USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 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= 0.527 K(o=0.53,f=-2.5!) USER MOD Single : A 25 GLN : amide:sc= -0.523 X(o=-0.52,f=-0.068) USER MOD Single : A 26 HIS : no HE2:sc= -0.299 K(o=-0.3,f=-1.5) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -0.219 X(o=-0.22,f=-0.059) USER MOD Single : A 47 SER OG : rot 180:sc= 0.00562 USER MOD Single : A 51 CYS SG : rot 68:sc= 0.636 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -174:sc= 1.2 (180deg=0.999) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 7.399 27.678 -18.105 1.00 10.03 N ATOM 187 CA ALA A 15 8.845 27.574 -18.184 1.00 40.42 C ATOM 188 C ALA A 15 9.369 26.418 -17.335 1.00 10.11 C ATOM 189 O ALA A 15 8.618 25.782 -16.592 1.00 53.33 O ATOM 190 CB ALA A 15 9.491 28.884 -17.762 1.00 42.14 C ATOM 0 HA ALA A 15 9.111 27.368 -19.221 1.00 40.42 H new ATOM 0 HB1 ALA A 15 10.575 28.792 -17.826 1.00 42.14 H new ATOM 0 HB2 ALA A 15 9.155 29.684 -18.421 1.00 42.14 H new ATOM 0 HB3 ALA A 15 9.206 29.116 -16.736 1.00 42.14 H new ATOM 196 N PHE A 16 10.660 26.166 -17.446 1.00 2.14 N ATOM 197 CA PHE A 16 11.298 25.039 -16.780 1.00 60.34 C ATOM 198 C PHE A 16 12.717 25.415 -16.370 1.00 23.33 C ATOM 199 O PHE A 16 13.376 26.188 -17.057 1.00 2.33 O ATOM 200 CB PHE A 16 11.312 23.825 -17.723 1.00 41.43 C ATOM 201 CG PHE A 16 11.424 24.213 -19.171 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.566 24.826 -19.642 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.375 23.988 -20.051 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.665 25.211 -20.957 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.471 24.366 -21.374 1.00 23.23 C ATOM 206 CZ PHE A 16 11.618 24.984 -21.828 1.00 4.31 C ATOM 0 H PHE A 16 11.299 26.736 -18.000 1.00 2.14 H new ATOM 0 HA PHE A 16 10.736 24.781 -15.883 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.147 23.176 -17.460 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.400 23.246 -17.576 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.392 25.005 -18.970 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.473 23.512 -19.696 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.565 25.693 -21.311 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.651 24.179 -22.052 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.697 25.289 -22.861 1.00 4.31 H new ATOM 216 N PHE A 17 13.169 24.889 -15.249 1.00 3.34 N ATOM 217 CA PHE A 17 14.510 25.163 -14.763 1.00 51.42 C ATOM 218 C PHE A 17 15.365 23.908 -14.803 1.00 72.30 C ATOM 219 O PHE A 17 14.845 22.788 -14.813 1.00 3.33 O ATOM 220 CB PHE A 17 14.460 25.690 -13.324 1.00 31.34 C ATOM 221 CG PHE A 17 14.439 27.188 -13.202 1.00 30.40 C ATOM 222 CD1 PHE A 17 13.470 27.948 -13.831 1.00 64.43 C ATOM 223 CD2 PHE A 17 15.397 27.834 -12.443 1.00 72.20 C ATOM 224 CE1 PHE A 17 13.460 29.326 -13.707 1.00 12.45 C ATOM 225 CE2 PHE A 17 15.393 29.209 -12.312 1.00 73.11 C ATOM 226 CZ PHE A 17 14.423 29.957 -12.945 1.00 52.41 C ATOM 0 H PHE A 17 12.625 24.265 -14.653 1.00 3.34 H new ATOM 0 HA PHE A 17 14.952 25.918 -15.413 1.00 51.42 H new ATOM 0 HB2 PHE A 17 13.573 25.287 -12.835 1.00 31.34 H new ATOM 0 HB3 PHE A 17 15.325 25.307 -12.782 1.00 31.34 H new ATOM 0 HD1 PHE A 17 12.712 27.460 -14.426 1.00 64.43 H new ATOM 0 HD2 PHE A 17 16.160 27.255 -11.945 1.00 72.20 H new ATOM 0 HE1 PHE A 17 12.699 29.908 -14.206 1.00 12.45 H new ATOM 0 HE2 PHE A 17 16.149 29.698 -11.715 1.00 73.11 H new ATOM 0 HZ PHE A 17 14.417 31.032 -12.845 1.00 52.41 H new ATOM 236 N VAL A 18 16.675 24.097 -14.821 1.00 4.01 N ATOM 237 CA VAL A 18 17.595 22.979 -14.741 1.00 72.22 C ATOM 238 C VAL A 18 17.903 22.699 -13.276 1.00 33.02 C ATOM 239 O VAL A 18 18.746 23.362 -12.662 1.00 72.11 O ATOM 240 CB VAL A 18 18.908 23.259 -15.503 1.00 32.12 C ATOM 241 CG1 VAL A 18 19.779 22.013 -15.554 1.00 55.43 C ATOM 242 CG2 VAL A 18 18.617 23.772 -16.905 1.00 12.33 C ATOM 0 H VAL A 18 17.122 25.011 -14.890 1.00 4.01 H new ATOM 0 HA VAL A 18 17.124 22.113 -15.206 1.00 72.22 H new ATOM 0 HB VAL A 18 19.455 24.033 -14.964 1.00 32.12 H new ATOM 0 HG11 VAL A 18 20.699 22.234 -16.096 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.022 21.697 -14.539 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.241 21.214 -16.064 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.556 23.963 -17.425 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.044 23.025 -17.454 1.00 12.33 H new ATOM 0 HG23 VAL A 18 18.042 24.696 -16.842 1.00 12.33 H new ATOM 252 N LEU A 19 17.199 21.730 -12.713 1.00 51.11 N ATOM 253 CA LEU A 19 17.308 21.432 -11.298 1.00 23.23 C ATOM 254 C LEU A 19 18.043 20.117 -11.082 1.00 33.24 C ATOM 255 O LEU A 19 17.821 19.143 -11.799 1.00 54.22 O ATOM 256 CB LEU A 19 15.911 21.371 -10.672 1.00 53.14 C ATOM 257 CG LEU A 19 15.864 21.317 -9.143 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.456 22.583 -8.545 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.435 21.116 -8.658 1.00 25.42 C ATOM 0 H LEU A 19 16.543 21.135 -13.219 1.00 51.11 H new ATOM 0 HA LEU A 19 17.880 22.225 -10.815 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.348 22.244 -11.003 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.397 20.493 -11.063 1.00 53.14 H new ATOM 0 HG LEU A 19 16.462 20.468 -8.812 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.414 22.526 -7.457 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.494 22.685 -8.863 1.00 73.41 H new ATOM 0 HD13 LEU A 19 15.886 23.447 -8.885 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.422 21.080 -7.569 1.00 25.42 H new ATOM 0 HD22 LEU A 19 13.814 21.944 -9.001 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.044 20.180 -9.056 1.00 25.42 H new ATOM 271 N VAL A 20 18.937 20.109 -10.112 1.00 54.31 N ATOM 272 CA VAL A 20 19.671 18.912 -9.743 1.00 1.04 C ATOM 273 C VAL A 20 19.634 18.751 -8.227 1.00 52.45 C ATOM 274 O VAL A 20 19.608 19.741 -7.499 1.00 22.12 O ATOM 275 CB VAL A 20 21.140 18.980 -10.239 1.00 31.22 C ATOM 276 CG1 VAL A 20 21.939 17.770 -9.786 1.00 65.21 C ATOM 277 CG2 VAL A 20 21.186 19.098 -11.754 1.00 44.44 C ATOM 0 H VAL A 20 19.175 20.931 -9.557 1.00 54.31 H new ATOM 0 HA VAL A 20 19.201 18.051 -10.218 1.00 1.04 H new ATOM 0 HB VAL A 20 21.594 19.867 -9.798 1.00 31.22 H new ATOM 0 HG11 VAL A 20 22.963 17.852 -10.152 1.00 65.21 H new ATOM 0 HG12 VAL A 20 21.945 17.725 -8.697 1.00 65.21 H new ATOM 0 HG13 VAL A 20 21.483 16.863 -10.184 1.00 65.21 H new ATOM 0 HG21 VAL A 20 22.224 19.144 -12.084 1.00 44.44 H new ATOM 0 HG22 VAL A 20 20.701 18.230 -12.201 1.00 44.44 H new ATOM 0 HG23 VAL A 20 20.666 20.004 -12.064 1.00 44.44 H new ATOM 287 N ASN A 21 19.595 17.518 -7.755 1.00 13.51 N ATOM 288 CA ASN A 21 19.584 17.262 -6.326 1.00 61.42 C ATOM 289 C ASN A 21 20.851 16.510 -5.941 1.00 15.32 C ATOM 290 O ASN A 21 21.769 16.384 -6.752 1.00 60.15 O ATOM 291 CB ASN A 21 18.341 16.461 -5.928 1.00 40.23 C ATOM 292 CG ASN A 21 17.832 16.848 -4.552 1.00 14.14 C ATOM 293 OD1 ASN A 21 17.945 17.999 -4.140 1.00 1.33 O ATOM 294 ND2 ASN A 21 17.289 15.890 -3.821 1.00 30.15 N ATOM 0 H ASN A 21 19.570 16.681 -8.338 1.00 13.51 H new ATOM 0 HA ASN A 21 19.552 18.212 -5.793 1.00 61.42 H new ATOM 0 HB2 ASN A 21 17.554 16.623 -6.665 1.00 40.23 H new ATOM 0 HB3 ASN A 21 18.576 15.397 -5.942 1.00 40.23 H new ATOM 0 HD21 ASN A 21 16.948 16.096 -2.882 1.00 30.15 H new ATOM 0 HD22 ASN A 21 17.211 14.945 -4.196 1.00 30.15 H new ATOM 301 N ASP A 22 20.918 16.006 -4.720 1.00 31.34 N ATOM 302 CA ASP A 22 22.109 15.294 -4.281 1.00 71.21 C ATOM 303 C ASP A 22 22.131 13.868 -4.827 1.00 5.13 C ATOM 304 O ASP A 22 23.164 13.399 -5.305 1.00 75.41 O ATOM 305 CB ASP A 22 22.212 15.276 -2.758 1.00 63.32 C ATOM 306 CG ASP A 22 23.510 14.646 -2.286 1.00 13.22 C ATOM 307 OD1 ASP A 22 24.577 15.287 -2.427 1.00 22.11 O ATOM 308 OD2 ASP A 22 23.471 13.510 -1.773 1.00 4.44 O ATOM 0 H ASP A 22 20.175 16.074 -4.024 1.00 31.34 H new ATOM 0 HA ASP A 22 22.972 15.829 -4.678 1.00 71.21 H new ATOM 0 HB2 ASP A 22 22.144 16.295 -2.377 1.00 63.32 H new ATOM 0 HB3 ASP A 22 21.369 14.724 -2.344 1.00 63.32 H new ATOM 313 N GLU A 23 20.992 13.184 -4.774 1.00 75.54 N ATOM 314 CA GLU A 23 20.919 11.807 -5.259 1.00 32.45 C ATOM 315 C GLU A 23 20.251 11.745 -6.630 1.00 53.52 C ATOM 316 O GLU A 23 20.222 10.695 -7.274 1.00 4.33 O ATOM 317 CB GLU A 23 20.172 10.905 -4.263 1.00 55.34 C ATOM 318 CG GLU A 23 18.676 11.178 -4.143 1.00 3.05 C ATOM 319 CD GLU A 23 18.365 12.573 -3.648 1.00 72.14 C ATOM 320 OE1 GLU A 23 18.535 12.835 -2.440 1.00 41.22 O ATOM 321 OE2 GLU A 23 17.967 13.418 -4.476 1.00 42.25 O ATOM 0 H GLU A 23 20.116 13.554 -4.405 1.00 75.54 H new ATOM 0 HA GLU A 23 21.941 11.439 -5.354 1.00 32.45 H new ATOM 0 HB2 GLU A 23 20.314 9.866 -4.560 1.00 55.34 H new ATOM 0 HB3 GLU A 23 20.627 11.020 -3.279 1.00 55.34 H new ATOM 0 HG2 GLU A 23 18.207 11.031 -5.116 1.00 3.05 H new ATOM 0 HG3 GLU A 23 18.233 10.450 -3.463 1.00 3.05 H new ATOM 328 N ASP A 24 19.729 12.878 -7.080 1.00 13.53 N ATOM 329 CA ASP A 24 19.169 12.977 -8.422 1.00 20.35 C ATOM 330 C ASP A 24 20.050 13.896 -9.247 1.00 53.33 C ATOM 331 O ASP A 24 20.330 15.019 -8.836 1.00 63.23 O ATOM 332 CB ASP A 24 17.737 13.514 -8.387 1.00 43.45 C ATOM 333 CG ASP A 24 17.042 13.379 -9.729 1.00 72.21 C ATOM 334 OD1 ASP A 24 17.550 13.924 -10.729 1.00 52.14 O ATOM 335 OD2 ASP A 24 15.985 12.711 -9.788 1.00 61.12 O ATOM 0 H ASP A 24 19.681 13.740 -6.537 1.00 13.53 H new ATOM 0 HA ASP A 24 19.137 11.983 -8.869 1.00 20.35 H new ATOM 0 HB2 ASP A 24 17.167 12.976 -7.629 1.00 43.45 H new ATOM 0 HB3 ASP A 24 17.751 14.563 -8.091 1.00 43.45 H new ATOM 340 N GLN A 25 20.491 13.428 -10.402 1.00 74.12 N ATOM 341 CA GLN A 25 21.509 14.145 -11.159 1.00 5.14 C ATOM 342 C GLN A 25 20.934 14.890 -12.359 1.00 61.33 C ATOM 343 O GLN A 25 21.682 15.478 -13.137 1.00 2.43 O ATOM 344 CB GLN A 25 22.606 13.176 -11.597 1.00 50.45 C ATOM 345 CG GLN A 25 23.345 12.542 -10.427 1.00 62.10 C ATOM 346 CD GLN A 25 24.111 13.554 -9.594 1.00 4.10 C ATOM 347 OE1 GLN A 25 25.290 13.812 -9.839 1.00 73.34 O ATOM 348 NE2 GLN A 25 23.447 14.141 -8.610 1.00 42.45 N ATOM 0 H GLN A 25 20.166 12.564 -10.835 1.00 74.12 H new ATOM 0 HA GLN A 25 21.934 14.903 -10.501 1.00 5.14 H new ATOM 0 HB2 GLN A 25 22.165 12.390 -12.209 1.00 50.45 H new ATOM 0 HB3 GLN A 25 23.321 13.706 -12.226 1.00 50.45 H new ATOM 0 HG2 GLN A 25 22.629 12.022 -9.790 1.00 62.10 H new ATOM 0 HG3 GLN A 25 24.039 11.791 -10.806 1.00 62.10 H new ATOM 0 HE21 GLN A 25 22.471 13.900 -8.439 1.00 42.45 H new ATOM 0 HE22 GLN A 25 23.912 14.834 -8.023 1.00 42.45 H new ATOM 357 N HIS A 26 19.614 14.870 -12.517 1.00 20.14 N ATOM 358 CA HIS A 26 18.973 15.651 -13.574 1.00 44.33 C ATOM 359 C HIS A 26 17.471 15.757 -13.352 1.00 25.54 C ATOM 360 O HIS A 26 16.785 14.754 -13.186 1.00 2.13 O ATOM 361 CB HIS A 26 19.263 15.061 -14.970 1.00 1.43 C ATOM 362 CG HIS A 26 18.956 13.596 -15.129 1.00 15.33 C ATOM 363 ND1 HIS A 26 17.677 13.083 -15.178 1.00 25.13 N ATOM 364 CD2 HIS A 26 19.783 12.536 -15.287 1.00 31.34 C ATOM 365 CE1 HIS A 26 17.735 11.779 -15.359 1.00 13.51 C ATOM 366 NE2 HIS A 26 19.000 11.416 -15.433 1.00 71.22 N ATOM 0 H HIS A 26 18.973 14.330 -11.936 1.00 20.14 H new ATOM 0 HA HIS A 26 19.400 16.653 -13.531 1.00 44.33 H new ATOM 0 HB2 HIS A 26 18.686 15.618 -15.708 1.00 1.43 H new ATOM 0 HB3 HIS A 26 20.316 15.221 -15.202 1.00 1.43 H new ATOM 0 HD1 HIS A 26 16.820 13.628 -15.088 1.00 25.13 H new ATOM 0 HD2 HIS A 26 20.863 12.565 -15.297 1.00 31.34 H new ATOM 0 HE1 HIS A 26 16.885 11.116 -15.434 1.00 13.51 H new ATOM 375 N SER A 27 16.963 16.976 -13.370 1.00 70.05 N ATOM 376 CA SER A 27 15.538 17.210 -13.223 1.00 44.25 C ATOM 377 C SER A 27 15.124 18.472 -13.969 1.00 53.24 C ATOM 378 O SER A 27 15.454 19.583 -13.560 1.00 54.43 O ATOM 379 CB SER A 27 15.162 17.339 -11.740 1.00 40.02 C ATOM 380 OG SER A 27 15.447 16.147 -11.025 1.00 42.35 O ATOM 0 H SER A 27 17.519 17.823 -13.486 1.00 70.05 H new ATOM 0 HA SER A 27 15.010 16.357 -13.649 1.00 44.25 H new ATOM 0 HB2 SER A 27 15.709 18.170 -11.296 1.00 40.02 H new ATOM 0 HB3 SER A 27 14.101 17.572 -11.652 1.00 40.02 H new ATOM 0 HG SER A 27 15.198 16.262 -10.084 1.00 42.35 H new ATOM 386 N LEU A 28 14.437 18.298 -15.087 1.00 62.10 N ATOM 387 CA LEU A 28 13.829 19.425 -15.771 1.00 50.32 C ATOM 388 C LEU A 28 12.540 19.778 -15.050 1.00 31.11 C ATOM 389 O LEU A 28 11.511 19.130 -15.236 1.00 61.20 O ATOM 390 CB LEU A 28 13.572 19.116 -17.255 1.00 53.12 C ATOM 391 CG LEU A 28 14.734 19.442 -18.207 1.00 43.24 C ATOM 392 CD1 LEU A 28 15.053 20.927 -18.159 1.00 11.32 C ATOM 393 CD2 LEU A 28 15.968 18.627 -17.857 1.00 22.11 C ATOM 0 H LEU A 28 14.288 17.394 -15.536 1.00 62.10 H new ATOM 0 HA LEU A 28 14.511 20.275 -15.749 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.331 18.057 -17.352 1.00 53.12 H new ATOM 0 HB3 LEU A 28 12.693 19.674 -17.578 1.00 53.12 H new ATOM 0 HG LEU A 28 14.428 19.179 -19.220 1.00 43.24 H new ATOM 0 HD11 LEU A 28 15.878 21.144 -18.838 1.00 11.32 H new ATOM 0 HD12 LEU A 28 14.175 21.498 -18.461 1.00 11.32 H new ATOM 0 HD13 LEU A 28 15.336 21.206 -17.144 1.00 11.32 H new ATOM 0 HD21 LEU A 28 16.776 18.876 -18.545 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.277 18.855 -16.837 1.00 22.11 H new ATOM 0 HD23 LEU A 28 15.737 17.565 -17.938 1.00 22.11 H new ATOM 405 N TRP A 29 12.625 20.784 -14.199 1.00 50.34 N ATOM 406 CA TRP A 29 11.554 21.106 -13.274 1.00 20.41 C ATOM 407 C TRP A 29 10.841 22.379 -13.705 1.00 32.24 C ATOM 408 O TRP A 29 11.452 23.445 -13.772 1.00 74.10 O ATOM 409 CB TRP A 29 12.138 21.262 -11.863 1.00 43.11 C ATOM 410 CG TRP A 29 11.127 21.622 -10.811 1.00 62.11 C ATOM 411 CD1 TRP A 29 11.022 22.815 -10.158 1.00 23.24 C ATOM 412 CD2 TRP A 29 10.090 20.784 -10.287 1.00 74.32 C ATOM 413 NE1 TRP A 29 9.979 22.772 -9.264 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.391 21.537 -9.323 1.00 25.15 C ATOM 415 CE3 TRP A 29 9.682 19.470 -10.539 1.00 12.00 C ATOM 416 CZ2 TRP A 29 8.310 21.020 -8.615 1.00 50.34 C ATOM 417 CZ3 TRP A 29 8.608 18.958 -9.834 1.00 73.52 C ATOM 418 CH2 TRP A 29 7.933 19.733 -8.881 1.00 70.13 C ATOM 0 H TRP A 29 13.436 21.399 -14.130 1.00 50.34 H new ATOM 0 HA TRP A 29 10.822 20.299 -13.272 1.00 20.41 H new ATOM 0 HB2 TRP A 29 12.624 20.329 -11.579 1.00 43.11 H new ATOM 0 HB3 TRP A 29 12.911 22.030 -11.885 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.664 23.668 -10.320 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.690 23.537 -8.655 1.00 60.32 H new ATOM 0 HE3 TRP A 29 10.197 18.866 -11.271 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 7.787 21.615 -7.881 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 8.284 17.945 -10.021 1.00 73.52 H new ATOM 0 HH2 TRP A 29 7.098 19.305 -8.346 1.00 70.13 H new ATOM 429 N PRO A 30 9.545 22.272 -14.026 1.00 72.53 N ATOM 430 CA PRO A 30 8.739 23.411 -14.465 1.00 63.44 C ATOM 431 C PRO A 30 8.574 24.460 -13.373 1.00 0.24 C ATOM 432 O PRO A 30 8.589 24.145 -12.182 1.00 73.54 O ATOM 433 CB PRO A 30 7.378 22.790 -14.814 1.00 4.34 C ATOM 434 CG PRO A 30 7.633 21.325 -14.936 1.00 3.34 C ATOM 435 CD PRO A 30 8.760 21.030 -13.992 1.00 51.14 C ATOM 0 HA PRO A 30 9.207 23.933 -15.299 1.00 63.44 H new ATOM 0 HB2 PRO A 30 6.641 22.998 -14.039 1.00 4.34 H new ATOM 0 HB3 PRO A 30 6.986 23.200 -15.745 1.00 4.34 H new ATOM 0 HG2 PRO A 30 6.744 20.750 -14.677 1.00 3.34 H new ATOM 0 HG3 PRO A 30 7.899 21.058 -15.959 1.00 3.34 H new ATOM 0 HD2 PRO A 30 8.399 20.807 -12.988 1.00 51.14 H new ATOM 0 HD3 PRO A 30 9.347 20.171 -14.318 1.00 51.14 H new ATOM 443 N VAL A 31 8.422 25.708 -13.787 1.00 5.34 N ATOM 444 CA VAL A 31 8.222 26.806 -12.853 1.00 31.12 C ATOM 445 C VAL A 31 6.794 26.807 -12.319 1.00 22.24 C ATOM 446 O VAL A 31 6.053 25.844 -12.533 1.00 72.24 O ATOM 447 CB VAL A 31 8.529 28.168 -13.510 1.00 4.33 C ATOM 448 CG1 VAL A 31 9.997 28.260 -13.890 1.00 70.22 C ATOM 449 CG2 VAL A 31 7.648 28.394 -14.728 1.00 74.32 C ATOM 0 H VAL A 31 8.433 25.987 -14.768 1.00 5.34 H new ATOM 0 HA VAL A 31 8.915 26.657 -12.025 1.00 31.12 H new ATOM 0 HB VAL A 31 8.311 28.950 -12.783 1.00 4.33 H new ATOM 0 HG11 VAL A 31 10.193 29.228 -14.352 1.00 70.22 H new ATOM 0 HG12 VAL A 31 10.612 28.153 -12.996 1.00 70.22 H new ATOM 0 HG13 VAL A 31 10.241 27.465 -14.595 1.00 70.22 H new ATOM 0 HG21 VAL A 31 7.884 29.361 -15.173 1.00 74.32 H new ATOM 0 HG22 VAL A 31 7.827 27.605 -15.458 1.00 74.32 H new ATOM 0 HG23 VAL A 31 6.600 28.379 -14.427 1.00 74.32 H new ATOM 459 N PHE A 32 6.423 27.885 -11.620 1.00 43.21 N ATOM 460 CA PHE A 32 5.089 28.035 -11.030 1.00 54.23 C ATOM 461 C PHE A 32 4.930 27.143 -9.792 1.00 21.23 C ATOM 462 O PHE A 32 4.504 27.610 -8.733 1.00 40.43 O ATOM 463 CB PHE A 32 3.999 27.733 -12.074 1.00 43.03 C ATOM 464 CG PHE A 32 2.596 27.954 -11.591 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.012 29.205 -11.683 1.00 4.02 C ATOM 466 CD2 PHE A 32 1.855 26.908 -11.062 1.00 61.21 C ATOM 467 CE1 PHE A 32 0.716 29.411 -11.253 1.00 34.13 C ATOM 468 CE2 PHE A 32 0.561 27.109 -10.628 1.00 63.22 C ATOM 469 CZ PHE A 32 -0.010 28.362 -10.725 1.00 44.13 C ATOM 0 H PHE A 32 7.040 28.679 -11.447 1.00 43.21 H new ATOM 0 HA PHE A 32 4.974 29.070 -10.708 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.170 28.358 -12.951 1.00 43.03 H new ATOM 0 HB3 PHE A 32 4.100 26.697 -12.396 1.00 43.03 H new ATOM 0 HD1 PHE A 32 2.576 30.029 -12.095 1.00 4.02 H new ATOM 0 HD2 PHE A 32 2.296 25.925 -10.989 1.00 61.21 H new ATOM 0 HE1 PHE A 32 0.271 30.392 -11.330 1.00 34.13 H new ATOM 0 HE2 PHE A 32 -0.004 26.288 -10.213 1.00 63.22 H new ATOM 0 HZ PHE A 32 -1.024 28.522 -10.388 1.00 44.13 H new ATOM 479 N ALA A 33 5.287 25.869 -9.926 1.00 62.53 N ATOM 480 CA ALA A 33 5.209 24.921 -8.822 1.00 73.21 C ATOM 481 C ALA A 33 6.280 25.208 -7.772 1.00 14.11 C ATOM 482 O ALA A 33 7.325 25.790 -8.077 1.00 13.22 O ATOM 483 CB ALA A 33 5.340 23.494 -9.341 1.00 74.20 C ATOM 0 H ALA A 33 5.636 25.468 -10.797 1.00 62.53 H new ATOM 0 HA ALA A 33 4.235 25.034 -8.346 1.00 73.21 H new ATOM 0 HB1 ALA A 33 5.280 22.796 -8.506 1.00 74.20 H new ATOM 0 HB2 ALA A 33 4.534 23.287 -10.045 1.00 74.20 H new ATOM 0 HB3 ALA A 33 6.300 23.376 -9.844 1.00 74.20 H new ATOM 489 N ASP A 34 6.017 24.808 -6.536 1.00 73.54 N ATOM 490 CA ASP A 34 6.940 25.060 -5.431 1.00 12.01 C ATOM 491 C ASP A 34 8.069 24.031 -5.414 1.00 25.54 C ATOM 492 O ASP A 34 7.860 22.858 -5.725 1.00 43.40 O ATOM 493 CB ASP A 34 6.192 25.061 -4.093 1.00 72.34 C ATOM 494 CG ASP A 34 7.087 25.402 -2.916 1.00 35.13 C ATOM 495 OD1 ASP A 34 7.994 26.248 -3.076 1.00 44.20 O ATOM 496 OD2 ASP A 34 6.875 24.841 -1.821 1.00 51.51 O ATOM 0 H ASP A 34 5.170 24.306 -6.270 1.00 73.54 H new ATOM 0 HA ASP A 34 7.383 26.045 -5.580 1.00 12.01 H new ATOM 0 HB2 ASP A 34 5.374 25.779 -4.141 1.00 72.34 H new ATOM 0 HB3 ASP A 34 5.746 24.080 -3.931 1.00 72.34 H new ATOM 501 N ILE A 35 9.263 24.486 -5.056 1.00 23.41 N ATOM 502 CA ILE A 35 10.454 23.642 -5.056 1.00 54.34 C ATOM 503 C ILE A 35 10.743 23.134 -3.640 1.00 65.45 C ATOM 504 O ILE A 35 10.550 23.872 -2.669 1.00 14.24 O ATOM 505 CB ILE A 35 11.680 24.432 -5.590 1.00 10.14 C ATOM 506 CG1 ILE A 35 11.362 25.036 -6.960 1.00 72.42 C ATOM 507 CG2 ILE A 35 12.914 23.545 -5.681 1.00 64.03 C ATOM 508 CD1 ILE A 35 12.479 25.884 -7.532 1.00 60.24 C ATOM 0 H ILE A 35 9.434 25.446 -4.758 1.00 23.41 H new ATOM 0 HA ILE A 35 10.271 22.790 -5.711 1.00 54.34 H new ATOM 0 HB ILE A 35 11.895 25.235 -4.885 1.00 10.14 H new ATOM 0 HG12 ILE A 35 11.137 24.230 -7.658 1.00 72.42 H new ATOM 0 HG13 ILE A 35 10.462 25.646 -6.877 1.00 72.42 H new ATOM 0 HG21 ILE A 35 13.754 24.128 -6.058 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.157 23.157 -4.692 1.00 64.03 H new ATOM 0 HG23 ILE A 35 12.716 22.714 -6.358 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.177 26.276 -8.503 1.00 60.24 H new ATOM 0 HD12 ILE A 35 12.690 26.713 -6.856 1.00 60.24 H new ATOM 0 HD13 ILE A 35 13.375 25.275 -7.649 1.00 60.24 H new ATOM 520 N PRO A 36 11.171 21.860 -3.497 1.00 20.01 N ATOM 521 CA PRO A 36 11.566 21.277 -2.199 1.00 12.02 C ATOM 522 C PRO A 36 12.770 21.986 -1.562 1.00 43.41 C ATOM 523 O PRO A 36 13.085 23.126 -1.899 1.00 52.44 O ATOM 524 CB PRO A 36 11.936 19.829 -2.550 1.00 34.45 C ATOM 525 CG PRO A 36 12.203 19.841 -4.013 1.00 42.11 C ATOM 526 CD PRO A 36 11.273 20.870 -4.585 1.00 44.21 C ATOM 0 HA PRO A 36 10.764 21.369 -1.466 1.00 12.02 H new ATOM 0 HB2 PRO A 36 12.813 19.500 -1.992 1.00 34.45 H new ATOM 0 HB3 PRO A 36 11.125 19.144 -2.303 1.00 34.45 H new ATOM 0 HG2 PRO A 36 13.243 20.095 -4.220 1.00 42.11 H new ATOM 0 HG3 PRO A 36 12.021 18.860 -4.453 1.00 42.11 H new ATOM 0 HD2 PRO A 36 11.672 21.312 -5.498 1.00 44.21 H new ATOM 0 HD3 PRO A 36 10.302 20.443 -4.835 1.00 44.21 H new ATOM 534 N ALA A 37 13.443 21.308 -0.636 1.00 32.34 N ATOM 535 CA ALA A 37 14.566 21.904 0.074 1.00 62.32 C ATOM 536 C ALA A 37 15.854 21.128 -0.180 1.00 3.44 C ATOM 537 O ALA A 37 15.831 19.910 -0.379 1.00 34.45 O ATOM 538 CB ALA A 37 14.273 21.969 1.565 1.00 21.30 C ATOM 0 H ALA A 37 13.230 20.349 -0.362 1.00 32.34 H new ATOM 0 HA ALA A 37 14.704 22.917 -0.304 1.00 62.32 H new ATOM 0 HB1 ALA A 37 15.121 22.417 2.083 1.00 21.30 H new ATOM 0 HB2 ALA A 37 13.383 22.575 1.735 1.00 21.30 H new ATOM 0 HB3 ALA A 37 14.105 20.962 1.947 1.00 21.30 H new ATOM 544 N GLY A 38 16.975 21.841 -0.179 1.00 61.52 N ATOM 545 CA GLY A 38 18.265 21.202 -0.367 1.00 71.31 C ATOM 546 C GLY A 38 18.589 20.970 -1.830 1.00 52.02 C ATOM 547 O GLY A 38 19.295 20.021 -2.171 1.00 65.45 O ATOM 0 H GLY A 38 17.014 22.852 -0.051 1.00 61.52 H new ATOM 0 HA2 GLY A 38 19.042 21.821 0.080 1.00 71.31 H new ATOM 0 HA3 GLY A 38 18.275 20.248 0.160 1.00 71.31 H new ATOM 551 N TRP A 39 18.069 21.840 -2.684 1.00 1.04 N ATOM 552 CA TRP A 39 18.198 21.692 -4.131 1.00 71.10 C ATOM 553 C TRP A 39 19.482 22.322 -4.663 1.00 53.52 C ATOM 554 O TRP A 39 20.234 22.964 -3.926 1.00 43.22 O ATOM 555 CB TRP A 39 16.993 22.334 -4.824 1.00 61.05 C ATOM 556 CG TRP A 39 16.638 23.689 -4.273 1.00 75.23 C ATOM 557 CD1 TRP A 39 15.633 23.969 -3.396 1.00 40.04 C ATOM 558 CD2 TRP A 39 17.284 24.942 -4.548 1.00 15.24 C ATOM 559 NE1 TRP A 39 15.614 25.309 -3.109 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.612 25.927 -3.803 1.00 52.15 C ATOM 561 CE3 TRP A 39 18.361 25.325 -5.350 1.00 41.43 C ATOM 562 CZ2 TRP A 39 16.980 27.269 -3.835 1.00 4.21 C ATOM 563 CZ3 TRP A 39 18.728 26.658 -5.380 1.00 21.35 C ATOM 564 CH2 TRP A 39 18.038 27.615 -4.626 1.00 62.42 C ATOM 0 H TRP A 39 17.546 22.667 -2.397 1.00 1.04 H new ATOM 0 HA TRP A 39 18.237 20.625 -4.348 1.00 71.10 H new ATOM 0 HB2 TRP A 39 17.203 22.427 -5.889 1.00 61.05 H new ATOM 0 HB3 TRP A 39 16.132 21.673 -4.725 1.00 61.05 H new ATOM 0 HD1 TRP A 39 14.950 23.240 -2.986 1.00 40.04 H new ATOM 0 HE1 TRP A 39 14.959 25.770 -2.478 1.00 74.21 H new ATOM 0 HE3 TRP A 39 18.898 24.594 -5.936 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 16.448 28.009 -3.256 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 19.561 26.966 -5.995 1.00 21.35 H new ATOM 0 HH2 TRP A 39 18.349 28.648 -4.671 1.00 62.42 H new ATOM 575 N ARG A 40 19.714 22.125 -5.954 1.00 15.10 N ATOM 576 CA ARG A 40 20.812 22.757 -6.665 1.00 61.03 C ATOM 577 C ARG A 40 20.328 23.198 -8.047 1.00 54.24 C ATOM 578 O ARG A 40 19.971 22.365 -8.882 1.00 13.25 O ATOM 579 CB ARG A 40 21.981 21.777 -6.804 1.00 5.24 C ATOM 580 CG ARG A 40 23.164 22.329 -7.586 1.00 52.34 C ATOM 581 CD ARG A 40 23.945 23.365 -6.787 1.00 31.33 C ATOM 582 NE ARG A 40 24.961 24.027 -7.605 1.00 23.32 N ATOM 583 CZ ARG A 40 26.219 24.246 -7.218 1.00 30.25 C ATOM 584 NH1 ARG A 40 26.658 23.778 -6.054 1.00 71.53 N ATOM 585 NH2 ARG A 40 27.048 24.907 -8.014 1.00 14.54 N ATOM 0 H ARG A 40 19.140 21.518 -6.539 1.00 15.10 H new ATOM 0 HA ARG A 40 21.154 23.628 -6.106 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.320 21.488 -5.809 1.00 5.24 H new ATOM 0 HB3 ARG A 40 21.625 20.871 -7.295 1.00 5.24 H new ATOM 0 HG2 ARG A 40 23.828 21.511 -7.864 1.00 52.34 H new ATOM 0 HG3 ARG A 40 22.807 22.779 -8.512 1.00 52.34 H new ATOM 0 HD2 ARG A 40 23.257 24.110 -6.388 1.00 31.33 H new ATOM 0 HD3 ARG A 40 24.422 22.882 -5.934 1.00 31.33 H new ATOM 0 HE ARG A 40 24.689 24.343 -8.536 1.00 23.32 H new ATOM 0 HH11 ARG A 40 26.032 23.247 -5.449 1.00 71.53 H new ATOM 0 HH12 ARG A 40 27.621 23.950 -5.766 1.00 71.53 H new ATOM 0 HH21 ARG A 40 26.723 25.247 -8.919 1.00 14.54 H new ATOM 0 HH22 ARG A 40 28.010 25.076 -7.721 1.00 14.54 H new ATOM 599 N VAL A 41 20.287 24.502 -8.281 1.00 40.24 N ATOM 600 CA VAL A 41 19.863 25.026 -9.576 1.00 71.24 C ATOM 601 C VAL A 41 21.072 25.269 -10.468 1.00 31.12 C ATOM 602 O VAL A 41 21.972 26.030 -10.113 1.00 65.41 O ATOM 603 CB VAL A 41 19.046 26.334 -9.440 1.00 61.45 C ATOM 604 CG1 VAL A 41 18.731 26.924 -10.808 1.00 25.00 C ATOM 605 CG2 VAL A 41 17.759 26.085 -8.673 1.00 14.32 C ATOM 0 H VAL A 41 20.540 25.215 -7.597 1.00 40.24 H new ATOM 0 HA VAL A 41 19.215 24.275 -10.028 1.00 71.24 H new ATOM 0 HB VAL A 41 19.653 27.050 -8.886 1.00 61.45 H new ATOM 0 HG11 VAL A 41 18.156 27.842 -10.685 1.00 25.00 H new ATOM 0 HG12 VAL A 41 19.661 27.145 -11.332 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.150 26.207 -11.388 1.00 25.00 H new ATOM 0 HG21 VAL A 41 17.200 27.017 -8.589 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.157 25.347 -9.203 1.00 14.32 H new ATOM 0 HG23 VAL A 41 17.996 25.712 -7.676 1.00 14.32 H new ATOM 615 N VAL A 42 21.096 24.609 -11.617 1.00 40.32 N ATOM 616 CA VAL A 42 22.204 24.746 -12.549 1.00 63.24 C ATOM 617 C VAL A 42 22.024 25.981 -13.422 1.00 50.15 C ATOM 618 O VAL A 42 22.981 26.710 -13.686 1.00 15.22 O ATOM 619 CB VAL A 42 22.343 23.498 -13.444 1.00 42.14 C ATOM 620 CG1 VAL A 42 23.481 23.664 -14.441 1.00 23.52 C ATOM 621 CG2 VAL A 42 22.560 22.257 -12.592 1.00 52.31 C ATOM 0 H VAL A 42 20.360 23.973 -11.926 1.00 40.32 H new ATOM 0 HA VAL A 42 23.114 24.853 -11.958 1.00 63.24 H new ATOM 0 HB VAL A 42 21.417 23.379 -14.006 1.00 42.14 H new ATOM 0 HG11 VAL A 42 23.557 22.769 -15.059 1.00 23.52 H new ATOM 0 HG12 VAL A 42 23.285 24.528 -15.076 1.00 23.52 H new ATOM 0 HG13 VAL A 42 24.417 23.813 -13.903 1.00 23.52 H new ATOM 0 HG21 VAL A 42 22.656 21.384 -13.238 1.00 52.31 H new ATOM 0 HG22 VAL A 42 23.470 22.375 -12.003 1.00 52.31 H new ATOM 0 HG23 VAL A 42 21.710 22.121 -11.923 1.00 52.31 H new ATOM 631 N HIS A 43 20.791 26.212 -13.858 1.00 32.14 N ATOM 632 CA HIS A 43 20.479 27.344 -14.719 1.00 42.41 C ATOM 633 C HIS A 43 18.967 27.549 -14.786 1.00 1.25 C ATOM 634 O HIS A 43 18.199 26.612 -14.541 1.00 24.14 O ATOM 635 CB HIS A 43 21.050 27.111 -16.126 1.00 4.00 C ATOM 636 CG HIS A 43 21.016 28.322 -17.010 1.00 10.14 C ATOM 637 ND1 HIS A 43 21.819 29.423 -16.806 1.00 72.12 N ATOM 638 CD2 HIS A 43 20.270 28.604 -18.103 1.00 61.44 C ATOM 639 CE1 HIS A 43 21.566 30.327 -17.729 1.00 25.41 C ATOM 640 NE2 HIS A 43 20.632 29.857 -18.532 1.00 3.32 N ATOM 0 H HIS A 43 19.988 25.627 -13.627 1.00 32.14 H new ATOM 0 HA HIS A 43 20.935 28.242 -14.303 1.00 42.41 H new ATOM 0 HB2 HIS A 43 22.081 26.769 -16.036 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.489 26.309 -16.606 1.00 4.00 H new ATOM 0 HD2 HIS A 43 19.528 27.963 -18.554 1.00 61.44 H new ATOM 0 HE1 HIS A 43 22.044 31.292 -17.814 1.00 25.41 H new ATOM 0 HE2 HIS A 43 20.242 30.344 -19.339 1.00 3.32 H new ATOM 649 N GLY A 44 18.554 28.774 -15.099 1.00 64.42 N ATOM 650 CA GLY A 44 17.142 29.083 -15.235 1.00 40.31 C ATOM 651 C GLY A 44 16.529 28.502 -16.488 1.00 11.43 C ATOM 652 O GLY A 44 16.981 27.474 -16.992 1.00 14.32 O ATOM 0 H GLY A 44 19.178 29.564 -15.262 1.00 64.42 H new ATOM 0 HA2 GLY A 44 16.607 28.702 -14.365 1.00 40.31 H new ATOM 0 HA3 GLY A 44 17.011 30.165 -15.241 1.00 40.31 H new ATOM 656 N GLU A 45 15.511 29.167 -17.008 1.00 41.53 N ATOM 657 CA GLU A 45 14.763 28.623 -18.125 1.00 24.13 C ATOM 658 C GLU A 45 15.468 28.895 -19.442 1.00 75.21 C ATOM 659 O GLU A 45 15.375 29.986 -20.014 1.00 73.32 O ATOM 660 CB GLU A 45 13.330 29.163 -18.157 1.00 41.13 C ATOM 661 CG GLU A 45 12.982 30.079 -16.997 1.00 22.15 C ATOM 662 CD GLU A 45 13.499 31.489 -17.181 1.00 40.03 C ATOM 663 OE1 GLU A 45 14.668 31.750 -16.839 1.00 61.15 O ATOM 664 OE2 GLU A 45 12.737 32.345 -17.673 1.00 54.25 O ATOM 0 H GLU A 45 15.187 30.076 -16.677 1.00 41.53 H new ATOM 0 HA GLU A 45 14.710 27.543 -17.984 1.00 24.13 H new ATOM 0 HB2 GLU A 45 13.179 29.705 -19.091 1.00 41.13 H new ATOM 0 HB3 GLU A 45 12.637 28.322 -18.161 1.00 41.13 H new ATOM 0 HG2 GLU A 45 11.899 30.108 -16.876 1.00 22.15 H new ATOM 0 HG3 GLU A 45 13.394 29.664 -16.077 1.00 22.15 H new ATOM 671 N ALA A 46 16.188 27.886 -19.883 1.00 42.34 N ATOM 672 CA ALA A 46 16.823 27.874 -21.186 1.00 4.43 C ATOM 673 C ALA A 46 16.100 26.870 -22.064 1.00 3.13 C ATOM 674 O ALA A 46 15.312 26.080 -21.553 1.00 72.05 O ATOM 675 CB ALA A 46 18.299 27.519 -21.066 1.00 74.23 C ATOM 0 H ALA A 46 16.352 27.038 -19.340 1.00 42.34 H new ATOM 0 HA ALA A 46 16.762 28.866 -21.633 1.00 4.43 H new ATOM 0 HB1 ALA A 46 18.754 27.516 -22.056 1.00 74.23 H new ATOM 0 HB2 ALA A 46 18.800 28.256 -20.438 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.400 26.531 -20.617 1.00 74.23 H new ATOM 681 N SER A 47 16.349 26.907 -23.370 1.00 52.43 N ATOM 682 CA SER A 47 15.662 26.028 -24.316 1.00 21.43 C ATOM 683 C SER A 47 15.581 24.590 -23.794 1.00 15.04 C ATOM 684 O SER A 47 16.590 24.008 -23.399 1.00 74.34 O ATOM 685 CB SER A 47 16.388 26.058 -25.662 1.00 75.44 C ATOM 686 OG SER A 47 16.619 27.393 -26.077 1.00 33.40 O ATOM 0 H SER A 47 17.024 27.539 -23.800 1.00 52.43 H new ATOM 0 HA SER A 47 14.642 26.392 -24.439 1.00 21.43 H new ATOM 0 HB2 SER A 47 17.337 25.528 -25.581 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.794 25.536 -26.413 1.00 75.44 H new ATOM 0 HG SER A 47 17.086 27.392 -26.939 1.00 33.40 H new ATOM 692 N ARG A 48 14.368 24.035 -23.795 1.00 24.40 N ATOM 693 CA ARG A 48 14.107 22.698 -23.251 1.00 63.42 C ATOM 694 C ARG A 48 15.055 21.661 -23.863 1.00 12.32 C ATOM 695 O ARG A 48 15.676 20.864 -23.147 1.00 12.12 O ATOM 696 CB ARG A 48 12.631 22.335 -23.506 1.00 31.24 C ATOM 697 CG ARG A 48 12.163 21.022 -22.893 1.00 63.13 C ATOM 698 CD ARG A 48 12.344 19.855 -23.849 1.00 15.30 C ATOM 699 NE ARG A 48 11.557 18.694 -23.438 1.00 30.40 N ATOM 700 CZ ARG A 48 11.378 17.610 -24.188 1.00 64.14 C ATOM 701 NH1 ARG A 48 11.903 17.545 -25.407 1.00 2.12 N ATOM 702 NH2 ARG A 48 10.650 16.604 -23.723 1.00 42.11 N ATOM 0 H ARG A 48 13.540 24.497 -24.171 1.00 24.40 H new ATOM 0 HA ARG A 48 14.292 22.699 -22.177 1.00 63.42 H new ATOM 0 HB2 ARG A 48 12.005 23.140 -23.120 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.466 22.292 -24.583 1.00 31.24 H new ATOM 0 HG2 ARG A 48 12.720 20.830 -21.976 1.00 63.13 H new ATOM 0 HG3 ARG A 48 11.112 21.105 -22.616 1.00 63.13 H new ATOM 0 HD2 ARG A 48 12.049 20.158 -24.854 1.00 15.30 H new ATOM 0 HD3 ARG A 48 13.398 19.582 -23.895 1.00 15.30 H new ATOM 0 HE ARG A 48 11.117 18.716 -22.518 1.00 30.40 H new ATOM 0 HH11 ARG A 48 12.446 18.328 -25.771 1.00 2.12 H new ATOM 0 HH12 ARG A 48 11.763 16.712 -25.979 1.00 2.12 H new ATOM 0 HH21 ARG A 48 10.231 16.664 -22.795 1.00 42.11 H new ATOM 0 HH22 ARG A 48 10.509 15.770 -24.293 1.00 42.11 H new ATOM 716 N ALA A 49 15.176 21.700 -25.187 1.00 71.21 N ATOM 717 CA ALA A 49 16.066 20.797 -25.907 1.00 23.33 C ATOM 718 C ALA A 49 17.518 21.008 -25.489 1.00 12.42 C ATOM 719 O ALA A 49 18.265 20.050 -25.339 1.00 4.23 O ATOM 720 CB ALA A 49 15.912 20.985 -27.410 1.00 24.31 C ATOM 0 H ALA A 49 14.666 22.351 -25.784 1.00 71.21 H new ATOM 0 HA ALA A 49 15.787 19.774 -25.652 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.583 20.304 -27.933 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.883 20.774 -27.700 1.00 24.31 H new ATOM 0 HB3 ALA A 49 16.160 22.013 -27.675 1.00 24.31 H new ATOM 726 N ALA A 50 17.897 22.263 -25.271 1.00 1.42 N ATOM 727 CA ALA A 50 19.265 22.597 -24.890 1.00 72.11 C ATOM 728 C ALA A 50 19.560 22.133 -23.467 1.00 72.52 C ATOM 729 O ALA A 50 20.696 21.793 -23.141 1.00 11.34 O ATOM 730 CB ALA A 50 19.503 24.093 -25.024 1.00 20.13 C ATOM 0 H ALA A 50 17.275 23.067 -25.352 1.00 1.42 H new ATOM 0 HA ALA A 50 19.945 22.076 -25.565 1.00 72.11 H new ATOM 0 HB1 ALA A 50 20.528 24.326 -24.736 1.00 20.13 H new ATOM 0 HB2 ALA A 50 19.339 24.396 -26.058 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.813 24.631 -24.374 1.00 20.13 H new ATOM 736 N CYS A 51 18.535 22.122 -22.625 1.00 34.11 N ATOM 737 CA CYS A 51 18.677 21.632 -21.262 1.00 53.12 C ATOM 738 C CYS A 51 18.886 20.120 -21.267 1.00 24.13 C ATOM 739 O CYS A 51 19.792 19.605 -20.600 1.00 22.31 O ATOM 740 CB CYS A 51 17.447 22.004 -20.437 1.00 2.53 C ATOM 741 SG CYS A 51 17.159 23.783 -20.302 1.00 11.35 S ATOM 0 H CYS A 51 17.598 22.447 -22.862 1.00 34.11 H new ATOM 0 HA CYS A 51 19.550 22.100 -20.807 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.569 21.538 -20.883 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.555 21.587 -19.436 1.00 2.53 H new ATOM 0 HG CYS A 51 16.835 24.260 -21.467 1.00 11.35 H new ATOM 747 N LEU A 52 18.045 19.409 -22.018 1.00 14.24 N ATOM 748 CA LEU A 52 18.239 17.976 -22.223 1.00 14.11 C ATOM 749 C LEU A 52 19.618 17.702 -22.823 1.00 14.41 C ATOM 750 O LEU A 52 20.336 16.813 -22.370 1.00 13.15 O ATOM 751 CB LEU A 52 17.153 17.407 -23.136 1.00 54.05 C ATOM 752 CG LEU A 52 15.736 17.444 -22.566 1.00 21.41 C ATOM 753 CD1 LEU A 52 14.758 16.821 -23.548 1.00 71.20 C ATOM 754 CD2 LEU A 52 15.678 16.721 -21.229 1.00 63.03 C ATOM 0 H LEU A 52 17.230 19.799 -22.491 1.00 14.24 H new ATOM 0 HA LEU A 52 18.172 17.485 -21.252 1.00 14.11 H new ATOM 0 HB2 LEU A 52 17.164 17.961 -24.075 1.00 54.05 H new ATOM 0 HB3 LEU A 52 17.405 16.373 -23.373 1.00 54.05 H new ATOM 0 HG LEU A 52 15.455 18.485 -22.405 1.00 21.41 H new ATOM 0 HD11 LEU A 52 13.752 16.854 -23.130 1.00 71.20 H new ATOM 0 HD12 LEU A 52 14.780 17.377 -24.485 1.00 71.20 H new ATOM 0 HD13 LEU A 52 15.040 15.785 -23.734 1.00 71.20 H new ATOM 0 HD21 LEU A 52 14.661 16.758 -20.839 1.00 63.03 H new ATOM 0 HD22 LEU A 52 15.977 15.682 -21.364 1.00 63.03 H new ATOM 0 HD23 LEU A 52 16.355 17.204 -20.524 1.00 63.03 H new ATOM 766 N ASP A 53 19.985 18.503 -23.819 1.00 61.53 N ATOM 767 CA ASP A 53 21.300 18.411 -24.453 1.00 54.43 C ATOM 768 C ASP A 53 22.398 18.533 -23.408 1.00 63.52 C ATOM 769 O ASP A 53 23.352 17.756 -23.392 1.00 62.44 O ATOM 770 CB ASP A 53 21.443 19.535 -25.494 1.00 40.30 C ATOM 771 CG ASP A 53 22.858 19.707 -26.024 1.00 11.42 C ATOM 772 OD1 ASP A 53 23.680 20.380 -25.354 1.00 1.13 O ATOM 773 OD2 ASP A 53 23.152 19.193 -27.118 1.00 63.05 O ATOM 0 H ASP A 53 19.385 19.230 -24.209 1.00 61.53 H new ATOM 0 HA ASP A 53 21.393 17.443 -24.945 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.775 19.330 -26.330 1.00 40.30 H new ATOM 0 HB3 ASP A 53 21.116 20.474 -25.048 1.00 40.30 H new ATOM 778 N TYR A 54 22.222 19.495 -22.520 1.00 62.01 N ATOM 779 CA TYR A 54 23.194 19.787 -21.488 1.00 33.33 C ATOM 780 C TYR A 54 23.375 18.596 -20.548 1.00 54.33 C ATOM 781 O TYR A 54 24.497 18.140 -20.326 1.00 52.04 O ATOM 782 CB TYR A 54 22.735 21.022 -20.708 1.00 21.41 C ATOM 783 CG TYR A 54 23.806 21.662 -19.861 1.00 53.34 C ATOM 784 CD1 TYR A 54 24.889 22.301 -20.449 1.00 31.52 C ATOM 785 CD2 TYR A 54 23.723 21.650 -18.474 1.00 62.33 C ATOM 786 CE1 TYR A 54 25.859 22.909 -19.682 1.00 53.11 C ATOM 787 CE2 TYR A 54 24.693 22.255 -17.700 1.00 32.53 C ATOM 788 CZ TYR A 54 25.758 22.883 -18.311 1.00 2.30 C ATOM 789 OH TYR A 54 26.721 23.503 -17.545 1.00 25.04 O ATOM 0 H TYR A 54 21.398 20.096 -22.496 1.00 62.01 H new ATOM 0 HA TYR A 54 24.159 19.985 -21.954 1.00 33.33 H new ATOM 0 HB2 TYR A 54 22.358 21.762 -21.414 1.00 21.41 H new ATOM 0 HB3 TYR A 54 21.901 20.740 -20.065 1.00 21.41 H new ATOM 0 HD1 TYR A 54 24.973 22.322 -21.526 1.00 31.52 H new ATOM 0 HD2 TYR A 54 22.888 21.161 -17.995 1.00 62.33 H new ATOM 0 HE1 TYR A 54 26.694 23.403 -20.155 1.00 53.11 H new ATOM 0 HE2 TYR A 54 24.618 22.237 -16.623 1.00 32.53 H new ATOM 0 HH TYR A 54 26.504 23.395 -16.596 1.00 25.04 H new ATOM 799 N VAL A 55 22.271 18.073 -20.025 1.00 13.21 N ATOM 800 CA VAL A 55 22.343 16.996 -19.039 1.00 73.54 C ATOM 801 C VAL A 55 22.754 15.662 -19.671 1.00 63.52 C ATOM 802 O VAL A 55 23.463 14.869 -19.051 1.00 1.14 O ATOM 803 CB VAL A 55 21.013 16.825 -18.264 1.00 74.32 C ATOM 804 CG1 VAL A 55 20.698 18.081 -17.462 1.00 11.35 C ATOM 805 CG2 VAL A 55 19.858 16.487 -19.198 1.00 3.21 C ATOM 0 H VAL A 55 21.325 18.372 -20.263 1.00 13.21 H new ATOM 0 HA VAL A 55 23.116 17.291 -18.330 1.00 73.54 H new ATOM 0 HB VAL A 55 21.138 15.989 -17.576 1.00 74.32 H new ATOM 0 HG11 VAL A 55 19.760 17.943 -16.924 1.00 11.35 H new ATOM 0 HG12 VAL A 55 21.501 18.269 -16.749 1.00 11.35 H new ATOM 0 HG13 VAL A 55 20.607 18.931 -18.138 1.00 11.35 H new ATOM 0 HG21 VAL A 55 18.942 16.375 -18.618 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.731 17.289 -19.925 1.00 3.21 H new ATOM 0 HG23 VAL A 55 20.073 15.555 -19.720 1.00 3.21 H new ATOM 815 N GLU A 56 22.317 15.422 -20.902 1.00 10.40 N ATOM 816 CA GLU A 56 22.636 14.179 -21.597 1.00 61.52 C ATOM 817 C GLU A 56 24.099 14.146 -22.024 1.00 34.54 C ATOM 818 O GLU A 56 24.759 13.113 -21.919 1.00 73.34 O ATOM 819 CB GLU A 56 21.712 13.986 -22.799 1.00 74.35 C ATOM 820 CG GLU A 56 20.272 13.705 -22.398 1.00 71.41 C ATOM 821 CD GLU A 56 19.339 13.550 -23.583 1.00 3.14 C ATOM 822 OE1 GLU A 56 19.535 12.615 -24.382 1.00 12.33 O ATOM 823 OE2 GLU A 56 18.385 14.345 -23.710 1.00 13.14 O ATOM 0 H GLU A 56 21.742 16.070 -21.439 1.00 10.40 H new ATOM 0 HA GLU A 56 22.476 13.353 -20.904 1.00 61.52 H new ATOM 0 HB2 GLU A 56 21.743 14.880 -23.422 1.00 74.35 H new ATOM 0 HB3 GLU A 56 22.082 13.161 -23.407 1.00 74.35 H new ATOM 0 HG2 GLU A 56 20.240 12.796 -21.798 1.00 71.41 H new ATOM 0 HG3 GLU A 56 19.913 14.517 -21.766 1.00 71.41 H new ATOM 830 N LYS A 57 24.614 15.280 -22.485 1.00 70.11 N ATOM 831 CA LYS A 57 26.012 15.374 -22.889 1.00 60.22 C ATOM 832 C LYS A 57 26.943 15.421 -21.680 1.00 10.13 C ATOM 833 O LYS A 57 28.150 15.225 -21.811 1.00 34.22 O ATOM 834 CB LYS A 57 26.232 16.577 -23.800 1.00 64.25 C ATOM 835 CG LYS A 57 25.870 16.288 -25.251 1.00 75.40 C ATOM 836 CD LYS A 57 25.449 17.538 -25.997 1.00 11.15 C ATOM 837 CE LYS A 57 26.533 18.598 -26.011 1.00 5.52 C ATOM 838 NZ LYS A 57 26.058 19.839 -26.671 1.00 33.13 N ATOM 0 H LYS A 57 24.085 16.146 -22.588 1.00 70.11 H new ATOM 0 HA LYS A 57 26.256 14.473 -23.452 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.634 17.414 -23.440 1.00 64.25 H new ATOM 0 HB3 LYS A 57 27.276 16.884 -23.744 1.00 64.25 H new ATOM 0 HG2 LYS A 57 26.726 15.838 -25.754 1.00 75.40 H new ATOM 0 HG3 LYS A 57 25.061 15.558 -25.283 1.00 75.40 H new ATOM 0 HD2 LYS A 57 25.189 17.275 -27.022 1.00 11.15 H new ATOM 0 HD3 LYS A 57 24.551 17.948 -25.535 1.00 11.15 H new ATOM 0 HE2 LYS A 57 26.841 18.821 -24.990 1.00 5.52 H new ATOM 0 HE3 LYS A 57 27.411 18.218 -26.533 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 26.848 20.510 -26.758 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 25.692 19.611 -27.617 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 25.301 20.267 -26.101 1.00 33.13 H new