 N PRO A 48 -4.929 -41.438 9.815 1.00 64.00 N ATOM 695 CA PRO A 48 -5.286 -40.341 10.719 1.00 10.11 C ATOM 696 C PRO A 48 -4.231 -40.110 11.796 1.00 52.12 C ATOM 697 O PRO A 48 -3.806 -41.045 12.473 1.00 14.00 O ATOM 698 CB PRO A 48 -6.599 -40.814 11.349 1.00 4.30 C ATOM 699 CG PRO A 48 -6.547 -42.300 11.262 1.00 24.02 C ATOM 700 CD PRO A 48 -5.794 -42.615 9.999 1.00 53.01 C ATOM 0 HA PRO A 48 -5.368 -39.390 10.193 1.00 10.11 H new ATOM 0 HB2 PRO A 48 -6.684 -40.481 12.383 1.00 4.30 H new ATOM 0 HB3 PRO A 48 -7.461 -40.416 10.814 1.00 4.30 H new ATOM 0 HG2 PRO A 48 -6.045 -42.724 12.132 1.00 24.02 H new ATOM 0 HG3 PRO A 48 -7.551 -42.725 11.234 1.00 24.02 H new ATOM 0 HD2 PRO A 48 -5.211 -43.531 10.097 1.00 53.01 H new ATOM 0 HD3 PRO A 48 -6.468 -42.755 9.154 1.00 53.01 H new ATOM 708 N GLY A 49 -3.812 -38.857 11.949 1.00 75.22 N ATOM 709 CA GLY A 49 -2.811 -38.526 12.945 1.00 22.44 C ATOM 710 C GLY A 49 -1.402 -38.570 12.388 1.00 1.10 C ATOM 711 O GLY A 49 -0.515 -37.866 12.870 1.00 43.05 O ATOM 0 H GLY A 49 -4.149 -38.066 11.400 1.00 75.22 H new ATOM 0 HA2 GLY A 49 -3.011 -37.530 13.340 1.00 22.44 H new ATOM 0 HA3 GLY A 49 -2.890 -39.222 13.780 1.00 22.44 H new ATOM 715 N ALA A 50 -1.195 -39.400 11.371 1.00 21.10 N ATOM 716 CA ALA A 50 0.116 -39.532 10.748 1.00 70.44 C ATOM 717 C ALA A 50 0.675 -38.170 10.351 1.00 62.44 C ATOM 718 O ALA A 50 0.216 -37.557 9.386 1.00 35.34 O ATOM 719 CB ALA A 50 0.033 -40.445 9.533 1.00 21.43 C ATOM 0 H ALA A 50 -1.918 -39.991 10.961 1.00 21.10 H new ATOM 0 HA ALA A 50 0.794 -39.975 11.477 1.00 70.44 H new ATOM 0 HB1 ALA A 50 1.019 -40.535 9.077 1.00 21.43 H new ATOM 0 HB2 ALA A 50 -0.315 -41.431 9.842 1.00 21.43 H new ATOM 0 HB3 ALA A 50 -0.664 -40.024 8.809 1.00 21.43 H new ATOM 725 N CYS A 51 1.668 -37.703 11.099 1.00 14.34 N ATOM 726 CA CYS A 51 2.289 -36.411 10.826 1.00 34.41 C ATOM 727 C CYS A 51 3.227 -36.502 9.627 1.00 22.43 C ATOM 728 O CYS A 51 3.365 -35.551 8.860 1.00 54.32 O ATOM 729 CB CYS A 51 3.056 -35.921 12.054 1.00 25.24 C ATOM 730 SG CYS A 51 2.478 -34.335 12.702 1.00 33.55 S ATOM 0 H CYS A 51 2.061 -38.199 11.899 1.00 14.34 H new ATOM 0 HA CYS A 51 1.499 -35.697 10.593 1.00 34.41 H new ATOM 0 HB2 CYS A 51 2.979 -36.672 12.840 1.00 25.24 H new ATOM 0 HB3 CYS A 51 4.112 -35.834 11.798 1.00 25.24 H new ATOM 0 HG CYS A 51 3.187 -34.006 13.741 1.00 33.55 H new ATOM 736 N GLY A 52 3.873 -37.654 9.474 1.00 61.51 N ATOM 737 CA GLY A 52 4.792 -37.848 8.368 1.00 43.13 C ATOM 738 C GLY A 52 4.882 -39.298 7.935 1.00 4.05 C ATOM 739 O GLY A 52 4.699 -40.208 8.746 1.00 42.35 O ATOM 0 H GLY A 52 3.776 -38.456 10.096 1.00 61.51 H new ATOM 0 HA2 GLY A 52 4.472 -37.239 7.523 1.00 43.13 H new ATOM 0 HA3 GLY A 52 5.782 -37.496 8.657 1.00 43.13 H new ATOM 743 N LEU A 53 5.164 -39.516 6.656 1.00 55.34 N ATOM 744 CA LEU A 53 5.276 -40.866 6.116 1.00 71.41 C ATOM 745 C LEU A 53 6.700 -41.150 5.650 1.00 44.20 C ATOM 746 O LEU A 53 7.377 -40.269 5.120 1.00 45.12 O ATOM 747 CB LEU A 53 4.300 -41.055 4.953 1.00 32.13 C ATOM 748 CG LEU A 53 2.875 -40.549 5.184 1.00 45.01 C ATOM 749 CD1 LEU A 53 2.435 -40.827 6.612 1.00 33.55 C ATOM 750 CD2 LEU A 53 2.781 -39.062 4.875 1.00 4.21 C ATOM 0 H LEU A 53 5.319 -38.775 5.973 1.00 55.34 H new ATOM 0 HA LEU A 53 5.026 -41.569 6.910 1.00 71.41 H new ATOM 0 HB2 LEU A 53 4.707 -40.549 4.078 1.00 32.13 H new ATOM 0 HB3 LEU A 53 4.253 -42.117 4.713 1.00 32.13 H new ATOM 0 HG LEU A 53 2.206 -41.083 4.509 1.00 45.01 H new ATOM 0 HD11 LEU A 53 1.419 -40.460 6.758 1.00 33.55 H new ATOM 0 HD12 LEU A 53 2.463 -41.900 6.799 1.00 33.55 H new ATOM 0 HD13 LEU A 53 3.107 -40.320 7.305 1.00 33.55 H new ATOM 0 HD21 LEU A 53 1.760 -38.719 5.045 1.00 4.21 H new ATOM 0 HD22 LEU A 53 3.462 -38.512 5.525 1.00 4.21 H new ATOM 0 HD23 LEU A 53 3.054 -38.889 3.834 1.00 4.21 H new ATOM 762 N ARG A 54 7.148 -42.385 5.850 1.00 60.13 N ATOM 763 CA ARG A 54 8.492 -42.785 5.449 1.00 34.01 C ATOM 764 C ARG A 54 8.448 -43.671 4.207 1.00 13.33 C ATOM 765 O ARG A 54 7.388 -44.164 3.821 1.00 33.04 O ATOM 766 CB ARG A 54 9.188 -43.525 6.592 1.00 25.32 C ATOM 767 CG ARG A 54 10.640 -43.118 6.786 1.00 60.31 C ATOM 768 CD ARG A 54 10.977 -42.938 8.258 1.00 75.51 C ATOM 769 NE ARG A 54 10.882 -44.194 8.998 1.00 14.34 N ATOM 770 CZ ARG A 54 11.155 -44.306 10.293 1.00 4.44 C ATOM 771 NH1 ARG A 54 11.539 -43.243 10.987 1.00 13.05 N ATOM 772 NH2 ARG A 54 11.046 -45.482 10.897 1.00 75.33 N ATOM 0 H ARG A 54 6.600 -43.126 6.287 1.00 60.13 H new ATOM 0 HA ARG A 54 9.057 -41.884 5.211 1.00 34.01 H new ATOM 0 HB2 ARG A 54 8.642 -43.343 7.517 1.00 25.32 H new ATOM 0 HB3 ARG A 54 9.142 -44.597 6.401 1.00 25.32 H new ATOM 0 HG2 ARG A 54 11.292 -43.876 6.352 1.00 60.31 H new ATOM 0 HG3 ARG A 54 10.833 -42.188 6.251 1.00 60.31 H new ATOM 0 HD2 ARG A 54 11.986 -42.537 8.353 1.00 75.51 H new ATOM 0 HD3 ARG A 54 10.300 -42.206 8.698 1.00 75.51 H new ATOM 0 HE ARG A 54 10.590 -45.031 8.493 1.00 14.34 H new ATOM 0 HH11 ARG A 54 11.625 -42.337 10.526 1.00 13.05 H new ATOM 0 HH12 ARG A 54 11.748 -43.331 11.981 1.00 13.05 H new ATOM 0 HH21 ARG A 54 10.752 -46.302 10.367 1.00 75.33 H new ATOM 0 HH22 ARG A 54 11.256 -45.566 11.892 1.00 75.33 H new ATOM 786 N TYR A 55 9.605 -43.867 3.586 1.00 22.11 N ATOM 787 CA TYR A 55 9.699 -44.690 2.386 1.00 33.54 C ATOM 788 C TYR A 55 10.326 -46.045 2.703 1.00 53.12 C ATOM 789 O TYR A 55 11.386 -46.121 3.323 1.00 4.32 O ATOM 790 CB TYR A 55 10.520 -43.974 1.313 1.00 2.14 C ATOM 791 CG TYR A 55 9.726 -43.624 0.075 1.00 34.34 C ATOM 792 CD1 TYR A 55 9.570 -42.302 -0.323 1.00 75.43 C ATOM 793 CD2 TYR A 55 9.130 -44.615 -0.695 1.00 22.40 C ATOM 794 CE1 TYR A 55 8.844 -41.978 -1.453 1.00 71.02 C ATOM 795 CE2 TYR A 55 8.404 -44.300 -1.827 1.00 61.51 C ATOM 796 CZ TYR A 55 8.264 -42.981 -2.202 1.00 54.50 C ATOM 797 OH TYR A 55 7.540 -42.663 -3.328 1.00 52.44 O ATOM 0 H TYR A 55 10.492 -43.467 3.894 1.00 22.11 H new ATOM 0 HA TYR A 55 8.689 -44.856 2.010 1.00 33.54 H new ATOM 0 HB2 TYR A 55 10.938 -43.061 1.737 1.00 2.14 H new ATOM 0 HB3 TYR A 55 11.361 -44.607 1.028 1.00 2.14 H new ATOM 0 HD1 TYR A 55 10.024 -41.515 0.261 1.00 75.43 H new ATOM 0 HD2 TYR A 55 9.236 -45.649 -0.403 1.00 22.40 H new ATOM 0 HE1 TYR A 55 8.731 -40.945 -1.748 1.00 71.02 H new ATOM 0 HE2 TYR A 55 7.948 -45.083 -2.415 1.00 61.51 H new ATOM 0 HH TYR A 55 6.964 -43.418 -3.570 1.00 52.44 H new ATOM 807 N ARG A 56 9.662 -47.112 2.271 1.00 71.11 N ATOM 808 CA ARG A 56 10.152 -48.464 2.508 1.00 64.53 C ATOM 809 C ARG A 56 10.178 -49.268 1.211 1.00 61.30 C ATOM 810 O ARG A 56 9.159 -49.810 0.785 1.00 23.40 O ATOM 811 CB ARG A 56 9.277 -49.174 3.543 1.00 51.54 C ATOM 812 CG ARG A 56 9.447 -50.684 3.552 1.00 50.11 C ATOM 813 CD ARG A 56 10.910 -51.079 3.682 1.00 13.00 C ATOM 814 NE ARG A 56 11.088 -52.529 3.677 1.00 14.52 N ATOM 815 CZ ARG A 56 12.232 -53.129 3.984 1.00 71.54 C ATOM 816 NH1 ARG A 56 13.294 -52.410 4.318 1.00 51.51 N ATOM 817 NH2 ARG A 56 12.315 -54.454 3.956 1.00 4.55 N ATOM 0 H ARG A 56 8.783 -47.066 1.755 1.00 71.11 H new ATOM 0 HA ARG A 56 11.170 -48.392 2.892 1.00 64.53 H new ATOM 0 HB2 ARG A 56 9.512 -48.785 4.533 1.00 51.54 H new ATOM 0 HB3 ARG A 56 8.232 -48.936 3.347 1.00 51.54 H new ATOM 0 HG2 ARG A 56 8.879 -51.110 4.379 1.00 50.11 H new ATOM 0 HG3 ARG A 56 9.036 -51.103 2.634 1.00 50.11 H new ATOM 0 HD2 ARG A 56 11.478 -50.641 2.861 1.00 13.00 H new ATOM 0 HD3 ARG A 56 11.316 -50.667 4.606 1.00 13.00 H new ATOM 0 HE ARG A 56 10.290 -53.112 3.424 1.00 14.52 H new ATOM 0 HH11 ARG A 56 13.234 -51.392 4.340 1.00 51.51 H new ATOM 0 HH12 ARG A 56 14.171 -52.875 4.553 1.00 51.51 H new ATOM 0 HH21 ARG A 56 11.500 -55.011 3.699 1.00 4.55 H new ATOM 0 HH22 ARG A 56 13.194 -54.915 4.192 1.00 4.55 H new ATOM 831 N ASN A 57 11.350 -49.340 0.588 1.00 2.23 N ATOM 832 CA ASN A 57 11.508 -50.076 -0.660 1.00 65.45 C ATOM 833 C ASN A 57 12.347 -51.333 -0.448 1.00 44.13 C ATOM 834 O ASN A 57 13.542 -51.270 -0.157 1.00 0.10 O ATOM 835 CB ASN A 57 12.160 -49.188 -1.722 1.00 1.31 C ATOM 836 CG ASN A 57 11.189 -48.183 -2.311 1.00 35.22 C ATOM 837 OD1 ASN A 57 10.559 -47.413 -1.585 1.00 42.25 O ATOM 838 ND2 ASN A 57 11.062 -48.188 -3.633 1.00 0.43 N ATOM 0 H ASN A 57 12.204 -48.897 0.928 1.00 2.23 H new ATOM 0 HA ASN A 57 10.518 -50.375 -1.004 1.00 65.45 H new ATOM 0 HB2 ASN A 57 13.004 -48.658 -1.280 1.00 1.31 H new ATOM 0 HB3 ASN A 57 12.559 -49.814 -2.520 1.00 1.31 H new ATOM 0 HD21 ASN A 57 10.422 -47.536 -4.086 1.00 0.43 H new ATOM 0 HD22 ASN A 57 11.604 -48.844 -4.195 1.00 0.43 H new ATOM 962 N VAL A 66 9.042 -39.794 2.198 1.00 64.41 N ATOM 963 CA VAL A 66 8.030 -38.926 1.608 1.00 64.20 C ATOM 964 C VAL A 66 8.144 -37.505 2.147 1.00 14.24 C ATOM 965 O VAL A 66 8.053 -37.279 3.354 1.00 13.02 O ATOM 966 CB VAL A 66 6.610 -39.455 1.880 1.00 74.12 C ATOM 967 CG1 VAL A 66 5.567 -38.483 1.349 1.00 41.01 C ATOM 968 CG2 VAL A 66 6.428 -40.834 1.263 1.00 13.12 C ATOM 0 HA VAL A 66 8.206 -38.918 0.532 1.00 64.20 H new ATOM 0 HB VAL A 66 6.474 -39.543 2.958 1.00 74.12 H new ATOM 0 HG11 VAL A 66 4.570 -38.874 1.550 1.00 41.01 H new ATOM 0 HG12 VAL A 66 5.685 -37.518 1.842 1.00 41.01 H new ATOM 0 HG13 VAL A 66 5.698 -38.360 0.274 1.00 41.01 H new ATOM 0 HG21 VAL A 66 5.419 -41.193 1.465 1.00 13.12 H new ATOM 0 HG22 VAL A 66 6.583 -40.774 0.186 1.00 13.12 H new ATOM 0 HG23 VAL A 66 7.152 -41.525 1.696 1.00 13.12 H new ATOM 978 N ARG A 67 8.342 -36.549 1.245 1.00 20.51 N ATOM 979 CA ARG A 67 8.468 -35.149 1.630 1.00 24.14 C ATOM 980 C ARG A 67 7.116 -34.574 2.041 1.00 51.25 C ATOM 981 O ARG A 67 6.089 -34.882 1.434 1.00 14.44 O ATOM 982 CB ARG A 67 9.054 -34.332 0.477 1.00 12.44 C ATOM 983 CG ARG A 67 9.081 -32.836 0.744 1.00 43.50 C ATOM 984 CD ARG A 67 10.049 -32.487 1.864 1.00 13.12 C ATOM 985 NE ARG A 67 9.583 -31.351 2.656 1.00 61.50 N ATOM 986 CZ ARG A 67 10.377 -30.622 3.432 1.00 32.02 C ATOM 987 NH1 ARG A 67 11.669 -30.908 3.520 1.00 55.41 N ATOM 988 NH2 ARG A 67 9.879 -29.604 4.122 1.00 13.03 N ATOM 0 H ARG A 67 8.419 -36.719 0.242 1.00 20.51 H new ATOM 0 HA ARG A 67 9.142 -35.092 2.485 1.00 24.14 H new ATOM 0 HB2 ARG A 67 10.069 -34.676 0.278 1.00 12.44 H new ATOM 0 HB3 ARG A 67 8.471 -34.521 -0.424 1.00 12.44 H new ATOM 0 HG2 ARG A 67 9.369 -32.308 -0.165 1.00 43.50 H new ATOM 0 HG3 ARG A 67 8.080 -32.494 1.007 1.00 43.50 H new ATOM 0 HD2 ARG A 67 10.179 -33.353 2.513 1.00 13.12 H new ATOM 0 HD3 ARG A 67 11.026 -32.257 1.440 1.00 13.12 H new ATOM 0 HE ARG A 67 8.594 -31.104 2.610 1.00 61.50 H new ATOM 0 HH11 ARG A 67 12.055 -31.690 2.991 1.00 55.41 H new ATOM 0 HH12 ARG A 67 12.276 -30.346 4.117 1.00 55.41 H new ATOM 0 HH21 ARG A 67 8.886 -29.381 4.057 1.00 13.03 H new ATOM 0 HH22 ARG A 67 10.489 -29.045 4.718 1.00 13.03 H new ATOM 1002 N LEU A 68 7.123 -33.738 3.073 1.00 50.00 N ATOM 1003 CA LEU A 68 5.897 -33.120 3.565 1.00 12.51 C ATOM 1004 C LEU A 68 6.066 -31.610 3.705 1.00 63.14 C ATOM 1005 O LEU A 68 6.926 -31.137 4.448 1.00 64.42 O ATOM 1006 CB LEU A 68 5.501 -33.727 4.912 1.00 2.53 C ATOM 1007 CG LEU A 68 4.289 -33.099 5.601 1.00 3.55 C ATOM 1008 CD1 LEU A 68 4.706 -31.877 6.406 1.00 61.02 C ATOM 1009 CD2 LEU A 68 3.226 -32.728 4.578 1.00 42.13 C ATOM 0 H LEU A 68 7.964 -33.472 3.585 1.00 50.00 H new ATOM 0 HA LEU A 68 5.106 -33.313 2.840 1.00 12.51 H new ATOM 0 HB2 LEU A 68 5.301 -34.788 4.765 1.00 2.53 H new ATOM 0 HB3 LEU A 68 6.355 -33.654 5.586 1.00 2.53 H new ATOM 0 HG LEU A 68 3.865 -33.833 6.286 1.00 3.55 H new ATOM 0 HD11 LEU A 68 3.830 -31.443 6.889 1.00 61.02 H new ATOM 0 HD12 LEU A 68 5.431 -32.171 7.165 1.00 61.02 H new ATOM 0 HD13 LEU A 68 5.156 -31.140 5.741 1.00 61.02 H new ATOM 0 HD21 LEU A 68 2.371 -32.283 5.087 1.00 42.13 H new ATOM 0 HD22 LEU A 68 3.639 -32.012 3.868 1.00 42.13 H new ATOM 0 HD23 LEU A 68 2.905 -33.623 4.046 1.00 42.13 H new ATOM 1021 N VAL A 69 5.239 -30.858 2.986 1.00 15.13 N ATOM 1022 CA VAL A 69 5.294 -29.402 3.032 1.00 2.43 C ATOM 1023 C VAL A 69 3.894 -28.799 3.056 1.00 42.42 C ATOM 1024 O VAL A 69 3.094 -29.027 2.149 1.00 25.41 O ATOM 1025 CB VAL A 69 6.067 -28.831 1.828 1.00 31.21 C ATOM 1026 CG1 VAL A 69 5.530 -29.408 0.527 1.00 22.42 C ATOM 1027 CG2 VAL A 69 5.991 -27.312 1.818 1.00 1.13 C ATOM 0 H VAL A 69 4.523 -31.233 2.364 1.00 15.13 H new ATOM 0 HA VAL A 69 5.817 -29.134 3.950 1.00 2.43 H new ATOM 0 HB VAL A 69 7.114 -29.119 1.921 1.00 31.21 H new ATOM 0 HG11 VAL A 69 6.088 -28.993 -0.313 1.00 22.42 H new ATOM 0 HG12 VAL A 69 5.641 -30.492 0.537 1.00 22.42 H new ATOM 0 HG13 VAL A 69 4.475 -29.152 0.423 1.00 22.42 H new ATOM 0 HG21 VAL A 69 6.542 -26.926 0.961 1.00 1.13 H new ATOM 0 HG22 VAL A 69 4.949 -27.000 1.749 1.00 1.13 H new ATOM 0 HG23 VAL A 69 6.427 -26.920 2.737 1.00 1.13 H new ATOM 1037 N GLU A 70 3.606 -28.027 4.099 1.00 54.31 N ATOM 1038 CA GLU A 70 2.301 -27.391 4.240 1.00 1.21 C ATOM 1039 C GLU A 70 1.193 -28.436 4.330 1.00 21.24 C ATOM 1040 O GLU A 70 0.049 -28.178 3.958 1.00 64.33 O ATOM 1041 CB GLU A 70 2.036 -26.452 3.061 1.00 5.23 C ATOM 1042 CG GLU A 70 3.135 -25.425 2.842 1.00 30.15 C ATOM 1043 CD GLU A 70 3.078 -24.287 3.843 1.00 31.32 C ATOM 1044 OE1 GLU A 70 2.634 -23.184 3.461 1.00 22.04 O ATOM 1045 OE2 GLU A 70 3.477 -24.500 5.007 1.00 13.43 O ATOM 0 H GLU A 70 4.258 -27.827 4.858 1.00 54.31 H new ATOM 0 HA GLU A 70 2.306 -26.811 5.163 1.00 1.21 H new ATOM 0 HB2 GLU A 70 1.919 -27.045 2.154 1.00 5.23 H new ATOM 0 HB3 GLU A 70 1.092 -25.932 3.226 1.00 5.23 H new ATOM 0 HG2 GLU A 70 4.105 -25.916 2.911 1.00 30.15 H new ATOM 0 HG3 GLU A 70 3.054 -25.021 1.833 1.00 30.15 H new ATOM 1052 N GLY A 71 1.542 -29.619 4.828 1.00 2.21 N ATOM 1053 CA GLY A 71 0.567 -30.686 4.958 1.00 64.00 C ATOM 1054 C GLY A 71 0.494 -31.558 3.720 1.00 13.31 C ATOM 1055 O GLY A 71 0.127 -32.731 3.800 1.00 43.41 O ATOM 0 H GLY A 71 2.482 -29.857 5.144 1.00 2.21 H new ATOM 0 HA2 GLY A 71 0.821 -31.304 5.819 1.00 64.00 H new ATOM 0 HA3 GLY A 71 -0.415 -30.255 5.154 1.00 64.00 H new ATOM 1059 N ILE A 72 0.841 -30.984 2.573 1.00 73.01 N ATOM 1060 CA ILE A 72 0.811 -31.717 1.313 1.00 4.13 C ATOM 1061 C ILE A 72 2.034 -32.617 1.173 1.00 61.25 C ATOM 1062 O ILE A 72 3.170 -32.142 1.159 1.00 64.03 O ATOM 1063 CB ILE A 72 0.750 -30.761 0.107 1.00 30.12 C ATOM 1064 CG1 ILE A 72 -0.497 -29.878 0.191 1.00 22.24 C ATOM 1065 CG2 ILE A 72 0.761 -31.549 -1.194 1.00 74.21 C ATOM 1066 CD1 ILE A 72 -0.186 -28.401 0.289 1.00 64.10 C ATOM 0 H ILE A 72 1.146 -30.014 2.490 1.00 73.01 H new ATOM 0 HA ILE A 72 -0.090 -32.331 1.325 1.00 4.13 H new ATOM 0 HB ILE A 72 1.630 -30.118 0.127 1.00 30.12 H new ATOM 0 HG12 ILE A 72 -1.116 -30.053 -0.689 1.00 22.24 H new ATOM 0 HG13 ILE A 72 -1.085 -30.176 1.059 1.00 22.24 H new ATOM 0 HG21 ILE A 72 0.717 -30.860 -2.037 1.00 74.21 H new ATOM 0 HG22 ILE A 72 1.676 -32.139 -1.254 1.00 74.21 H new ATOM 0 HG23 ILE A 72 -0.102 -32.214 -1.224 1.00 74.21 H new ATOM 0 HD11 ILE A 72 -1.117 -27.836 0.345 1.00 64.10 H new ATOM 0 HD12 ILE A 72 0.407 -28.213 1.184 1.00 64.10 H new ATOM 0 HD13 ILE A 72 0.376 -28.088 -0.591 1.00 64.10 H new ATOM 1078 N LEU A 73 1.794 -33.919 1.066 1.00 32.44 N ATOM 1079 CA LEU A 73 2.876 -34.888 0.924 1.00 15.12 C ATOM 1080 C LEU A 73 3.416 -34.895 -0.502 1.00 72.32 C ATOM 1081 O LEU A 73 2.759 -35.381 -1.424 1.00 30.14 O ATOM 1082 CB LEU A 73 2.387 -36.287 1.304 1.00 1.21 C ATOM 1083 CG LEU A 73 2.216 -36.555 2.800 1.00 41.03 C ATOM 1084 CD1 LEU A 73 3.519 -36.299 3.540 1.00 3.54 C ATOM 1085 CD2 LEU A 73 1.098 -35.696 3.371 1.00 13.31 C ATOM 0 H LEU A 73 0.860 -34.329 1.075 1.00 32.44 H new ATOM 0 HA LEU A 73 3.683 -34.597 1.597 1.00 15.12 H new ATOM 0 HB2 LEU A 73 1.430 -36.462 0.812 1.00 1.21 H new ATOM 0 HB3 LEU A 73 3.090 -37.017 0.902 1.00 1.21 H new ATOM 0 HG LEU A 73 1.946 -37.603 2.934 1.00 41.03 H new ATOM 0 HD11 LEU A 73 3.378 -36.495 4.603 1.00 3.54 H new ATOM 0 HD12 LEU A 73 4.295 -36.958 3.149 1.00 3.54 H new ATOM 0 HD13 LEU A 73 3.820 -35.261 3.399 1.00 3.54 H new ATOM 0 HD21 LEU A 73 0.990 -35.900 4.436 1.00 13.31 H new ATOM 0 HD22 LEU A 73 1.338 -34.643 3.225 1.00 13.31 H new ATOM 0 HD23 LEU A 73 0.163 -35.929 2.861 1.00 13.31 H new ATOM 1097 N HIS A 74 4.618 -34.355 -0.677 1.00 72.31 N ATOM 1098 CA HIS A 74 5.248 -34.302 -1.991 1.00 62.33 C ATOM 1099 C HIS A 74 5.863 -35.651 -2.354 1.00 10.22 C ATOM 1100 O HIS A 74 6.309 -36.395 -1.481 1.00 73.22 O ATOM 1101 CB HIS A 74 6.322 -33.214 -2.022 1.00 22.43 C ATOM 1102 CG HIS A 74 6.207 -32.292 -3.196 1.00 3.10 C ATOM 1103 ND1 HIS A 74 6.239 -32.730 -4.503 1.00 50.01 N ATOM 1104 CD2 HIS A 74 6.058 -30.948 -3.255 1.00 4.13 C ATOM 1105 CE1 HIS A 74 6.116 -31.695 -5.315 1.00 63.10 C ATOM 1106 NE2 HIS A 74 6.005 -30.602 -4.582 1.00 54.35 N ATOM 0 H HIS A 74 5.175 -33.948 0.075 1.00 72.31 H new ATOM 0 HA HIS A 74 4.479 -34.064 -2.726 1.00 62.33 H new ATOM 0 HB2 HIS A 74 6.262 -32.629 -1.104 1.00 22.43 H new ATOM 0 HB3 HIS A 74 7.305 -33.685 -2.036 1.00 22.43 H new ATOM 0 HD2 HIS A 74 5.993 -30.273 -2.414 1.00 4.13 H new ATOM 0 HE1 HIS A 74 6.108 -31.736 -6.394 1.00 63.10 H new ATOM 0 HE2 HIS A 74 5.897 -29.654 -4.944 1.00 54.35 H new ATOM 1114 N ALA A 75 5.882 -35.958 -3.647 1.00 24.54 N ATOM 1115 CA ALA A 75 6.443 -37.216 -4.124 1.00 62.31 C ATOM 1116 C ALA A 75 7.881 -37.032 -4.596 1.00 45.11 C ATOM 1117 O ALA A 75 8.304 -35.935 -4.964 1.00 30.44 O ATOM 1118 CB ALA A 75 5.586 -37.784 -5.246 1.00 23.22 C ATOM 0 H ALA A 75 5.516 -35.353 -4.382 1.00 24.54 H new ATOM 0 HA ALA A 75 6.449 -37.921 -3.293 1.00 62.31 H new ATOM 0 HB1 ALA A 75 6.017 -38.723 -5.593 1.00 23.22 H new ATOM 0 HB2 ALA A 75 4.576 -37.962 -4.878 1.00 23.22 H new ATOM 0 HB3 ALA A 75 5.551 -37.074 -6.072 1.00 23.22 H new ATOM 1124 N PRO A 76 8.654 -38.129 -4.586 1.00 55.33 N ATOM 1125 CA PRO A 76 10.057 -38.113 -5.010 1.00 53.14 C ATOM 1126 C PRO A 76 10.206 -37.902 -6.513 1.00 74.23 C ATOM 1127 O PRO A 76 9.225 -37.651 -7.215 1.00 24.43 O ATOM 1128 CB PRO A 76 10.563 -39.501 -4.612 1.00 62.43 C ATOM 1129 CG PRO A 76 9.345 -40.360 -4.599 1.00 45.51 C ATOM 1130 CD PRO A 76 8.216 -39.469 -4.161 1.00 0.22 C ATOM 0 HA PRO A 76 10.612 -37.294 -4.552 1.00 53.14 H new ATOM 0 HB2 PRO A 76 11.301 -39.872 -5.323 1.00 62.43 H new ATOM 0 HB3 PRO A 76 11.044 -39.481 -3.634 1.00 62.43 H new ATOM 0 HG2 PRO A 76 9.152 -40.778 -5.587 1.00 45.51 H new ATOM 0 HG3 PRO A 76 9.467 -41.200 -3.915 1.00 45.51 H new ATOM 0 HD2 PRO A 76 7.275 -39.752 -4.632 1.00 0.22 H new ATOM 0 HD3 PRO A 76 8.060 -39.518 -3.083 1.00 0.22 H new ATOM 1138 N ASP A 77 11.437 -38.006 -7.001 1.00 73.13 N ATOM 1139 CA ASP A 77 11.714 -37.828 -8.422 1.00 74.41 C ATOM 1140 C ASP A 77 11.343 -39.082 -9.209 1.00 0.22 C ATOM 1141 O ASP A 77 11.461 -39.115 -10.433 1.00 70.42 O ATOM 1142 CB ASP A 77 13.190 -37.494 -8.638 1.00 3.22 C ATOM 1143 CG ASP A 77 13.505 -36.042 -8.336 1.00 0.11 C ATOM 1144 OD1 ASP A 77 14.142 -35.383 -9.185 1.00 20.51 O ATOM 1145 OD2 ASP A 77 13.114 -35.564 -7.251 1.00 14.41 O ATOM 0 H ASP A 77 12.259 -38.213 -6.434 1.00 73.13 H new ATOM 0 HA ASP A 77 11.106 -36.999 -8.784 1.00 74.41 H new ATOM 0 HB2 ASP A 77 13.801 -38.135 -8.003 1.00 3.22 H new ATOM 0 HB3 ASP A 77 13.462 -37.715 -9.670 1.00 3.22 H new ATOM 1150 N ALA A 78 10.896 -40.111 -8.496 1.00 54.34 N ATOM 1151 CA ALA A 78 10.507 -41.366 -9.128 1.00 1.31 C ATOM 1152 C ALA A 78 8.996 -41.561 -9.077 1.00 54.11 C ATOM 1153 O ALA A 78 8.420 -42.248 -9.920 1.00 11.30 O ATOM 1154 CB ALA A 78 11.215 -42.535 -8.459 1.00 0.52 C ATOM 0 H ALA A 78 10.794 -40.100 -7.481 1.00 54.34 H new ATOM 0 HA ALA A 78 10.806 -41.325 -10.175 1.00 1.31 H new ATOM 0 HB1 ALA A 78 10.915 -43.466 -8.941 1.00 0.52 H new ATOM 0 HB2 ALA A 78 12.294 -42.409 -8.553 1.00 0.52 H new ATOM 0 HB3 ALA A 78 10.944 -42.569 -7.404 1.00 0.52 H new ATOM 1160 N GLY A 79 8.358 -40.952 -8.082 1.00 31.44 N ATOM 1161 CA GLY A 79 6.919 -41.073 -7.939 1.00 53.22 C ATOM 1162 C GLY A 79 6.520 -41.779 -6.659 1.00 32.04 C ATOM 1163 O GLY A 79 7.375 -42.160 -5.860 1.00 4.54 O ATOM 0 H GLY A 79 8.812 -40.377 -7.372 1.00 31.44 H new ATOM 0 HA2 GLY A 79 6.471 -40.080 -7.957 1.00 53.22 H new ATOM 0 HA3 GLY A 79 6.517 -41.620 -8.792 1.00 53.22 H new ATOM 1167 N TRP A 80 5.218 -41.953 -6.462 1.00 60.10 N ATOM 1168 CA TRP A 80 4.708 -42.617 -5.268 1.00 14.12 C ATOM 1169 C TRP A 80 5.050 -44.103 -5.283 1.00 14.32 C ATOM 1170 O TRP A 80 5.716 -44.605 -4.379 1.00 33.13 O ATOM 1171 CB TRP A 80 3.193 -42.431 -5.164 1.00 1.44 C ATOM 1172 CG TRP A 80 2.788 -41.023 -4.848 1.00 2.53 C ATOM 1173 CD1 TRP A 80 2.023 -40.197 -5.621 1.00 14.15 C ATOM 1174 CD2 TRP A 80 3.130 -40.275 -3.675 1.00 73.31 C ATOM 1175 NE1 TRP A 80 1.868 -38.981 -4.999 1.00 74.20 N ATOM 1176 CE2 TRP A 80 2.536 -39.004 -3.804 1.00 23.22 C ATOM 1177 CE3 TRP A 80 3.877 -40.557 -2.528 1.00 51.33 C ATOM 1178 CZ2 TRP A 80 2.670 -38.019 -2.829 1.00 54.22 C ATOM 1179 CZ3 TRP A 80 4.008 -39.578 -1.562 1.00 45.52 C ATOM 1180 CH2 TRP A 80 3.407 -38.322 -1.717 1.00 12.52 C ATOM 0 H TRP A 80 4.497 -41.644 -7.113 1.00 60.10 H new ATOM 0 HA TRP A 80 5.184 -42.163 -4.399 1.00 14.12 H new ATOM 0 HB2 TRP A 80 2.732 -42.732 -6.105 1.00 1.44 H new ATOM 0 HB3 TRP A 80 2.805 -43.095 -4.392 1.00 1.44 H new ATOM 0 HD1 TRP A 80 1.602 -40.460 -6.580 1.00 14.15 H new ATOM 0 HE1 TRP A 80 1.341 -38.190 -5.368 1.00 74.20 H new ATOM 0 HE3 TRP A 80 4.343 -41.523 -2.399 1.00 51.33 H new ATOM 0 HZ2 TRP A 80 2.208 -37.050 -2.947 1.00 54.22 H new ATOM 0 HZ3 TRP A 80 4.584 -39.785 -0.672 1.00 45.52 H new ATOM 0 HH2 TRP A 80 3.528 -37.578 -0.943 1.00 12.52 H new ATOM 1191 N GLY A 81 4.589 -44.801 -6.316 1.00 63.52 N ATOM 1192 CA GLY A 81 4.857 -46.223 -6.429 1.00 23.34 C ATOM 1193 C GLY A 81 3.877 -47.063 -5.634 1.00 54.31 C ATOM 1194 O GLY A 81 2.826 -46.575 -5.219 1.00 61.32 O ATOM 0 H GLY A 81 4.035 -44.407 -7.077 1.00 63.52 H new ATOM 0 HA2 GLY A 81 4.814 -46.515 -7.478 1.00 23.34 H new ATOM 0 HA3 GLY A 81 5.870 -46.427 -6.083 1.00 23.34 H new ATOM 1198 N ASN A 82 4.220 -48.329 -5.423 1.00 74.41 N ATOM 1199 CA ASN A 82 3.360 -49.239 -4.675 1.00 20.42 C ATOM 1200 C ASN A 82 4.136 -49.921 -3.552 1.00 1.33 C ATOM 1201 O ASN A 82 3.877 -51.077 -3.216 1.00 62.31 O ATOM 1202 CB ASN A 82 2.762 -50.293 -5.609 1.00 21.30 C ATOM 1203 CG ASN A 82 2.482 -49.745 -6.995 1.00 33.11 C ATOM 1204 OD1 ASN A 82 1.386 -49.007 -7.128 1.00 14.51 O flip ATOM 1205 ND2 ASN A 82 3.242 -49.983 -7.934 1.00 51.04 N flip ATOM 0 H ASN A 82 5.087 -48.748 -5.759 1.00 74.41 H new ATOM 0 HA ASN A 82 2.553 -48.655 -4.233 1.00 20.42 H new ATOM 0 HB2 ASN A 82 3.448 -51.137 -5.687 1.00 21.30 H new ATOM 0 HB3 ASN A 82 1.836 -50.673 -5.178 1.00 21.30 H new ATOM 0 HD21 ASN A 82 4.073 -50.555 -7.785 1.00 51.04 H new ATOM 0 HD22 ASN A 82 3.041 -49.608 -8.861 1.00 51.04 H new ATOM 1212 N LEU A 83 5.088 -49.196 -2.974 1.00 31.30 N ATOM 1213 CA LEU A 83 5.902 -49.730 -1.887 1.00 42.24 C ATOM 1214 C LEU A 83 5.241 -49.477 -0.536 1.00 74.15 C ATOM 1215 O LEU A 83 4.128 -48.955 -0.466 1.00 42.42 O ATOM 1216 CB LEU A 83 7.296 -49.100 -1.911 1.00 51.25 C ATOM 1217 CG LEU A 83 7.345 -47.586 -2.119 1.00 54.32 C ATOM 1218 CD1 LEU A 83 7.257 -47.247 -3.599 1.00 52.21 C ATOM 1219 CD2 LEU A 83 6.224 -46.905 -1.347 1.00 32.21 C ATOM 0 H LEU A 83 5.315 -48.238 -3.240 1.00 31.30 H new ATOM 0 HA LEU A 83 5.993 -50.807 -2.030 1.00 42.24 H new ATOM 0 HB2 LEU A 83 7.795 -49.334 -0.970 1.00 51.25 H new ATOM 0 HB3 LEU A 83 7.874 -49.574 -2.704 1.00 51.25 H new ATOM 0 HG LEU A 83 8.298 -47.217 -1.739 1.00 54.32 H new ATOM 0 HD11 LEU A 83 7.293 -46.165 -3.727 1.00 52.21 H new ATOM 0 HD12 LEU A 83 8.094 -47.703 -4.127 1.00 52.21 H new ATOM 0 HD13 LEU A 83 6.320 -47.629 -4.005 1.00 52.21 H new ATOM 0 HD21 LEU A 83 6.274 -45.828 -1.507 1.00 32.21 H new ATOM 0 HD22 LEU A 83 5.262 -47.279 -1.697 1.00 32.21 H new ATOM 0 HD23 LEU A 83 6.332 -47.120 -0.284 1.00 32.21 H new ATOM 1231 N VAL A 84 5.934 -49.850 0.535 1.00 54.30 N ATOM 1232 CA VAL A 84 5.415 -49.661 1.885 1.00 42.55 C ATOM 1233 C VAL A 84 5.893 -48.339 2.476 1.00 32.35 C ATOM 1234 O VAL A 84 6.887 -47.769 2.027 1.00 41.11 O ATOM 1235 CB VAL A 84 5.841 -50.811 2.816 1.00 74.33 C ATOM 1236 CG1 VAL A 84 5.018 -50.795 4.095 1.00 70.20 C ATOM 1237 CG2 VAL A 84 5.708 -52.149 2.104 1.00 41.04 C ATOM 0 H VAL A 84 6.856 -50.285 0.494 1.00 54.30 H new ATOM 0 HA VAL A 84 4.328 -49.650 1.808 1.00 42.55 H new ATOM 0 HB VAL A 84 6.888 -50.670 3.084 1.00 74.33 H new ATOM 0 HG11 VAL A 84 5.333 -51.615 4.741 1.00 70.20 H new ATOM 0 HG12 VAL A 84 5.168 -49.847 4.612 1.00 70.20 H new ATOM 0 HG13 VAL A 84 3.962 -50.911 3.850 1.00 70.20 H new ATOM 0 HG21 VAL A 84 6.013 -52.951 2.776 1.00 41.04 H new ATOM 0 HG22 VAL A 84 4.671 -52.301 1.805 1.00 41.04 H new ATOM 0 HG23 VAL A 84 6.345 -52.155 1.219 1.00 41.04 H new ATOM 1247 N TYR A 85 5.179 -47.858 3.488 1.00 74.13 N ATOM 1248 CA TYR A 85 5.528 -46.602 4.141 1.00 61.30 C ATOM 1249 C TYR A 85 5.457 -46.740 5.659 1.00 43.52 C ATOM 1250 O TYR A 85 4.626 -47.477 6.189 1.00 1.32 O ATOM 1251 CB TYR A 85 4.595 -45.484 3.675 1.00 51.42 C ATOM 1252 CG TYR A 85 3.458 -45.205 4.632 1.00 5.43 C ATOM 1253 CD1 TYR A 85 2.200 -45.756 4.426 1.00 14.43 C ATOM 1254 CD2 TYR A 85 3.643 -44.390 5.742 1.00 1.42 C ATOM 1255 CE1 TYR A 85 1.158 -45.503 5.298 1.00 30.01 C ATOM 1256 CE2 TYR A 85 2.608 -44.133 6.620 1.00 52.20 C ATOM 1257 CZ TYR A 85 1.367 -44.692 6.394 1.00 42.44 C ATOM 1258 OH TYR A 85 0.333 -44.437 7.265 1.00 71.02 O ATOM 0 H TYR A 85 4.355 -48.319 3.874 1.00 74.13 H new ATOM 0 HA TYR A 85 6.552 -46.350 3.864 1.00 61.30 H new ATOM 0 HB2 TYR A 85 5.175 -44.572 3.538 1.00 51.42 H new ATOM 0 HB3 TYR A 85 4.183 -45.749 2.701 1.00 51.42 H new ATOM 0 HD1 TYR A 85 2.033 -46.393 3.570 1.00 14.43 H new ATOM 0 HD2 TYR A 85 4.613 -43.950 5.921 1.00 1.42 H new ATOM 0 HE1 TYR A 85 0.185 -45.938 5.122 1.00 30.01 H new ATOM 0 HE2 TYR A 85 2.769 -43.498 7.479 1.00 52.20 H new ATOM 0 HH TYR A 85 -0.522 -44.538 6.797 1.00 71.02 H new ATOM 1268 N VAL A 86 6.336 -46.023 6.353 1.00 52.01 N ATOM 1269 CA VAL A 86 6.373 -46.062 7.810 1.00 63.01 C ATOM 1270 C VAL A 86 5.872 -44.752 8.408 1.00 73.42 C ATOM 1271 O VAL A 86 6.439 -43.688 8.162 1.00 12.31 O ATOM 1272 CB VAL A 86 7.798 -46.338 8.327 1.00 14.24 C ATOM 1273 CG1 VAL A 86 7.821 -46.347 9.848 1.00 13.13 C ATOM 1274 CG2 VAL A 86 8.321 -47.653 7.770 1.00 2.21 C ATOM 0 H VAL A 86 7.031 -45.409 5.930 1.00 52.01 H new ATOM 0 HA VAL A 86 5.717 -46.874 8.122 1.00 63.01 H new ATOM 0 HB VAL A 86 8.453 -45.538 7.982 1.00 14.24 H new ATOM 0 HG11 VAL A 86 8.835 -46.543 10.195 1.00 13.13 H new ATOM 0 HG12 VAL A 86 7.490 -45.378 10.223 1.00 13.13 H new ATOM 0 HG13 VAL A 86 7.154 -47.126 10.217 1.00 13.13 H new ATOM 0 HG21 VAL A 86 9.329 -47.832 8.145 1.00 2.21 H new ATOM 0 HG22 VAL A 86 7.667 -48.467 8.083 1.00 2.21 H new ATOM 0 HG23 VAL A 86 8.343 -47.604 6.681 1.00 2.21 H new ATOM 1284 N VAL A 87 4.804 -44.838 9.195 1.00 23.34 N ATOM 1285 CA VAL A 87 4.226 -43.660 9.831 1.00 63.13 C ATOM 1286 C VAL A 87 5.240 -42.972 10.737 1.00 2.44 C ATOM 1287 O VAL A 87 6.207 -43.587 11.185 1.00 72.34 O ATOM 1288 CB VAL A 87 2.978 -44.024 10.657 1.00 4.53 C ATOM 1289 CG1 VAL A 87 1.798 -44.314 9.743 1.00 40.11 C ATOM 1290 CG2 VAL A 87 3.267 -45.211 11.563 1.00 70.54 C ATOM 0 H VAL A 87 4.322 -45.711 9.407 1.00 23.34 H new ATOM 0 HA VAL A 87 3.937 -42.978 9.032 1.00 63.13 H new ATOM 0 HB VAL A 87 2.718 -43.172 11.285 1.00 4.53 H new ATOM 0 HG11 VAL A 87 0.926 -44.569 10.345 1.00 40.11 H new ATOM 0 HG12 VAL A 87 1.578 -43.432 9.141 1.00 40.11 H new ATOM 0 HG13 VAL A 87 2.043 -45.149 9.087 1.00 40.11 H new ATOM 0 HG21 VAL A 87 2.374 -45.455 12.139 1.00 70.54 H new ATOM 0 HG22 VAL A 87 3.553 -46.070 10.957 1.00 70.54 H new ATOM 0 HG23 VAL A 87 4.081 -44.960 12.243 1.00 70.54 H new ATOM 1300 N ASN A 88 5.012 -41.690 11.005 1.00 11.11 N ATOM 1301 CA ASN A 88 5.906 -40.916 11.859 1.00 31.42 C ATOM 1302 C ASN A 88 5.126 -39.891 12.676 1.00 52.43 C ATOM 1303 O ASN A 88 4.353 -39.104 12.128 1.00 3.52 O ATOM 1304 CB ASN A 88 6.968 -40.211 11.014 1.00 5.22 C ATOM 1305 CG ASN A 88 8.223 -39.898 11.806 1.00 1.35 C ATOM 1306 OD1 ASN A 88 8.526 -40.561 12.798 1.00 20.03 O ATOM 1307 ND2 ASN A 88 8.960 -38.882 11.371 1.00 75.10 N ATOM 0 H ASN A 88 4.216 -41.165 10.643 1.00 11.11 H new ATOM 0 HA ASN A 88 6.397 -41.604 12.547 1.00 31.42 H new ATOM 0 HB2 ASN A 88 7.227 -40.840 10.162 1.00 5.22 H new ATOM 0 HB3 ASN A 88 6.554 -39.286 10.613 1.00 5.22 H new ATOM 0 HD21 ASN A 88 9.815 -38.624 11.864 1.00 75.10 H new ATOM 0 HD22 ASN A 88 8.671 -38.360 10.544 1.00 75.10 H new