USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 317 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 22 ASN : amide:sc= 0 X(o=0,f=-0.0081) USER MOD Single : A 26 GLN : amide:sc= -0.0604 X(o=-0.06,f=-0.17) USER MOD Single : A 27 HIS : no HD1:sc= -0.3 X(o=-0.3,f=-0.44) USER MOD Single : A 28 SER OG : rot 180:sc= -0.146 USER MOD Single : A 44 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-1.2) USER MOD Single : A 52 CYS SG : rot -2:sc= -3.98! USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.912 K(o=-0.91,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -3.960 1.617 -22.219 1.00 33.31 N ATOM 206 CA PHE A 17 -3.211 1.813 -20.970 1.00 3.42 C ATOM 207 C PHE A 17 -1.757 2.265 -21.168 1.00 71.15 C ATOM 208 O PHE A 17 -0.937 1.479 -21.640 1.00 4.05 O ATOM 209 CB PHE A 17 -3.210 0.521 -20.126 1.00 25.25 C ATOM 210 CG PHE A 17 -4.534 0.176 -19.479 1.00 23.11 C ATOM 211 CD1 PHE A 17 -5.019 0.932 -18.418 1.00 3.25 C ATOM 212 CD2 PHE A 17 -5.287 -0.906 -19.924 1.00 74.21 C ATOM 213 CE1 PHE A 17 -6.223 0.614 -17.818 1.00 25.21 C ATOM 214 CE2 PHE A 17 -6.491 -1.223 -19.325 1.00 70.22 C ATOM 215 CZ PHE A 17 -6.960 -0.463 -18.272 1.00 45.40 C ATOM 0 HA PHE A 17 -3.733 2.619 -20.455 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -2.907 -0.310 -20.763 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -2.455 0.616 -19.345 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -4.449 1.776 -18.059 1.00 3.25 H new ATOM 0 HD2 PHE A 17 -4.926 -1.505 -20.747 1.00 74.21 H new ATOM 0 HE1 PHE A 17 -6.588 1.208 -16.993 1.00 25.21 H new ATOM 0 HE2 PHE A 17 -7.066 -2.066 -19.681 1.00 70.22 H new ATOM 0 HZ PHE A 17 -7.901 -0.710 -17.804 1.00 45.40 H new ATOM 225 N PHE A 18 -1.435 3.507 -20.827 1.00 10.51 N ATOM 226 CA PHE A 18 -0.076 3.834 -20.370 1.00 50.04 C ATOM 227 C PHE A 18 -0.163 5.031 -19.422 1.00 10.14 C ATOM 228 O PHE A 18 -0.801 6.032 -19.757 1.00 64.22 O ATOM 229 CB PHE A 18 0.910 4.048 -21.550 1.00 0.03 C ATOM 230 CG PHE A 18 1.150 5.472 -21.973 1.00 53.34 C ATOM 231 CD1 PHE A 18 2.135 6.229 -21.355 1.00 52.42 C ATOM 232 CD2 PHE A 18 0.426 6.040 -23.003 1.00 61.11 C ATOM 233 CE1 PHE A 18 2.381 7.523 -21.752 1.00 42.02 C ATOM 234 CE2 PHE A 18 0.672 7.336 -23.408 1.00 74.44 C ATOM 235 CZ PHE A 18 1.650 8.077 -22.782 1.00 11.54 C ATOM 0 H PHE A 18 -2.079 4.297 -20.855 1.00 10.51 H new ATOM 0 HA PHE A 18 0.343 2.989 -19.824 1.00 50.04 H new ATOM 0 HB2 PHE A 18 1.869 3.606 -21.278 1.00 0.03 H new ATOM 0 HB3 PHE A 18 0.537 3.494 -22.411 1.00 0.03 H new ATOM 0 HD1 PHE A 18 2.715 5.797 -20.553 1.00 52.42 H new ATOM 0 HD2 PHE A 18 -0.342 5.463 -23.497 1.00 61.11 H new ATOM 0 HE1 PHE A 18 3.145 8.104 -21.258 1.00 42.02 H new ATOM 0 HE2 PHE A 18 0.099 7.769 -24.215 1.00 74.44 H new ATOM 0 HZ PHE A 18 1.844 9.091 -23.098 1.00 11.54 H new ATOM 245 N VAL A 19 0.470 4.940 -18.243 1.00 64.01 N ATOM 246 CA VAL A 19 0.258 5.933 -17.170 1.00 61.04 C ATOM 247 C VAL A 19 1.421 5.962 -16.171 1.00 43.40 C ATOM 248 O VAL A 19 1.905 4.905 -15.712 1.00 52.44 O ATOM 249 CB VAL A 19 -1.042 5.646 -16.353 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.240 6.684 -15.246 1.00 65.33 C ATOM 251 CG2 VAL A 19 -2.280 5.582 -17.243 1.00 2.33 C ATOM 0 H VAL A 19 1.128 4.197 -18.006 1.00 64.01 H new ATOM 0 HA VAL A 19 0.178 6.891 -17.683 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.912 4.665 -15.895 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.153 6.458 -14.695 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.389 6.657 -14.566 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -1.320 7.677 -15.688 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -3.159 5.380 -16.630 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -2.407 6.534 -17.758 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -2.159 4.786 -17.977 1.00 2.33 H new ATOM 261 N LEU A 20 1.828 7.179 -15.799 1.00 71.33 N ATOM 262 CA LEU A 20 2.842 7.387 -14.775 1.00 52.24 C ATOM 263 C LEU A 20 2.169 7.795 -13.466 1.00 2.41 C ATOM 264 O LEU A 20 1.434 8.784 -13.418 1.00 61.32 O ATOM 265 CB LEU A 20 3.828 8.486 -15.208 1.00 34.34 C ATOM 266 CG LEU A 20 4.895 8.864 -14.165 1.00 23.03 C ATOM 267 CD1 LEU A 20 5.815 7.680 -13.878 1.00 45.00 C ATOM 268 CD2 LEU A 20 5.697 10.084 -14.624 1.00 31.20 C ATOM 0 H LEU A 20 1.462 8.042 -16.201 1.00 71.33 H new ATOM 0 HA LEU A 20 3.392 6.457 -14.633 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.333 8.160 -16.117 1.00 34.34 H new ATOM 0 HB3 LEU A 20 3.260 9.381 -15.462 1.00 34.34 H new ATOM 0 HG LEU A 20 4.386 9.127 -13.238 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.561 7.970 -13.138 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.227 6.847 -13.493 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.315 7.376 -14.798 1.00 45.00 H new ATOM 0 HD21 LEU A 20 6.445 10.332 -13.871 1.00 31.20 H new ATOM 0 HD22 LEU A 20 6.193 9.859 -15.568 1.00 31.20 H new ATOM 0 HD23 LEU A 20 5.025 10.931 -14.761 1.00 31.20 H new ATOM 280 N VAL A 21 2.417 7.034 -12.415 1.00 52.14 N ATOM 281 CA VAL A 21 1.943 7.377 -11.081 1.00 71.23 C ATOM 282 C VAL A 21 3.067 8.066 -10.309 1.00 12.22 C ATOM 283 O VAL A 21 4.174 7.529 -10.179 1.00 72.33 O ATOM 284 CB VAL A 21 1.472 6.119 -10.307 1.00 12.52 C ATOM 285 CG1 VAL A 21 0.964 6.494 -8.914 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.397 5.366 -11.096 1.00 14.24 C ATOM 0 H VAL A 21 2.949 6.165 -12.459 1.00 52.14 H new ATOM 0 HA VAL A 21 1.090 8.048 -11.181 1.00 71.23 H new ATOM 0 HB VAL A 21 2.329 5.456 -10.185 1.00 12.52 H new ATOM 0 HG11 VAL A 21 0.639 5.595 -8.391 1.00 73.44 H new ATOM 0 HG12 VAL A 21 1.766 6.972 -8.351 1.00 73.44 H new ATOM 0 HG13 VAL A 21 0.125 7.183 -9.006 1.00 73.44 H new ATOM 0 HG21 VAL A 21 0.082 4.487 -10.534 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -0.460 6.020 -11.258 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.803 5.055 -12.058 1.00 14.24 H new ATOM 296 N ASN A 22 2.770 9.248 -9.792 1.00 5.53 N ATOM 297 CA ASN A 22 3.756 10.065 -9.096 1.00 74.14 C ATOM 298 C ASN A 22 3.645 9.858 -7.593 1.00 13.30 C ATOM 299 O ASN A 22 2.543 9.787 -7.047 1.00 42.42 O ATOM 300 CB ASN A 22 3.551 11.551 -9.429 1.00 33.32 C ATOM 301 CG ASN A 22 3.635 11.842 -10.922 1.00 72.42 C ATOM 302 OD1 ASN A 22 2.639 11.760 -11.639 1.00 41.10 O ATOM 303 ND2 ASN A 22 4.820 12.198 -11.397 1.00 14.32 N ATOM 0 H ASN A 22 1.842 9.668 -9.842 1.00 5.53 H new ATOM 0 HA ASN A 22 4.749 9.761 -9.426 1.00 74.14 H new ATOM 0 HB2 ASN A 22 2.578 11.871 -9.056 1.00 33.32 H new ATOM 0 HB3 ASN A 22 4.303 12.142 -8.906 1.00 33.32 H new ATOM 0 HD21 ASN A 22 4.928 12.415 -12.388 1.00 14.32 H new ATOM 0 HD22 ASN A 22 5.624 12.255 -10.772 1.00 14.32 H new ATOM 310 N ASP A 23 4.793 9.780 -6.925 1.00 70.14 N ATOM 311 CA ASP A 23 4.836 9.589 -5.474 1.00 12.10 C ATOM 312 C ASP A 23 4.207 10.783 -4.748 1.00 71.41 C ATOM 313 O ASP A 23 3.855 10.698 -3.570 1.00 71.12 O ATOM 314 CB ASP A 23 6.285 9.387 -5.013 1.00 34.54 C ATOM 315 CG ASP A 23 6.398 9.128 -3.518 1.00 42.35 C ATOM 316 OD1 ASP A 23 6.041 8.016 -3.074 1.00 1.54 O ATOM 317 OD2 ASP A 23 6.850 10.030 -2.784 1.00 24.14 O ATOM 0 H ASP A 23 5.711 9.846 -7.366 1.00 70.14 H new ATOM 0 HA ASP A 23 4.258 8.699 -5.226 1.00 12.10 H new ATOM 0 HB2 ASP A 23 6.721 8.548 -5.556 1.00 34.54 H new ATOM 0 HB3 ASP A 23 6.869 10.271 -5.269 1.00 34.54 H new ATOM 322 N GLU A 24 4.044 11.888 -5.473 1.00 62.34 N ATOM 323 CA GLU A 24 3.438 13.104 -4.930 1.00 11.53 C ATOM 324 C GLU A 24 1.907 13.050 -5.030 1.00 61.53 C ATOM 325 O GLU A 24 1.246 14.088 -5.099 1.00 72.22 O ATOM 326 CB GLU A 24 3.984 14.330 -5.680 1.00 73.32 C ATOM 327 CG GLU A 24 5.504 14.456 -5.612 1.00 13.22 C ATOM 328 CD GLU A 24 6.027 15.697 -6.320 1.00 2.14 C ATOM 329 OE1 GLU A 24 6.008 16.786 -5.710 1.00 51.24 O ATOM 330 OE2 GLU A 24 6.473 15.588 -7.481 1.00 11.22 O ATOM 0 H GLU A 24 4.327 11.967 -6.450 1.00 62.34 H new ATOM 0 HA GLU A 24 3.698 13.183 -3.874 1.00 11.53 H new ATOM 0 HB2 GLU A 24 3.678 14.273 -6.725 1.00 73.32 H new ATOM 0 HB3 GLU A 24 3.533 15.231 -5.264 1.00 73.32 H new ATOM 0 HG2 GLU A 24 5.815 14.481 -4.568 1.00 13.22 H new ATOM 0 HG3 GLU A 24 5.957 13.571 -6.058 1.00 13.22 H new ATOM 337 N GLU A 25 1.361 11.827 -5.037 1.00 62.13 N ATOM 338 CA GLU A 25 -0.093 11.590 -5.068 1.00 0.22 C ATOM 339 C GLU A 25 -0.703 11.977 -6.416 1.00 61.13 C ATOM 340 O GLU A 25 -1.922 11.940 -6.589 1.00 70.13 O ATOM 341 CB GLU A 25 -0.809 12.346 -3.935 1.00 4.34 C ATOM 342 CG GLU A 25 -0.329 11.973 -2.538 1.00 45.50 C ATOM 343 CD GLU A 25 -1.052 12.750 -1.454 1.00 73.30 C ATOM 344 OE1 GLU A 25 -0.673 13.913 -1.196 1.00 62.44 O ATOM 345 OE2 GLU A 25 -2.011 12.207 -0.857 1.00 32.12 O ATOM 0 H GLU A 25 1.914 10.970 -5.021 1.00 62.13 H new ATOM 0 HA GLU A 25 -0.238 10.520 -4.921 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -0.669 13.417 -4.082 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -1.880 12.153 -4.003 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -0.479 10.905 -2.378 1.00 45.50 H new ATOM 0 HG3 GLU A 25 0.742 12.159 -2.463 1.00 45.50 H new ATOM 352 N GLN A 26 0.146 12.331 -7.372 1.00 10.22 N ATOM 353 CA GLN A 26 -0.316 12.709 -8.701 1.00 54.01 C ATOM 354 C GLN A 26 -0.370 11.489 -9.613 1.00 30.13 C ATOM 355 O GLN A 26 0.349 10.516 -9.408 1.00 21.03 O ATOM 356 CB GLN A 26 0.599 13.789 -9.302 1.00 31.13 C ATOM 357 CG GLN A 26 0.459 15.158 -8.644 1.00 12.34 C ATOM 358 CD GLN A 26 -0.889 15.806 -8.924 1.00 24.51 C ATOM 359 OE1 GLN A 26 -1.854 15.620 -8.182 1.00 3.34 O ATOM 360 NE2 GLN A 26 -0.966 16.576 -10.002 1.00 4.44 N ATOM 0 H GLN A 26 1.158 12.364 -7.252 1.00 10.22 H new ATOM 0 HA GLN A 26 -1.322 13.119 -8.613 1.00 54.01 H new ATOM 0 HB2 GLN A 26 1.635 13.461 -9.217 1.00 31.13 H new ATOM 0 HB3 GLN A 26 0.381 13.885 -10.366 1.00 31.13 H new ATOM 0 HG2 GLN A 26 0.592 15.055 -7.567 1.00 12.34 H new ATOM 0 HG3 GLN A 26 1.254 15.812 -9.002 1.00 12.34 H new ATOM 0 HE21 GLN A 26 -0.146 16.708 -10.594 1.00 4.44 H new ATOM 0 HE22 GLN A 26 -1.845 17.036 -10.238 1.00 4.44 H new ATOM 369 N HIS A 27 -1.235 11.551 -10.614 1.00 62.23 N ATOM 370 CA HIS A 27 -1.353 10.499 -11.618 1.00 32.31 C ATOM 371 C HIS A 27 -1.390 11.150 -12.994 1.00 32.43 C ATOM 372 O HIS A 27 -2.365 11.815 -13.348 1.00 70.43 O ATOM 373 CB HIS A 27 -2.608 9.641 -11.375 1.00 4.31 C ATOM 374 CG HIS A 27 -3.897 10.415 -11.396 1.00 71.13 C ATOM 375 ND1 HIS A 27 -4.786 10.375 -12.449 1.00 63.43 N ATOM 376 CD2 HIS A 27 -4.448 11.247 -10.478 1.00 74.11 C ATOM 377 CE1 HIS A 27 -5.820 11.148 -12.180 1.00 60.13 C ATOM 378 NE2 HIS A 27 -5.641 11.689 -10.991 1.00 72.25 N ATOM 0 H HIS A 27 -1.876 12.332 -10.755 1.00 62.23 H new ATOM 0 HA HIS A 27 -0.495 9.830 -11.553 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.653 8.860 -12.134 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -2.512 9.142 -10.411 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -4.026 11.513 -9.520 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -6.671 11.311 -12.825 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -6.284 12.331 -10.528 1.00 72.25 H new ATOM 387 N SER A 28 -0.316 10.985 -13.753 1.00 43.31 N ATOM 388 CA SER A 28 -0.143 11.725 -14.995 1.00 70.43 C ATOM 389 C SER A 28 0.180 10.799 -16.171 1.00 3.04 C ATOM 390 O SER A 28 0.322 9.581 -16.020 1.00 45.11 O ATOM 391 CB SER A 28 0.970 12.774 -14.820 1.00 24.32 C ATOM 392 OG SER A 28 1.098 13.594 -15.971 1.00 33.21 O ATOM 0 H SER A 28 0.448 10.346 -13.531 1.00 43.31 H new ATOM 0 HA SER A 28 -1.085 12.224 -15.225 1.00 70.43 H new ATOM 0 HB2 SER A 28 0.752 13.396 -13.952 1.00 24.32 H new ATOM 0 HB3 SER A 28 1.917 12.272 -14.623 1.00 24.32 H new ATOM 0 HG SER A 28 1.811 14.250 -15.827 1.00 33.21 H new ATOM 398 N LEU A 29 0.291 11.411 -17.340 1.00 3.41 N ATOM 399 CA LEU A 29 0.612 10.729 -18.581 1.00 62.52 C ATOM 400 C LEU A 29 2.004 11.174 -19.019 1.00 23.32 C ATOM 401 O LEU A 29 2.197 12.315 -19.451 1.00 31.35 O ATOM 402 CB LEU A 29 -0.465 11.061 -19.639 1.00 32.03 C ATOM 403 CG LEU A 29 -0.318 10.381 -21.018 1.00 23.25 C ATOM 404 CD1 LEU A 29 -1.684 10.240 -21.692 1.00 5.44 C ATOM 405 CD2 LEU A 29 0.633 11.169 -21.922 1.00 25.14 C ATOM 0 H LEU A 29 0.157 12.416 -17.453 1.00 3.41 H new ATOM 0 HA LEU A 29 0.618 9.647 -18.451 1.00 62.52 H new ATOM 0 HB2 LEU A 29 -1.438 10.792 -19.229 1.00 32.03 H new ATOM 0 HB3 LEU A 29 -0.471 12.140 -19.791 1.00 32.03 H new ATOM 0 HG LEU A 29 0.104 9.389 -20.859 1.00 23.25 H new ATOM 0 HD11 LEU A 29 -1.563 9.759 -22.663 1.00 5.44 H new ATOM 0 HD12 LEU A 29 -2.338 9.633 -21.066 1.00 5.44 H new ATOM 0 HD13 LEU A 29 -2.126 11.227 -21.829 1.00 5.44 H new ATOM 0 HD21 LEU A 29 0.718 10.667 -22.886 1.00 25.14 H new ATOM 0 HD22 LEU A 29 0.243 12.176 -22.070 1.00 25.14 H new ATOM 0 HD23 LEU A 29 1.616 11.225 -21.455 1.00 25.14 H new ATOM 417 N TRP A 30 2.975 10.283 -18.868 1.00 23.42 N ATOM 418 CA TRP A 30 4.373 10.614 -19.126 1.00 41.14 C ATOM 419 C TRP A 30 4.669 10.632 -20.624 1.00 34.24 C ATOM 420 O TRP A 30 4.037 9.912 -21.397 1.00 3.43 O ATOM 421 CB TRP A 30 5.303 9.621 -18.407 1.00 13.11 C ATOM 422 CG TRP A 30 5.125 8.183 -18.817 1.00 12.31 C ATOM 423 CD1 TRP A 30 4.099 7.346 -18.474 1.00 71.00 C ATOM 424 CD2 TRP A 30 6.019 7.406 -19.625 1.00 3.12 C ATOM 425 NE1 TRP A 30 4.297 6.104 -19.025 1.00 33.35 N ATOM 426 CE2 TRP A 30 5.465 6.117 -19.737 1.00 25.44 C ATOM 427 CE3 TRP A 30 7.228 7.678 -20.272 1.00 53.21 C ATOM 428 CZ2 TRP A 30 6.081 5.104 -20.462 1.00 51.20 C ATOM 429 CZ3 TRP A 30 7.840 6.668 -20.990 1.00 55.34 C ATOM 430 CH2 TRP A 30 7.264 5.396 -21.084 1.00 73.31 C ATOM 0 H TRP A 30 2.821 9.321 -18.567 1.00 23.42 H new ATOM 0 HA TRP A 30 4.559 11.614 -18.734 1.00 41.14 H new ATOM 0 HB2 TRP A 30 6.337 9.912 -18.593 1.00 13.11 H new ATOM 0 HB3 TRP A 30 5.137 9.702 -17.333 1.00 13.11 H new ATOM 0 HD1 TRP A 30 3.255 7.622 -17.859 1.00 71.00 H new ATOM 0 HE1 TRP A 30 3.675 5.303 -18.920 1.00 33.35 H new ATOM 0 HE3 TRP A 30 7.675 8.659 -20.212 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 5.641 4.120 -20.532 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 8.779 6.864 -21.487 1.00 55.34 H new ATOM 0 HH2 TRP A 30 7.763 4.630 -21.659 1.00 73.31 H new ATOM 441 N PRO A 31 5.626 11.473 -21.063 1.00 52.54 N ATOM 442 CA PRO A 31 6.046 11.507 -22.463 1.00 35.33 C ATOM 443 C PRO A 31 6.770 10.219 -22.851 1.00 43.41 C ATOM 444 O PRO A 31 7.931 10.012 -22.490 1.00 35.31 O ATOM 445 CB PRO A 31 6.988 12.722 -22.534 1.00 30.22 C ATOM 446 CG PRO A 31 7.493 12.889 -21.141 1.00 33.12 C ATOM 447 CD PRO A 31 6.369 12.452 -20.237 1.00 24.30 C ATOM 0 HA PRO A 31 5.207 11.588 -23.154 1.00 35.33 H new ATOM 0 HB2 PRO A 31 7.806 12.549 -23.234 1.00 30.22 H new ATOM 0 HB3 PRO A 31 6.460 13.613 -22.874 1.00 30.22 H new ATOM 0 HG2 PRO A 31 8.385 12.285 -20.974 1.00 33.12 H new ATOM 0 HG3 PRO A 31 7.769 13.926 -20.948 1.00 33.12 H new ATOM 0 HD2 PRO A 31 6.744 12.000 -19.319 1.00 24.30 H new ATOM 0 HD3 PRO A 31 5.739 13.292 -19.945 1.00 24.30 H new ATOM 455 N ALA A 32 6.075 9.351 -23.585 1.00 64.13 N ATOM 456 CA ALA A 32 6.628 8.063 -24.007 1.00 5.22 C ATOM 457 C ALA A 32 7.834 8.243 -24.933 1.00 54.03 C ATOM 458 O ALA A 32 8.453 7.266 -25.361 1.00 51.42 O ATOM 459 CB ALA A 32 5.550 7.223 -24.685 1.00 31.45 C ATOM 0 H ALA A 32 5.120 9.518 -23.902 1.00 64.13 H new ATOM 0 HA ALA A 32 6.975 7.540 -23.116 1.00 5.22 H new ATOM 0 HB1 ALA A 32 5.974 6.268 -24.994 1.00 31.45 H new ATOM 0 HB2 ALA A 32 4.732 7.048 -23.986 1.00 31.45 H new ATOM 0 HB3 ALA A 32 5.173 7.753 -25.560 1.00 31.45 H new ATOM 465 N PHE A 33 8.156 9.496 -25.239 1.00 65.24 N ATOM 466 CA PHE A 33 9.284 9.828 -26.100 1.00 41.30 C ATOM 467 C PHE A 33 10.563 10.006 -25.276 1.00 64.43 C ATOM 468 O PHE A 33 11.631 10.278 -25.824 1.00 54.03 O ATOM 469 CB PHE A 33 8.982 11.121 -26.869 1.00 70.23 C ATOM 470 CG PHE A 33 7.632 11.127 -27.543 1.00 14.54 C ATOM 471 CD1 PHE A 33 7.476 10.635 -28.830 1.00 34.35 C ATOM 472 CD2 PHE A 33 6.516 11.628 -26.884 1.00 21.21 C ATOM 473 CE1 PHE A 33 6.237 10.641 -29.444 1.00 3.51 C ATOM 474 CE2 PHE A 33 5.277 11.636 -27.495 1.00 25.54 C ATOM 475 CZ PHE A 33 5.138 11.142 -28.776 1.00 72.43 C ATOM 0 H PHE A 33 7.642 10.308 -24.897 1.00 65.24 H new ATOM 0 HA PHE A 33 9.436 9.009 -26.803 1.00 41.30 H new ATOM 0 HB2 PHE A 33 9.038 11.964 -26.180 1.00 70.23 H new ATOM 0 HB3 PHE A 33 9.755 11.274 -27.623 1.00 70.23 H new ATOM 0 HD1 PHE A 33 8.332 10.243 -29.359 1.00 34.35 H new ATOM 0 HD2 PHE A 33 6.619 12.016 -25.881 1.00 21.21 H new ATOM 0 HE1 PHE A 33 6.129 10.254 -30.446 1.00 3.51 H new ATOM 0 HE2 PHE A 33 4.418 12.028 -26.971 1.00 25.54 H new ATOM 0 HZ PHE A 33 4.170 11.147 -29.255 1.00 72.43 H new ATOM 485 N ALA A 34 10.449 9.852 -23.956 1.00 11.31 N ATOM 486 CA ALA A 34 11.577 10.084 -23.054 1.00 4.15 C ATOM 487 C ALA A 34 11.729 8.952 -22.036 1.00 15.35 C ATOM 488 O ALA A 34 10.942 8.001 -22.019 1.00 1.33 O ATOM 489 CB ALA A 34 11.402 11.420 -22.339 1.00 42.14 C ATOM 0 H ALA A 34 9.588 9.568 -23.489 1.00 11.31 H new ATOM 0 HA ALA A 34 12.487 10.110 -23.653 1.00 4.15 H new ATOM 0 HB1 ALA A 34 12.245 11.587 -21.669 1.00 42.14 H new ATOM 0 HB2 ALA A 34 11.358 12.223 -23.074 1.00 42.14 H new ATOM 0 HB3 ALA A 34 10.477 11.406 -21.762 1.00 42.14 H new ATOM 495 N ASP A 35 12.760 9.064 -21.201 1.00 65.10 N ATOM 496 CA ASP A 35 13.045 8.084 -20.149 1.00 21.44 C ATOM 497 C ASP A 35 12.456 8.531 -18.807 1.00 35.34 C ATOM 498 O ASP A 35 12.487 9.717 -18.468 1.00 10.32 O ATOM 499 CB ASP A 35 14.560 7.863 -20.015 1.00 10.33 C ATOM 500 CG ASP A 35 15.310 9.126 -19.624 1.00 71.31 C ATOM 501 OD1 ASP A 35 15.555 9.977 -20.507 1.00 74.13 O ATOM 502 OD2 ASP A 35 15.659 9.278 -18.434 1.00 62.15 O ATOM 0 H ASP A 35 13.424 9.838 -21.233 1.00 65.10 H new ATOM 0 HA ASP A 35 12.576 7.142 -20.432 1.00 21.44 H new ATOM 0 HB2 ASP A 35 14.745 7.091 -19.268 1.00 10.33 H new ATOM 0 HB3 ASP A 35 14.953 7.491 -20.961 1.00 10.33 H new ATOM 507 N VAL A 36 11.904 7.578 -18.060 1.00 51.02 N ATOM 508 CA VAL A 36 11.300 7.853 -16.756 1.00 14.20 C ATOM 509 C VAL A 36 12.324 7.687 -15.630 1.00 74.22 C ATOM 510 O VAL A 36 12.944 6.625 -15.503 1.00 4.35 O ATOM 511 CB VAL A 36 10.098 6.911 -16.481 1.00 52.15 C ATOM 512 CG1 VAL A 36 9.428 7.257 -15.152 1.00 54.14 C ATOM 513 CG2 VAL A 36 9.092 6.965 -17.630 1.00 3.12 C ATOM 0 H VAL A 36 11.862 6.598 -18.338 1.00 51.02 H new ATOM 0 HA VAL A 36 10.949 8.885 -16.781 1.00 14.20 H new ATOM 0 HB VAL A 36 10.476 5.891 -16.411 1.00 52.15 H new ATOM 0 HG11 VAL A 36 8.588 6.583 -14.981 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.150 7.150 -14.342 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.067 8.285 -15.183 1.00 54.14 H new ATOM 0 HG21 VAL A 36 8.258 6.297 -17.415 1.00 3.12 H new ATOM 0 HG22 VAL A 36 8.721 7.984 -17.741 1.00 3.12 H new ATOM 0 HG23 VAL A 36 9.578 6.653 -18.554 1.00 3.12 H new ATOM 523 N PRO A 37 12.524 8.736 -14.809 1.00 42.20 N ATOM 524 CA PRO A 37 13.395 8.663 -13.630 1.00 21.34 C ATOM 525 C PRO A 37 12.806 7.756 -12.546 1.00 1.14 C ATOM 526 O PRO A 37 11.589 7.573 -12.471 1.00 71.23 O ATOM 527 CB PRO A 37 13.472 10.125 -13.140 1.00 33.33 C ATOM 528 CG PRO A 37 12.930 10.952 -14.260 1.00 74.14 C ATOM 529 CD PRO A 37 11.938 10.077 -14.969 1.00 3.15 C ATOM 0 HA PRO A 37 14.371 8.238 -13.863 1.00 21.34 H new ATOM 0 HB2 PRO A 37 12.888 10.265 -12.231 1.00 33.33 H new ATOM 0 HB3 PRO A 37 14.499 10.407 -12.906 1.00 33.33 H new ATOM 0 HG2 PRO A 37 12.454 11.857 -13.883 1.00 74.14 H new ATOM 0 HG3 PRO A 37 13.726 11.267 -14.935 1.00 74.14 H new ATOM 0 HD2 PRO A 37 10.946 10.143 -14.521 1.00 3.15 H new ATOM 0 HD3 PRO A 37 11.833 10.351 -16.019 1.00 3.15 H new ATOM 537 N ALA A 38 13.671 7.186 -11.714 1.00 5.25 N ATOM 538 CA ALA A 38 13.231 6.308 -10.638 1.00 34.34 C ATOM 539 C ALA A 38 12.618 7.119 -9.494 1.00 32.33 C ATOM 540 O ALA A 38 12.968 8.281 -9.283 1.00 13.31 O ATOM 541 CB ALA A 38 14.392 5.456 -10.141 1.00 11.05 C ATOM 0 H ALA A 38 14.681 7.317 -11.765 1.00 5.25 H new ATOM 0 HA ALA A 38 12.461 5.642 -11.027 1.00 34.34 H new ATOM 0 HB1 ALA A 38 14.048 4.805 -9.337 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.775 4.848 -10.961 1.00 11.05 H new ATOM 0 HB3 ALA A 38 15.185 6.104 -9.769 1.00 11.05 H new ATOM 547 N GLY A 39 11.704 6.497 -8.763 1.00 34.21 N ATOM 548 CA GLY A 39 10.968 7.192 -7.718 1.00 13.01 C ATOM 549 C GLY A 39 9.528 7.416 -8.125 1.00 60.32 C ATOM 550 O GLY A 39 8.617 7.362 -7.296 1.00 53.32 O ATOM 0 H GLY A 39 11.455 5.514 -8.874 1.00 34.21 H new ATOM 0 HA2 GLY A 39 11.003 6.611 -6.796 1.00 13.01 H new ATOM 0 HA3 GLY A 39 11.444 8.150 -7.509 1.00 13.01 H new ATOM 554 N TRP A 40 9.328 7.669 -9.414 1.00 51.51 N ATOM 555 CA TRP A 40 7.993 7.767 -9.991 1.00 73.43 C ATOM 556 C TRP A 40 7.636 6.405 -10.569 1.00 13.52 C ATOM 557 O TRP A 40 8.421 5.831 -11.324 1.00 74.51 O ATOM 558 CB TRP A 40 7.955 8.844 -11.089 1.00 45.14 C ATOM 559 CG TRP A 40 8.728 10.083 -10.738 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.756 10.628 -11.450 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.558 10.912 -9.580 1.00 12.14 C ATOM 562 NE1 TRP A 40 10.226 11.750 -10.818 1.00 74.20 N ATOM 563 CE2 TRP A 40 9.508 11.946 -9.666 1.00 71.13 C ATOM 564 CE3 TRP A 40 7.689 10.887 -8.483 1.00 32.41 C ATOM 565 CZ2 TRP A 40 9.619 12.941 -8.696 1.00 14.53 C ATOM 566 CZ3 TRP A 40 7.801 11.873 -7.521 1.00 71.15 C ATOM 567 CH2 TRP A 40 8.759 12.889 -7.632 1.00 62.31 C ATOM 0 H TRP A 40 10.083 7.811 -10.085 1.00 51.51 H new ATOM 0 HA TRP A 40 7.272 8.055 -9.225 1.00 73.43 H new ATOM 0 HB2 TRP A 40 8.355 8.425 -12.012 1.00 45.14 H new ATOM 0 HB3 TRP A 40 6.918 9.116 -11.285 1.00 45.14 H new ATOM 0 HD1 TRP A 40 10.144 10.233 -12.377 1.00 34.43 H new ATOM 0 HE1 TRP A 40 10.986 12.343 -11.151 1.00 74.20 H new ATOM 0 HE3 TRP A 40 6.944 10.111 -8.390 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 10.357 13.725 -8.781 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 7.138 11.860 -6.668 1.00 71.15 H new ATOM 0 HH2 TRP A 40 8.820 13.646 -6.864 1.00 62.31 H new ATOM 578 N ARG A 41 6.472 5.877 -10.223 1.00 24.31 N ATOM 579 CA ARG A 41 6.148 4.502 -10.581 1.00 20.05 C ATOM 580 C ARG A 41 5.247 4.492 -11.806 1.00 55.23 C ATOM 581 O ARG A 41 4.193 5.109 -11.806 1.00 13.03 O ATOM 582 CB ARG A 41 5.452 3.801 -9.398 1.00 53.34 C ATOM 583 CG ARG A 41 5.762 2.309 -9.284 1.00 52.42 C ATOM 584 CD ARG A 41 7.240 2.072 -8.989 1.00 12.34 C ATOM 585 NE ARG A 41 7.516 0.690 -8.592 1.00 63.22 N ATOM 586 CZ ARG A 41 8.460 0.338 -7.713 1.00 44.45 C ATOM 587 NH1 ARG A 41 9.199 1.267 -7.113 1.00 42.12 N ATOM 588 NH2 ARG A 41 8.644 -0.941 -7.424 1.00 31.14 N ATOM 0 H ARG A 41 5.745 6.369 -9.703 1.00 24.31 H new ATOM 0 HA ARG A 41 7.067 3.963 -10.813 1.00 20.05 H new ATOM 0 HB2 ARG A 41 5.749 4.294 -8.472 1.00 53.34 H new ATOM 0 HB3 ARG A 41 4.374 3.930 -9.497 1.00 53.34 H new ATOM 0 HG2 ARG A 41 5.156 1.869 -8.492 1.00 52.42 H new ATOM 0 HG3 ARG A 41 5.489 1.806 -10.212 1.00 52.42 H new ATOM 0 HD2 ARG A 41 7.828 2.317 -9.873 1.00 12.34 H new ATOM 0 HD3 ARG A 41 7.562 2.746 -8.195 1.00 12.34 H new ATOM 0 HE ARG A 41 6.953 -0.050 -9.012 1.00 63.22 H new ATOM 0 HH11 ARG A 41 9.047 2.254 -7.323 1.00 42.12 H new ATOM 0 HH12 ARG A 41 9.918 0.993 -6.443 1.00 42.12 H new ATOM 0 HH21 ARG A 41 8.067 -1.653 -7.871 1.00 31.14 H new ATOM 0 HH22 ARG A 41 9.363 -1.214 -6.754 1.00 31.14 H new ATOM 602 N VAL A 42 5.646 3.769 -12.835 1.00 41.41 N ATOM 603 CA VAL A 42 4.852 3.665 -14.049 1.00 54.33 C ATOM 604 C VAL A 42 3.915 2.473 -13.927 1.00 41.04 C ATOM 605 O VAL A 42 4.378 1.337 -13.804 1.00 60.22 O ATOM 606 CB VAL A 42 5.746 3.503 -15.303 1.00 3.04 C ATOM 607 CG1 VAL A 42 4.909 3.595 -16.575 1.00 41.04 C ATOM 608 CG2 VAL A 42 6.869 4.541 -15.316 1.00 13.44 C ATOM 0 H VAL A 42 6.519 3.242 -12.856 1.00 41.41 H new ATOM 0 HA VAL A 42 4.280 4.585 -14.168 1.00 54.33 H new ATOM 0 HB VAL A 42 6.205 2.515 -15.265 1.00 3.04 H new ATOM 0 HG11 VAL A 42 5.555 3.479 -17.445 1.00 41.04 H new ATOM 0 HG12 VAL A 42 4.157 2.806 -16.574 1.00 41.04 H new ATOM 0 HG13 VAL A 42 4.416 4.566 -16.617 1.00 41.04 H new ATOM 0 HG21 VAL A 42 7.481 4.404 -16.207 1.00 13.44 H new ATOM 0 HG22 VAL A 42 6.439 5.542 -15.322 1.00 13.44 H new ATOM 0 HG23 VAL A 42 7.489 4.418 -14.428 1.00 13.44 H new ATOM 618 N VAL A 43 2.607 2.717 -13.957 1.00 12.04 N ATOM 619 CA VAL A 43 1.640 1.640 -13.725 1.00 4.12 C ATOM 620 C VAL A 43 1.393 0.888 -15.026 1.00 0.32 C ATOM 621 O VAL A 43 0.984 -0.271 -15.034 1.00 14.03 O ATOM 622 CB VAL A 43 0.306 2.169 -13.140 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.404 3.084 -14.131 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.600 1.014 -12.703 1.00 73.33 C ATOM 0 H VAL A 43 2.195 3.633 -14.136 1.00 12.04 H new ATOM 0 HA VAL A 43 2.064 0.961 -12.985 1.00 4.12 H new ATOM 0 HB VAL A 43 0.540 2.760 -12.254 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.337 3.440 -13.694 1.00 51.05 H new ATOM 0 HG12 VAL A 43 0.236 3.935 -14.363 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -0.620 2.532 -15.046 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.529 1.414 -12.296 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -0.823 0.381 -13.562 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -0.094 0.424 -11.939 1.00 73.33 H new ATOM 634 N HIS A 44 1.653 1.573 -16.126 1.00 64.55 N ATOM 635 CA HIS A 44 1.608 0.983 -17.451 1.00 44.42 C ATOM 636 C HIS A 44 2.632 1.675 -18.326 1.00 73.35 C ATOM 637 O HIS A 44 2.529 2.884 -18.570 1.00 2.12 O ATOM 638 CB HIS A 44 0.208 1.091 -18.069 1.00 33.41 C ATOM 639 CG HIS A 44 -0.755 0.068 -17.553 1.00 64.22 C ATOM 640 ND1 HIS A 44 -1.782 0.366 -16.683 1.00 63.31 N ATOM 641 CD2 HIS A 44 -0.853 -1.256 -17.806 1.00 24.33 C ATOM 642 CE1 HIS A 44 -2.468 -0.731 -16.426 1.00 61.35 C ATOM 643 NE2 HIS A 44 -1.927 -1.730 -17.097 1.00 12.24 N ATOM 0 H HIS A 44 1.903 2.562 -16.124 1.00 64.55 H new ATOM 0 HA HIS A 44 1.841 -0.079 -17.374 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.191 2.086 -17.872 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.289 0.989 -19.151 1.00 33.41 H new ATOM 0 HD2 HIS A 44 -0.205 -1.834 -18.448 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -3.328 -0.800 -15.776 1.00 61.35 H new ATOM 0 HE2 HIS A 44 -2.254 -2.696 -17.090 1.00 12.24 H new ATOM 652 N GLY A 45 3.631 0.916 -18.758 1.00 42.11 N ATOM 653 CA GLY A 45 4.722 1.474 -19.528 1.00 12.53 C ATOM 654 C GLY A 45 4.295 1.896 -20.913 1.00 61.03 C ATOM 655 O GLY A 45 3.108 1.888 -21.234 1.00 13.13 O ATOM 0 H GLY A 45 3.703 -0.087 -18.586 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.132 2.335 -19.000 1.00 12.53 H new ATOM 0 HA3 GLY A 45 5.521 0.737 -19.606 1.00 12.53 H new ATOM 659 N GLU A 46 5.272 2.252 -21.733 1.00 70.20 N ATOM 660 CA GLU A 46 5.021 2.709 -23.090 1.00 12.32 C ATOM 661 C GLU A 46 4.147 1.717 -23.858 1.00 41.42 C ATOM 662 O GLU A 46 4.372 0.503 -23.818 1.00 12.04 O ATOM 663 CB GLU A 46 6.343 2.954 -23.835 1.00 10.22 C ATOM 664 CG GLU A 46 7.302 1.754 -23.886 1.00 43.31 C ATOM 665 CD GLU A 46 8.011 1.478 -22.562 1.00 74.34 C ATOM 666 OE1 GLU A 46 9.035 2.136 -22.278 1.00 62.12 O ATOM 667 OE2 GLU A 46 7.550 0.606 -21.792 1.00 5.12 O ATOM 0 H GLU A 46 6.259 2.232 -21.477 1.00 70.20 H new ATOM 0 HA GLU A 46 4.480 3.653 -23.027 1.00 12.32 H new ATOM 0 HB2 GLU A 46 6.114 3.258 -24.856 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.858 3.790 -23.361 1.00 10.22 H new ATOM 0 HG2 GLU A 46 6.743 0.866 -24.181 1.00 43.31 H new ATOM 0 HG3 GLU A 46 8.050 1.931 -24.659 1.00 43.31 H new ATOM 674 N ALA A 47 3.144 2.250 -24.544 1.00 23.10 N ATOM 675 CA ALA A 47 2.200 1.443 -25.303 1.00 63.51 C ATOM 676 C ALA A 47 1.895 2.113 -26.635 1.00 73.41 C ATOM 677 O ALA A 47 2.364 3.222 -26.904 1.00 62.32 O ATOM 678 CB ALA A 47 0.920 1.228 -24.497 1.00 61.02 C ATOM 0 H ALA A 47 2.963 3.253 -24.589 1.00 23.10 H new ATOM 0 HA ALA A 47 2.645 0.468 -25.501 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.223 0.623 -25.076 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.159 0.715 -23.565 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.464 2.193 -24.273 1.00 61.02 H new ATOM 684 N ASP A 48 1.108 1.433 -27.462 1.00 43.44 N ATOM 685 CA ASP A 48 0.748 1.929 -28.790 1.00 51.31 C ATOM 686 C ASP A 48 -0.084 3.197 -28.698 1.00 41.22 C ATOM 687 O ASP A 48 -0.714 3.472 -27.669 1.00 41.42 O ATOM 688 CB ASP A 48 -0.048 0.865 -29.553 1.00 34.15 C ATOM 689 CG ASP A 48 0.732 -0.421 -29.749 1.00 34.52 C ATOM 690 OD1 ASP A 48 0.834 -1.208 -28.786 1.00 44.10 O ATOM 691 OD2 ASP A 48 1.243 -0.651 -30.866 1.00 61.52 O ATOM 0 H ASP A 48 0.702 0.526 -27.234 1.00 43.44 H new ATOM 0 HA ASP A 48 1.673 2.153 -29.320 1.00 51.31 H new ATOM 0 HB2 ASP A 48 -0.969 0.648 -29.011 1.00 34.15 H new ATOM 0 HB3 ASP A 48 -0.337 1.262 -30.526 1.00 34.15 H new ATOM 696 N ARG A 49 -0.109 3.952 -29.790 1.00 53.53 N ATOM 697 CA ARG A 49 -0.927 5.153 -29.869 1.00 35.31 C ATOM 698 C ARG A 49 -2.388 4.783 -29.630 1.00 63.41 C ATOM 699 O ARG A 49 -3.126 5.511 -28.979 1.00 64.05 O ATOM 700 CB ARG A 49 -0.765 5.831 -31.236 1.00 64.50 C ATOM 701 CG ARG A 49 -1.403 7.215 -31.309 1.00 25.32 C ATOM 702 CD ARG A 49 -1.428 7.764 -32.733 1.00 61.13 C ATOM 703 NE ARG A 49 -0.092 7.853 -33.335 1.00 44.12 N ATOM 704 CZ ARG A 49 0.248 8.741 -34.271 1.00 64.24 C ATOM 705 NH1 ARG A 49 -0.623 9.667 -34.651 1.00 24.55 N ATOM 706 NH2 ARG A 49 1.462 8.716 -34.811 1.00 74.33 N ATOM 0 H ARG A 49 0.429 3.752 -30.633 1.00 53.53 H new ATOM 0 HA ARG A 49 -0.601 5.857 -29.104 1.00 35.31 H new ATOM 0 HB2 ARG A 49 0.297 5.917 -31.466 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -1.207 5.195 -32.003 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -2.421 7.165 -30.923 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -0.852 7.902 -30.666 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -2.058 7.125 -33.352 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -1.885 8.754 -32.727 1.00 61.13 H new ATOM 0 HE ARG A 49 0.620 7.195 -33.018 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -1.550 9.699 -34.228 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -0.365 10.347 -35.366 1.00 24.55 H new ATOM 0 HH21 ARG A 49 2.140 8.015 -34.510 1.00 74.33 H new ATOM 0 HH22 ARG A 49 1.716 9.397 -35.526 1.00 74.33 H new ATOM 720 N ALA A 50 -2.789 3.629 -30.149 1.00 72.03 N ATOM 721 CA ALA A 50 -4.132 3.108 -29.918 1.00 51.03 C ATOM 722 C ALA A 50 -4.350 2.832 -28.429 1.00 12.03 C ATOM 723 O ALA A 50 -5.427 3.076 -27.895 1.00 12.24 O ATOM 724 CB ALA A 50 -4.352 1.840 -30.735 1.00 12.12 C ATOM 0 H ALA A 50 -2.202 3.034 -30.734 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.857 3.857 -30.237 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -5.358 1.461 -30.554 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -4.234 2.065 -31.795 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -3.622 1.086 -30.441 1.00 12.12 H new ATOM 730 N ALA A 51 -3.297 2.359 -27.766 1.00 52.32 N ATOM 731 CA ALA A 51 -3.357 1.977 -26.353 1.00 4.44 C ATOM 732 C ALA A 51 -3.536 3.198 -25.453 1.00 42.22 C ATOM 733 O ALA A 51 -4.225 3.134 -24.415 1.00 11.11 O ATOM 734 CB ALA A 51 -2.092 1.222 -25.972 1.00 13.05 C ATOM 0 H ALA A 51 -2.379 2.229 -28.190 1.00 52.32 H new ATOM 0 HA ALA A 51 -4.223 1.330 -26.210 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -2.140 0.939 -24.920 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -2.005 0.325 -26.585 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -1.224 1.860 -26.137 1.00 13.05 H new ATOM 740 N CYS A 52 -2.859 4.289 -25.825 1.00 32.44 N ATOM 741 CA CYS A 52 -3.009 5.570 -25.135 1.00 51.42 C ATOM 742 C CYS A 52 -4.350 6.221 -25.474 1.00 23.32 C ATOM 743 O CYS A 52 -5.065 6.685 -24.583 1.00 3.22 O ATOM 744 CB CYS A 52 -1.855 6.521 -25.484 1.00 61.32 C ATOM 745 SG CYS A 52 -1.699 6.916 -27.241 1.00 33.32 S ATOM 0 H CYS A 52 -2.200 4.308 -26.603 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.982 5.373 -24.063 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.988 7.449 -24.928 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -0.921 6.076 -25.142 1.00 61.32 H new ATOM 0 HG CYS A 52 -2.601 6.265 -27.914 1.00 33.32 H new ATOM 751 N LEU A 53 -4.686 6.257 -26.769 1.00 43.35 N ATOM 752 CA LEU A 53 -5.933 6.868 -27.226 1.00 74.32 C ATOM 753 C LEU A 53 -7.133 6.155 -26.618 1.00 2.01 C ATOM 754 O LEU A 53 -8.154 6.781 -26.322 1.00 41.12 O ATOM 755 CB LEU A 53 -6.033 6.864 -28.762 1.00 44.01 C ATOM 756 CG LEU A 53 -5.009 7.750 -29.498 1.00 62.22 C ATOM 757 CD1 LEU A 53 -5.232 7.698 -31.009 1.00 70.12 C ATOM 758 CD2 LEU A 53 -5.068 9.192 -28.994 1.00 15.11 C ATOM 0 H LEU A 53 -4.110 5.870 -27.516 1.00 43.35 H new ATOM 0 HA LEU A 53 -5.933 7.906 -26.892 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -5.918 5.839 -29.113 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -7.035 7.187 -29.044 1.00 44.01 H new ATOM 0 HG LEU A 53 -4.014 7.358 -29.285 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -4.498 8.331 -31.507 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -5.122 6.671 -31.358 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -6.235 8.055 -31.241 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -4.335 9.795 -29.530 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -6.066 9.597 -29.165 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -4.845 9.214 -27.927 1.00 15.11 H new ATOM 770 N GLU A 54 -7.014 4.847 -26.431 1.00 54.41 N ATOM 771 CA GLU A 54 -8.059 4.091 -25.761 1.00 14.33 C ATOM 772 C GLU A 54 -8.000 4.317 -24.251 1.00 52.22 C ATOM 773 O GLU A 54 -9.041 4.397 -23.608 1.00 22.30 O ATOM 774 CB GLU A 54 -7.988 2.598 -26.102 1.00 0.25 C ATOM 775 CG GLU A 54 -8.390 2.275 -27.540 1.00 41.53 C ATOM 776 CD GLU A 54 -8.607 0.787 -27.771 1.00 73.12 C ATOM 777 OE1 GLU A 54 -7.644 0.082 -28.134 1.00 65.32 O ATOM 778 OE2 GLU A 54 -9.748 0.317 -27.595 1.00 55.44 O ATOM 0 H GLU A 54 -6.212 4.293 -26.731 1.00 54.41 H new ATOM 0 HA GLU A 54 -9.019 4.456 -26.125 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -6.972 2.243 -25.930 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -8.637 2.048 -25.421 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -9.305 2.814 -27.786 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -7.616 2.634 -28.218 1.00 41.53 H new ATOM 785 N TYR A 55 -6.791 4.423 -23.674 1.00 63.34 N ATOM 786 CA TYR A 55 -6.670 4.837 -22.265 1.00 53.30 C ATOM 787 C TYR A 55 -7.515 6.087 -21.968 1.00 12.43 C ATOM 788 O TYR A 55 -8.384 6.056 -21.094 1.00 25.40 O ATOM 789 CB TYR A 55 -5.197 5.098 -21.891 1.00 54.33 C ATOM 790 CG TYR A 55 -5.026 5.981 -20.667 1.00 33.53 C ATOM 791 CD1 TYR A 55 -5.492 5.577 -19.422 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.419 7.231 -20.766 1.00 54.33 C ATOM 793 CE1 TYR A 55 -5.363 6.392 -18.316 1.00 5.14 C ATOM 794 CE2 TYR A 55 -4.281 8.045 -19.662 1.00 14.43 C ATOM 795 CZ TYR A 55 -4.757 7.625 -18.441 1.00 71.24 C ATOM 796 OH TYR A 55 -4.635 8.445 -17.341 1.00 1.32 O ATOM 0 H TYR A 55 -5.906 4.234 -24.145 1.00 63.34 H new ATOM 0 HA TYR A 55 -7.049 4.016 -21.656 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -4.702 4.144 -21.712 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.693 5.564 -22.738 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -5.962 4.610 -19.318 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -4.050 7.568 -21.724 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -5.735 6.066 -17.356 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -3.801 9.008 -19.755 1.00 14.43 H new ATOM 0 HH TYR A 55 -4.184 9.275 -17.600 1.00 1.32 H new ATOM 806 N ILE A 56 -7.256 7.180 -22.688 1.00 72.14 N ATOM 807 CA ILE A 56 -7.982 8.435 -22.462 1.00 54.34 C ATOM 808 C ILE A 56 -9.477 8.259 -22.726 1.00 35.30 C ATOM 809 O ILE A 56 -10.313 8.793 -21.992 1.00 14.25 O ATOM 810 CB ILE A 56 -7.423 9.612 -23.318 1.00 50.34 C ATOM 811 CG1 ILE A 56 -8.395 10.809 -23.306 1.00 13.53 C ATOM 812 CG2 ILE A 56 -7.139 9.167 -24.748 1.00 54.41 C ATOM 813 CD1 ILE A 56 -7.870 12.035 -24.030 1.00 32.34 C ATOM 0 H ILE A 56 -6.555 7.224 -23.427 1.00 72.14 H new ATOM 0 HA ILE A 56 -7.832 8.693 -21.414 1.00 54.34 H new ATOM 0 HB ILE A 56 -6.481 9.930 -22.871 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -9.336 10.505 -23.763 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -8.614 11.076 -22.272 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -6.750 10.009 -25.321 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -6.403 8.363 -24.740 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -8.061 8.810 -25.208 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -8.610 12.833 -23.977 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -6.944 12.367 -23.560 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -7.678 11.787 -25.074 1.00 32.34 H new ATOM 825 N GLU A 57 -9.803 7.484 -23.754 1.00 31.32 N ATOM 826 CA GLU A 57 -11.192 7.199 -24.108 1.00 13.01 C ATOM 827 C GLU A 57 -11.907 6.495 -22.951 1.00 51.21 C ATOM 828 O GLU A 57 -13.038 6.840 -22.600 1.00 71.31 O ATOM 829 CB GLU A 57 -11.218 6.336 -25.376 1.00 52.35 C ATOM 830 CG GLU A 57 -12.612 5.938 -25.860 1.00 14.33 C ATOM 831 CD GLU A 57 -13.471 7.124 -26.264 1.00 72.01 C ATOM 832 OE1 GLU A 57 -13.177 7.749 -27.307 1.00 43.21 O ATOM 833 OE2 GLU A 57 -14.451 7.430 -25.553 1.00 53.13 O ATOM 0 H GLU A 57 -9.118 7.037 -24.363 1.00 31.32 H new ATOM 0 HA GLU A 57 -11.719 8.133 -24.301 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -10.713 6.878 -26.176 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.642 5.429 -25.192 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.514 5.263 -26.710 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.119 5.384 -25.070 1.00 14.33 H new ATOM 840 N GLU A 58 -11.221 5.528 -22.346 1.00 12.22 N ATOM 841 CA GLU A 58 -11.756 4.781 -21.209 1.00 60.15 C ATOM 842 C GLU A 58 -11.573 5.550 -19.899 1.00 33.10 C ATOM 843 O GLU A 58 -12.187 5.214 -18.884 1.00 31.32 O ATOM 844 CB GLU A 58 -11.102 3.392 -21.130 1.00 74.11 C ATOM 845 CG GLU A 58 -11.727 2.378 -22.084 1.00 63.14 C ATOM 846 CD GLU A 58 -11.332 0.948 -21.769 1.00 0.13 C ATOM 847 OE1 GLU A 58 -12.016 0.304 -20.942 1.00 74.42 O ATOM 848 OE2 GLU A 58 -10.355 0.449 -22.355 1.00 52.44 O ATOM 0 H GLU A 58 -10.284 5.241 -22.628 1.00 12.22 H new ATOM 0 HA GLU A 58 -12.827 4.652 -21.362 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -10.039 3.485 -21.354 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -11.181 3.018 -20.109 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -12.812 2.467 -22.041 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -11.428 2.615 -23.105 1.00 63.14 H new ATOM 855 N HIS A 59 -10.721 6.573 -19.933 1.00 11.51 N ATOM 856 CA HIS A 59 -10.518 7.473 -18.793 1.00 45.14 C ATOM 857 C HIS A 59 -9.980 6.704 -17.579 1.00 52.43 C ATOM 858 O HIS A 59 -10.299 7.035 -16.438 1.00 13.30 O ATOM 859 CB HIS A 59 -11.846 8.194 -18.450 1.00 40.10 C ATOM 860 CG HIS A 59 -11.682 9.466 -17.664 1.00 63.15 C ATOM 861 ND1 HIS A 59 -11.946 10.709 -18.195 1.00 32.20 N ATOM 862 CD2 HIS A 59 -11.303 9.686 -16.382 1.00 71.52 C ATOM 863 CE1 HIS A 59 -11.732 11.635 -17.281 1.00 40.20 C ATOM 864 NE2 HIS A 59 -11.341 11.040 -16.171 1.00 25.42 N ATOM 0 H HIS A 59 -10.152 6.803 -20.748 1.00 11.51 H new ATOM 0 HA HIS A 59 -9.774 8.222 -19.064 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -12.371 8.421 -19.378 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -12.479 7.511 -17.884 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -11.023 8.934 -15.660 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -11.856 12.699 -17.418 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -11.105 11.511 -15.297 1.00 25.42 H new