USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 511 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 THR OG1 : rot 69:sc= -3.42! USER MOD Single : A 18 MET CE :methyl -174:sc= 0 (180deg=-0.00481) USER MOD Single : A 24 ASN : amide:sc= -1.46 K(o=-1.5,f=-3) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.195 K(o=-0.2,f=-1.4!) USER MOD Single : A 34 HIS : no HD1:sc= -1.54 K(o=-1.5,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.666 K(o=-0.67,f=-2.6!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 150:sc= -0.012 USER MOD Single : A 51 HIS : no HD1:sc= -4.77! C(o=-4.8!,f=-5.2!) USER MOD Single : A 52 LYS NZ :NH3+ 155:sc= -0.0308 (180deg=-0.243) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.289 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.106 -0.173 8.824 1.00 1.88 N ATOM 203 CA GLY A 13 8.270 0.867 7.764 1.00 1.58 C ATOM 204 C GLY A 13 8.514 0.188 6.413 1.00 1.39 C ATOM 205 O GLY A 13 9.518 0.420 5.766 1.00 2.63 O ATOM 0 HA2 GLY A 13 7.379 1.492 7.713 1.00 1.58 H new ATOM 0 HA3 GLY A 13 9.106 1.523 8.009 1.00 1.58 H new ATOM 209 N GLY A 14 7.602 -0.649 5.988 1.00 1.50 N ATOM 210 CA GLY A 14 7.770 -1.352 4.683 1.00 1.19 C ATOM 211 C GLY A 14 6.456 -1.306 3.907 1.00 0.97 C ATOM 212 O GLY A 14 6.051 -2.276 3.294 1.00 1.00 O ATOM 0 H GLY A 14 6.745 -0.876 6.492 1.00 1.50 H new ATOM 0 HA2 GLY A 14 8.564 -0.881 4.103 1.00 1.19 H new ATOM 0 HA3 GLY A 14 8.069 -2.387 4.851 1.00 1.19 H new ATOM 216 N ILE A 15 5.787 -0.183 3.932 1.00 0.92 N ATOM 217 CA ILE A 15 4.496 -0.053 3.201 1.00 0.76 C ATOM 218 C ILE A 15 4.747 -0.037 1.699 1.00 0.61 C ATOM 219 O ILE A 15 4.294 -0.899 0.974 1.00 0.62 O ATOM 220 CB ILE A 15 3.827 1.262 3.580 1.00 0.74 C ATOM 221 CG1 ILE A 15 3.710 1.378 5.099 1.00 0.96 C ATOM 222 CG2 ILE A 15 2.430 1.314 2.969 1.00 0.71 C ATOM 223 CD1 ILE A 15 2.962 2.671 5.433 1.00 1.41 C ATOM 0 H ILE A 15 6.084 0.655 4.432 1.00 0.92 H new ATOM 0 HA ILE A 15 3.860 -0.898 3.466 1.00 0.76 H new ATOM 0 HB ILE A 15 4.432 2.086 3.203 1.00 0.74 H new ATOM 0 HG12 ILE A 15 3.178 0.517 5.504 1.00 0.96 H new ATOM 0 HG13 ILE A 15 4.700 1.385 5.555 1.00 0.96 H new ATOM 0 HG21 ILE A 15 1.950 2.254 3.239 1.00 0.71 H new ATOM 0 HG22 ILE A 15 2.505 1.243 1.884 1.00 0.71 H new ATOM 0 HG23 ILE A 15 1.836 0.482 3.347 1.00 0.71 H new ATOM 0 HD11 ILE A 15 2.870 2.769 6.515 1.00 1.41 H new ATOM 0 HD12 ILE A 15 3.514 3.523 5.037 1.00 1.41 H new ATOM 0 HD13 ILE A 15 1.969 2.643 4.985 1.00 1.41 H new ATOM 235 N THR A 16 5.434 0.968 1.228 1.00 0.59 N ATOM 236 CA THR A 16 5.686 1.093 -0.231 1.00 0.55 C ATOM 237 C THR A 16 6.393 -0.156 -0.779 1.00 0.56 C ATOM 238 O THR A 16 6.314 -0.450 -1.956 1.00 0.57 O ATOM 239 CB THR A 16 6.556 2.324 -0.495 1.00 0.63 C ATOM 240 OG1 THR A 16 6.846 2.408 -1.883 1.00 0.75 O ATOM 241 CG2 THR A 16 7.862 2.216 0.296 1.00 0.65 C ATOM 0 H THR A 16 5.834 1.713 1.799 1.00 0.59 H new ATOM 0 HA THR A 16 4.726 1.197 -0.737 1.00 0.55 H new ATOM 0 HB THR A 16 6.020 3.219 -0.179 1.00 0.63 H new ATOM 0 HG1 THR A 16 6.027 2.626 -2.376 1.00 0.75 H new ATOM 0 HG21 THR A 16 8.477 3.095 0.104 1.00 0.65 H new ATOM 0 HG22 THR A 16 7.638 2.155 1.361 1.00 0.65 H new ATOM 0 HG23 THR A 16 8.402 1.321 -0.013 1.00 0.65 H new ATOM 249 N ASP A 17 7.095 -0.876 0.057 1.00 0.62 N ATOM 250 CA ASP A 17 7.826 -2.090 -0.422 1.00 0.67 C ATOM 251 C ASP A 17 6.864 -3.272 -0.582 1.00 0.63 C ATOM 252 O ASP A 17 6.663 -3.776 -1.671 1.00 0.72 O ATOM 253 CB ASP A 17 8.913 -2.458 0.589 1.00 0.78 C ATOM 254 CG ASP A 17 9.820 -1.250 0.829 1.00 2.05 C ATOM 255 OD1 ASP A 17 10.124 -0.563 -0.132 1.00 2.81 O ATOM 256 OD2 ASP A 17 10.194 -1.032 1.970 1.00 3.30 O ATOM 0 H ASP A 17 7.195 -0.676 1.052 1.00 0.62 H new ATOM 0 HA ASP A 17 8.274 -1.869 -1.391 1.00 0.67 H new ATOM 0 HB2 ASP A 17 8.459 -2.776 1.527 1.00 0.78 H new ATOM 0 HB3 ASP A 17 9.500 -3.298 0.218 1.00 0.78 H new ATOM 261 N MET A 18 6.291 -3.731 0.499 1.00 0.64 N ATOM 262 CA MET A 18 5.360 -4.900 0.431 1.00 0.68 C ATOM 263 C MET A 18 4.134 -4.586 -0.439 1.00 0.66 C ATOM 264 O MET A 18 3.422 -5.488 -0.850 1.00 0.74 O ATOM 265 CB MET A 18 4.901 -5.260 1.845 1.00 0.78 C ATOM 266 CG MET A 18 4.412 -6.713 1.871 1.00 1.58 C ATOM 267 SD MET A 18 4.880 -7.491 3.439 1.00 1.97 S ATOM 268 CE MET A 18 6.592 -7.880 2.997 1.00 2.16 C ATOM 0 H MET A 18 6.428 -3.345 1.433 1.00 0.64 H new ATOM 0 HA MET A 18 5.892 -5.738 -0.019 1.00 0.68 H new ATOM 0 HB2 MET A 18 5.722 -5.129 2.550 1.00 0.78 H new ATOM 0 HB3 MET A 18 4.101 -4.590 2.160 1.00 0.78 H new ATOM 0 HG2 MET A 18 3.329 -6.744 1.748 1.00 1.58 H new ATOM 0 HG3 MET A 18 4.844 -7.266 1.037 1.00 1.58 H new ATOM 0 HE1 MET A 18 7.049 -8.468 3.793 1.00 2.16 H new ATOM 0 HE2 MET A 18 6.607 -8.452 2.069 1.00 2.16 H new ATOM 0 HE3 MET A 18 7.152 -6.955 2.863 1.00 2.16 H new ATOM 278 N LEU A 19 3.880 -3.334 -0.739 1.00 0.59 N ATOM 279 CA LEU A 19 2.704 -2.996 -1.593 1.00 0.63 C ATOM 280 C LEU A 19 3.122 -3.137 -3.050 1.00 0.60 C ATOM 281 O LEU A 19 2.366 -3.586 -3.890 1.00 0.63 O ATOM 282 CB LEU A 19 2.249 -1.560 -1.321 1.00 0.68 C ATOM 283 CG LEU A 19 0.729 -1.474 -1.462 1.00 0.75 C ATOM 284 CD1 LEU A 19 0.074 -1.717 -0.101 1.00 2.06 C ATOM 285 CD2 LEU A 19 0.340 -0.085 -1.971 1.00 1.52 C ATOM 0 H LEU A 19 4.436 -2.537 -0.429 1.00 0.59 H new ATOM 0 HA LEU A 19 1.875 -3.667 -1.369 1.00 0.63 H new ATOM 0 HB2 LEU A 19 2.550 -1.255 -0.319 1.00 0.68 H new ATOM 0 HB3 LEU A 19 2.730 -0.876 -2.020 1.00 0.68 H new ATOM 0 HG LEU A 19 0.389 -2.230 -2.170 1.00 0.75 H new ATOM 0 HD11 LEU A 19 -1.010 -1.655 -0.202 1.00 2.06 H new ATOM 0 HD12 LEU A 19 0.349 -2.707 0.263 1.00 2.06 H new ATOM 0 HD13 LEU A 19 0.416 -0.962 0.607 1.00 2.06 H new ATOM 0 HD21 LEU A 19 -0.744 -0.025 -2.071 1.00 1.52 H new ATOM 0 HD22 LEU A 19 0.682 0.671 -1.264 1.00 1.52 H new ATOM 0 HD23 LEU A 19 0.804 0.090 -2.941 1.00 1.52 H new ATOM 297 N VAL A 20 4.341 -2.771 -3.340 1.00 0.58 N ATOM 298 CA VAL A 20 4.857 -2.890 -4.728 1.00 0.59 C ATOM 299 C VAL A 20 5.227 -4.358 -5.017 1.00 0.58 C ATOM 300 O VAL A 20 5.478 -4.721 -6.150 1.00 0.63 O ATOM 301 CB VAL A 20 6.093 -1.995 -4.870 1.00 0.60 C ATOM 302 CG1 VAL A 20 6.668 -2.116 -6.280 1.00 0.70 C ATOM 303 CG2 VAL A 20 5.694 -0.540 -4.614 1.00 0.69 C ATOM 0 H VAL A 20 5.006 -2.391 -2.666 1.00 0.58 H new ATOM 0 HA VAL A 20 4.095 -2.576 -5.441 1.00 0.59 H new ATOM 0 HB VAL A 20 6.846 -2.309 -4.147 1.00 0.60 H new ATOM 0 HG11 VAL A 20 7.546 -1.476 -6.371 1.00 0.70 H new ATOM 0 HG12 VAL A 20 6.952 -3.151 -6.470 1.00 0.70 H new ATOM 0 HG13 VAL A 20 5.917 -1.807 -7.007 1.00 0.70 H new ATOM 0 HG21 VAL A 20 6.570 0.101 -4.714 1.00 0.69 H new ATOM 0 HG22 VAL A 20 4.938 -0.237 -5.339 1.00 0.69 H new ATOM 0 HG23 VAL A 20 5.289 -0.446 -3.607 1.00 0.69 H new ATOM 313 N GLU A 21 5.261 -5.203 -4.007 1.00 0.61 N ATOM 314 CA GLU A 21 5.609 -6.636 -4.236 1.00 0.65 C ATOM 315 C GLU A 21 4.349 -7.401 -4.645 1.00 0.76 C ATOM 316 O GLU A 21 4.303 -8.024 -5.692 1.00 0.68 O ATOM 317 CB GLU A 21 6.176 -7.236 -2.947 1.00 0.76 C ATOM 318 CG GLU A 21 7.681 -6.976 -2.881 1.00 1.80 C ATOM 319 CD GLU A 21 8.418 -8.034 -3.703 1.00 2.34 C ATOM 320 OE1 GLU A 21 8.479 -9.167 -3.256 1.00 2.70 O ATOM 321 OE2 GLU A 21 8.910 -7.693 -4.767 1.00 3.71 O ATOM 0 H GLU A 21 5.062 -4.956 -3.037 1.00 0.61 H new ATOM 0 HA GLU A 21 6.355 -6.710 -5.027 1.00 0.65 H new ATOM 0 HB2 GLU A 21 5.682 -6.796 -2.081 1.00 0.76 H new ATOM 0 HB3 GLU A 21 5.980 -8.308 -2.915 1.00 0.76 H new ATOM 0 HG2 GLU A 21 7.906 -5.981 -3.264 1.00 1.80 H new ATOM 0 HG3 GLU A 21 8.020 -7.003 -1.846 1.00 1.80 H new ATOM 328 N LEU A 22 3.317 -7.349 -3.833 1.00 1.07 N ATOM 329 CA LEU A 22 2.048 -8.066 -4.174 1.00 1.31 C ATOM 330 C LEU A 22 1.538 -7.536 -5.528 1.00 1.25 C ATOM 331 O LEU A 22 0.933 -8.258 -6.298 1.00 1.28 O ATOM 332 CB LEU A 22 1.049 -7.883 -2.981 1.00 1.87 C ATOM 333 CG LEU A 22 -0.363 -7.366 -3.361 1.00 1.20 C ATOM 334 CD1 LEU A 22 -0.282 -5.942 -3.919 1.00 1.97 C ATOM 335 CD2 LEU A 22 -1.034 -8.296 -4.382 1.00 1.68 C ATOM 0 H LEU A 22 3.301 -6.840 -2.949 1.00 1.07 H new ATOM 0 HA LEU A 22 2.186 -9.140 -4.300 1.00 1.31 H new ATOM 0 HB2 LEU A 22 0.941 -8.841 -2.472 1.00 1.87 H new ATOM 0 HB3 LEU A 22 1.490 -7.189 -2.265 1.00 1.87 H new ATOM 0 HG LEU A 22 -0.970 -7.355 -2.456 1.00 1.20 H new ATOM 0 HD11 LEU A 22 -1.282 -5.596 -4.180 1.00 1.97 H new ATOM 0 HD12 LEU A 22 0.146 -5.280 -3.166 1.00 1.97 H new ATOM 0 HD13 LEU A 22 0.348 -5.935 -4.808 1.00 1.97 H new ATOM 0 HD21 LEU A 22 -2.023 -7.910 -4.631 1.00 1.68 H new ATOM 0 HD22 LEU A 22 -0.425 -8.344 -5.285 1.00 1.68 H new ATOM 0 HD23 LEU A 22 -1.131 -9.295 -3.956 1.00 1.68 H new ATOM 347 N ALA A 23 1.799 -6.286 -5.820 1.00 1.27 N ATOM 348 CA ALA A 23 1.357 -5.707 -7.120 1.00 1.42 C ATOM 349 C ALA A 23 2.400 -6.044 -8.186 1.00 1.17 C ATOM 350 O ALA A 23 2.084 -6.200 -9.349 1.00 1.29 O ATOM 351 CB ALA A 23 1.211 -4.192 -6.987 1.00 1.79 C ATOM 0 H ALA A 23 2.301 -5.641 -5.210 1.00 1.27 H new ATOM 0 HA ALA A 23 0.392 -6.125 -7.407 1.00 1.42 H new ATOM 0 HB1 ALA A 23 0.888 -3.773 -7.940 1.00 1.79 H new ATOM 0 HB2 ALA A 23 0.471 -3.964 -6.220 1.00 1.79 H new ATOM 0 HB3 ALA A 23 2.170 -3.757 -6.706 1.00 1.79 H new ATOM 357 N ASN A 24 3.644 -6.195 -7.786 1.00 0.96 N ATOM 358 CA ASN A 24 4.717 -6.566 -8.761 1.00 1.03 C ATOM 359 C ASN A 24 4.332 -7.889 -9.442 1.00 1.02 C ATOM 360 O ASN A 24 4.797 -8.194 -10.522 1.00 1.52 O ATOM 361 CB ASN A 24 6.048 -6.735 -8.017 1.00 0.98 C ATOM 362 CG ASN A 24 6.960 -5.540 -8.308 1.00 2.06 C ATOM 363 OD1 ASN A 24 6.489 -4.450 -8.566 1.00 3.22 O ATOM 364 ND2 ASN A 24 8.256 -5.701 -8.276 1.00 2.45 N ATOM 0 H ASN A 24 3.960 -6.076 -6.823 1.00 0.96 H new ATOM 0 HA ASN A 24 4.825 -5.783 -9.512 1.00 1.03 H new ATOM 0 HB2 ASN A 24 5.868 -6.814 -6.945 1.00 0.98 H new ATOM 0 HB3 ASN A 24 6.534 -7.660 -8.328 1.00 0.98 H new ATOM 0 HD21 ASN A 24 8.873 -4.912 -8.468 1.00 2.45 H new ATOM 0 HD22 ASN A 24 8.651 -6.616 -8.059 1.00 2.45 H new ATOM 371 N PHE A 25 3.471 -8.662 -8.801 1.00 0.72 N ATOM 372 CA PHE A 25 2.991 -9.971 -9.354 1.00 0.90 C ATOM 373 C PHE A 25 2.770 -9.892 -10.874 1.00 1.41 C ATOM 374 O PHE A 25 3.336 -10.654 -11.634 1.00 1.95 O ATOM 375 CB PHE A 25 1.645 -10.290 -8.689 1.00 0.70 C ATOM 376 CG PHE A 25 1.792 -10.740 -7.240 1.00 0.99 C ATOM 377 CD1 PHE A 25 3.045 -10.819 -6.603 1.00 2.45 C ATOM 378 CD2 PHE A 25 0.636 -11.082 -6.529 1.00 1.46 C ATOM 379 CE1 PHE A 25 3.125 -11.236 -5.270 1.00 2.84 C ATOM 380 CE2 PHE A 25 0.718 -11.498 -5.200 1.00 1.56 C ATOM 381 CZ PHE A 25 1.962 -11.576 -4.568 1.00 1.84 C ATOM 0 H PHE A 25 3.074 -8.427 -7.891 1.00 0.72 H new ATOM 0 HA PHE A 25 3.740 -10.737 -9.155 1.00 0.90 H new ATOM 0 HB2 PHE A 25 1.008 -9.406 -8.727 1.00 0.70 H new ATOM 0 HB3 PHE A 25 1.141 -11.071 -9.258 1.00 0.70 H new ATOM 0 HD1 PHE A 25 3.943 -10.558 -7.143 1.00 2.45 H new ATOM 0 HD2 PHE A 25 -0.328 -11.023 -7.013 1.00 1.46 H new ATOM 0 HE1 PHE A 25 4.086 -11.296 -4.781 1.00 2.84 H new ATOM 0 HE2 PHE A 25 -0.180 -11.760 -4.660 1.00 1.56 H new ATOM 0 HZ PHE A 25 2.026 -11.898 -3.539 1.00 1.84 H new ATOM 391 N GLU A 26 1.944 -8.974 -11.309 1.00 1.69 N ATOM 392 CA GLU A 26 1.666 -8.829 -12.773 1.00 2.38 C ATOM 393 C GLU A 26 1.126 -10.148 -13.345 1.00 2.30 C ATOM 394 O GLU A 26 1.176 -10.377 -14.539 1.00 2.89 O ATOM 395 CB GLU A 26 2.960 -8.455 -13.499 1.00 2.95 C ATOM 396 CG GLU A 26 2.630 -7.608 -14.729 1.00 3.90 C ATOM 397 CD GLU A 26 2.717 -6.124 -14.366 1.00 5.36 C ATOM 398 OE1 GLU A 26 3.581 -5.777 -13.578 1.00 5.74 O ATOM 399 OE2 GLU A 26 1.920 -5.360 -14.884 1.00 6.63 O ATOM 0 H GLU A 26 1.447 -8.314 -10.710 1.00 1.69 H new ATOM 0 HA GLU A 26 0.920 -8.048 -12.917 1.00 2.38 H new ATOM 0 HB2 GLU A 26 3.618 -7.901 -12.829 1.00 2.95 H new ATOM 0 HB3 GLU A 26 3.495 -9.356 -13.798 1.00 2.95 H new ATOM 0 HG2 GLU A 26 3.324 -7.837 -15.538 1.00 3.90 H new ATOM 0 HG3 GLU A 26 1.630 -7.847 -15.090 1.00 3.90 H new ATOM 406 N LYS A 27 0.608 -11.015 -12.505 1.00 1.74 N ATOM 407 CA LYS A 27 0.062 -12.320 -12.988 1.00 1.73 C ATOM 408 C LYS A 27 -0.359 -13.154 -11.776 1.00 1.31 C ATOM 409 O LYS A 27 -1.447 -13.697 -11.730 1.00 1.95 O ATOM 410 CB LYS A 27 1.139 -13.081 -13.783 1.00 2.57 C ATOM 411 CG LYS A 27 0.528 -13.648 -15.068 1.00 3.59 C ATOM 412 CD LYS A 27 -0.188 -14.964 -14.758 1.00 4.20 C ATOM 413 CE LYS A 27 0.771 -16.133 -14.990 1.00 3.96 C ATOM 414 NZ LYS A 27 0.100 -17.408 -14.609 1.00 4.56 N ATOM 0 H LYS A 27 0.541 -10.870 -11.498 1.00 1.74 H new ATOM 0 HA LYS A 27 -0.795 -12.140 -13.638 1.00 1.73 H new ATOM 0 HB2 LYS A 27 1.965 -12.413 -14.026 1.00 2.57 H new ATOM 0 HB3 LYS A 27 1.549 -13.889 -13.177 1.00 2.57 H new ATOM 0 HG2 LYS A 27 -0.174 -12.932 -15.496 1.00 3.59 H new ATOM 0 HG3 LYS A 27 1.308 -13.813 -15.812 1.00 3.59 H new ATOM 0 HD2 LYS A 27 -0.538 -14.966 -13.726 1.00 4.20 H new ATOM 0 HD3 LYS A 27 -1.068 -15.070 -15.393 1.00 4.20 H new ATOM 0 HE2 LYS A 27 1.073 -16.167 -16.037 1.00 3.96 H new ATOM 0 HE3 LYS A 27 1.678 -15.996 -14.401 1.00 3.96 H new ATOM 0 HZ1 LYS A 27 0.751 -18.203 -14.766 1.00 4.56 H new ATOM 0 HZ2 LYS A 27 -0.167 -17.373 -13.605 1.00 4.56 H new ATOM 0 HZ3 LYS A 27 -0.753 -17.539 -15.190 1.00 4.56 H new ATOM 428 N ASN A 28 0.501 -13.252 -10.794 1.00 1.71 N ATOM 429 CA ASN A 28 0.172 -14.042 -9.574 1.00 2.90 C ATOM 430 C ASN A 28 -0.996 -13.387 -8.828 1.00 3.11 C ATOM 431 O ASN A 28 -1.693 -14.037 -8.070 1.00 4.26 O ATOM 432 CB ASN A 28 1.395 -14.095 -8.657 1.00 3.79 C ATOM 433 CG ASN A 28 1.387 -15.404 -7.866 1.00 5.15 C ATOM 434 OD1 ASN A 28 1.015 -16.438 -8.385 1.00 5.72 O ATOM 435 ND2 ASN A 28 1.784 -15.404 -6.624 1.00 6.20 N ATOM 0 H ASN A 28 1.423 -12.815 -10.787 1.00 1.71 H new ATOM 0 HA ASN A 28 -0.111 -15.053 -9.867 1.00 2.90 H new ATOM 0 HB2 ASN A 28 2.308 -14.021 -9.247 1.00 3.79 H new ATOM 0 HB3 ASN A 28 1.387 -13.246 -7.974 1.00 3.79 H new ATOM 0 HD21 ASN A 28 1.782 -16.272 -6.088 1.00 6.20 H new ATOM 0 HD22 ASN A 28 2.096 -14.536 -6.188 1.00 6.20 H new ATOM 442 N VAL A 29 -1.219 -12.112 -9.038 1.00 2.44 N ATOM 443 CA VAL A 29 -2.345 -11.425 -8.345 1.00 3.33 C ATOM 444 C VAL A 29 -3.667 -11.943 -8.934 1.00 4.95 C ATOM 445 O VAL A 29 -3.678 -12.739 -9.853 1.00 5.86 O ATOM 446 CB VAL A 29 -2.159 -9.875 -8.485 1.00 1.99 C ATOM 447 CG1 VAL A 29 -3.305 -9.202 -9.252 1.00 2.55 C ATOM 448 CG2 VAL A 29 -2.090 -9.247 -7.091 1.00 1.58 C ATOM 0 H VAL A 29 -0.668 -11.521 -9.660 1.00 2.44 H new ATOM 0 HA VAL A 29 -2.361 -11.642 -7.277 1.00 3.33 H new ATOM 0 HB VAL A 29 -1.238 -9.718 -9.047 1.00 1.99 H new ATOM 0 HG11 VAL A 29 -3.120 -8.130 -9.316 1.00 2.55 H new ATOM 0 HG12 VAL A 29 -3.366 -9.621 -10.257 1.00 2.55 H new ATOM 0 HG13 VAL A 29 -4.245 -9.377 -8.729 1.00 2.55 H new ATOM 0 HG21 VAL A 29 -1.961 -8.169 -7.184 1.00 1.58 H new ATOM 0 HG22 VAL A 29 -3.014 -9.457 -6.551 1.00 1.58 H new ATOM 0 HG23 VAL A 29 -1.247 -9.668 -6.544 1.00 1.58 H new ATOM 496 N ILE A 33 -5.825 -7.304 -14.313 1.00 1.95 N ATOM 497 CA ILE A 33 -4.693 -6.336 -14.371 1.00 2.16 C ATOM 498 C ILE A 33 -5.150 -4.969 -13.813 1.00 2.74 C ATOM 499 O ILE A 33 -4.386 -4.258 -13.188 1.00 3.63 O ATOM 500 CB ILE A 33 -4.196 -6.277 -15.844 1.00 3.35 C ATOM 501 CG1 ILE A 33 -2.702 -6.624 -15.898 1.00 3.31 C ATOM 502 CG2 ILE A 33 -4.432 -4.911 -16.495 1.00 5.09 C ATOM 503 CD1 ILE A 33 -2.483 -8.054 -15.396 1.00 2.86 C ATOM 0 HA ILE A 33 -3.855 -6.647 -13.748 1.00 2.16 H new ATOM 0 HB ILE A 33 -4.777 -7.006 -16.409 1.00 3.35 H new ATOM 0 HG12 ILE A 33 -2.333 -6.527 -16.919 1.00 3.31 H new ATOM 0 HG13 ILE A 33 -2.134 -5.923 -15.286 1.00 3.31 H new ATOM 0 HG21 ILE A 33 -4.066 -4.929 -17.521 1.00 5.09 H new ATOM 0 HG22 ILE A 33 -5.499 -4.687 -16.494 1.00 5.09 H new ATOM 0 HG23 ILE A 33 -3.900 -4.143 -15.933 1.00 5.09 H new ATOM 0 HD11 ILE A 33 -1.421 -8.295 -15.436 1.00 2.86 H new ATOM 0 HD12 ILE A 33 -2.835 -8.137 -14.368 1.00 2.86 H new ATOM 0 HD13 ILE A 33 -3.037 -8.750 -16.026 1.00 2.86 H new ATOM 515 N HIS A 34 -6.395 -4.621 -14.019 1.00 2.89 N ATOM 516 CA HIS A 34 -6.909 -3.324 -13.480 1.00 3.53 C ATOM 517 C HIS A 34 -6.915 -3.412 -11.952 1.00 2.81 C ATOM 518 O HIS A 34 -6.559 -2.474 -11.266 1.00 3.07 O ATOM 519 CB HIS A 34 -8.332 -3.044 -13.995 1.00 4.51 C ATOM 520 CG HIS A 34 -9.188 -4.277 -13.880 1.00 4.28 C ATOM 521 ND1 HIS A 34 -9.274 -5.210 -14.901 1.00 5.22 N ATOM 522 CD2 HIS A 34 -9.995 -4.746 -12.873 1.00 4.00 C ATOM 523 CE1 HIS A 34 -10.104 -6.183 -14.491 1.00 5.21 C ATOM 524 NE2 HIS A 34 -10.573 -5.951 -13.261 1.00 4.47 N ATOM 0 H HIS A 34 -7.077 -5.177 -14.536 1.00 2.89 H new ATOM 0 HA HIS A 34 -6.267 -2.509 -13.813 1.00 3.53 H new ATOM 0 HB2 HIS A 34 -8.778 -2.230 -13.423 1.00 4.51 H new ATOM 0 HB3 HIS A 34 -8.291 -2.718 -15.034 1.00 4.51 H new ATOM 0 HD2 HIS A 34 -10.157 -4.255 -11.925 1.00 4.00 H new ATOM 0 HE1 HIS A 34 -10.361 -7.048 -15.084 1.00 5.21 H new ATOM 0 HE2 HIS A 34 -11.216 -6.532 -12.723 1.00 4.47 H new ATOM 532 N LYS A 35 -7.297 -4.548 -11.421 1.00 2.28 N ATOM 533 CA LYS A 35 -7.305 -4.726 -9.939 1.00 1.89 C ATOM 534 C LYS A 35 -5.866 -4.617 -9.415 1.00 1.25 C ATOM 535 O LYS A 35 -5.636 -4.238 -8.284 1.00 1.16 O ATOM 536 CB LYS A 35 -7.870 -6.106 -9.590 1.00 2.47 C ATOM 537 CG LYS A 35 -9.399 -6.051 -9.594 1.00 3.27 C ATOM 538 CD LYS A 35 -9.890 -5.265 -8.375 1.00 3.63 C ATOM 539 CE LYS A 35 -11.114 -4.432 -8.761 1.00 5.41 C ATOM 540 NZ LYS A 35 -11.122 -3.166 -7.976 1.00 6.53 N ATOM 0 H LYS A 35 -7.604 -5.361 -11.954 1.00 2.28 H new ATOM 0 HA LYS A 35 -7.926 -3.957 -9.480 1.00 1.89 H new ATOM 0 HB2 LYS A 35 -7.521 -6.846 -10.310 1.00 2.47 H new ATOM 0 HB3 LYS A 35 -7.510 -6.420 -8.610 1.00 2.47 H new ATOM 0 HG2 LYS A 35 -9.753 -5.579 -10.510 1.00 3.27 H new ATOM 0 HG3 LYS A 35 -9.809 -7.061 -9.577 1.00 3.27 H new ATOM 0 HD2 LYS A 35 -10.144 -5.950 -7.566 1.00 3.63 H new ATOM 0 HD3 LYS A 35 -9.097 -4.615 -8.005 1.00 3.63 H new ATOM 0 HE2 LYS A 35 -11.094 -4.210 -9.828 1.00 5.41 H new ATOM 0 HE3 LYS A 35 -12.026 -4.997 -8.569 1.00 5.41 H new ATOM 0 HZ1 LYS A 35 -11.954 -2.600 -8.239 1.00 6.53 H new ATOM 0 HZ2 LYS A 35 -11.160 -3.387 -6.961 1.00 6.53 H new ATOM 0 HZ3 LYS A 35 -10.257 -2.625 -8.180 1.00 6.53 H new ATOM 554 N TYR A 36 -4.900 -4.947 -10.239 1.00 1.14 N ATOM 555 CA TYR A 36 -3.473 -4.859 -9.818 1.00 0.97 C ATOM 556 C TYR A 36 -3.119 -3.371 -9.614 1.00 0.99 C ATOM 557 O TYR A 36 -2.324 -3.026 -8.761 1.00 0.98 O ATOM 558 CB TYR A 36 -2.607 -5.543 -10.914 1.00 1.49 C ATOM 559 CG TYR A 36 -1.273 -4.850 -11.135 1.00 1.44 C ATOM 560 CD1 TYR A 36 -0.421 -4.597 -10.054 1.00 2.73 C ATOM 561 CD2 TYR A 36 -0.899 -4.461 -12.427 1.00 1.83 C ATOM 562 CE1 TYR A 36 0.805 -3.955 -10.266 1.00 2.86 C ATOM 563 CE2 TYR A 36 0.326 -3.820 -12.639 1.00 1.84 C ATOM 564 CZ TYR A 36 1.179 -3.567 -11.557 1.00 1.68 C ATOM 565 OH TYR A 36 2.387 -2.933 -11.765 1.00 1.93 O ATOM 0 H TYR A 36 -5.045 -5.276 -11.193 1.00 1.14 H new ATOM 0 HA TYR A 36 -3.284 -5.372 -8.875 1.00 0.97 H new ATOM 0 HB2 TYR A 36 -2.429 -6.581 -10.633 1.00 1.49 H new ATOM 0 HB3 TYR A 36 -3.162 -5.557 -11.852 1.00 1.49 H new ATOM 0 HD1 TYR A 36 -0.709 -4.897 -9.057 1.00 2.73 H new ATOM 0 HD2 TYR A 36 -1.557 -4.656 -13.261 1.00 1.83 H new ATOM 0 HE1 TYR A 36 1.463 -3.759 -9.432 1.00 2.86 H new ATOM 0 HE2 TYR A 36 0.614 -3.520 -13.636 1.00 1.84 H new ATOM 0 HH TYR A 36 2.492 -2.733 -12.719 1.00 1.93 H new ATOM 575 N ASN A 37 -3.716 -2.498 -10.388 1.00 1.19 N ATOM 576 CA ASN A 37 -3.432 -1.037 -10.243 1.00 1.27 C ATOM 577 C ASN A 37 -3.869 -0.551 -8.851 1.00 1.03 C ATOM 578 O ASN A 37 -3.470 0.504 -8.407 1.00 1.05 O ATOM 579 CB ASN A 37 -4.202 -0.262 -11.315 1.00 1.58 C ATOM 580 CG ASN A 37 -3.691 -0.663 -12.700 1.00 2.82 C ATOM 581 OD1 ASN A 37 -3.971 -1.746 -13.173 1.00 3.78 O ATOM 582 ND2 ASN A 37 -2.947 0.171 -13.374 1.00 3.75 N ATOM 0 H ASN A 37 -4.390 -2.736 -11.116 1.00 1.19 H new ATOM 0 HA ASN A 37 -2.362 -0.868 -10.361 1.00 1.27 H new ATOM 0 HB2 ASN A 37 -5.269 -0.471 -11.235 1.00 1.58 H new ATOM 0 HB3 ASN A 37 -4.075 0.810 -11.165 1.00 1.58 H new ATOM 0 HD21 ASN A 37 -2.601 -0.087 -14.298 1.00 3.75 H new ATOM 0 HD22 ASN A 37 -2.712 1.081 -12.977 1.00 3.75 H new ATOM 589 N ALA A 38 -4.689 -1.310 -8.168 1.00 0.90 N ATOM 590 CA ALA A 38 -5.163 -0.910 -6.807 1.00 0.86 C ATOM 591 C ALA A 38 -3.975 -0.683 -5.871 1.00 0.62 C ATOM 592 O ALA A 38 -3.933 0.264 -5.110 1.00 0.70 O ATOM 593 CB ALA A 38 -6.005 -2.049 -6.229 1.00 0.97 C ATOM 0 H ALA A 38 -5.055 -2.202 -8.500 1.00 0.90 H new ATOM 0 HA ALA A 38 -5.742 0.010 -6.892 1.00 0.86 H new ATOM 0 HB1 ALA A 38 -6.358 -1.772 -5.236 1.00 0.97 H new ATOM 0 HB2 ALA A 38 -6.860 -2.236 -6.879 1.00 0.97 H new ATOM 0 HB3 ALA A 38 -5.398 -2.951 -6.160 1.00 0.97 H new ATOM 599 N TYR A 39 -3.030 -1.575 -5.911 1.00 0.52 N ATOM 600 CA TYR A 39 -1.838 -1.476 -5.009 1.00 0.57 C ATOM 601 C TYR A 39 -0.788 -0.560 -5.633 1.00 0.59 C ATOM 602 O TYR A 39 0.011 0.039 -4.941 1.00 0.69 O ATOM 603 CB TYR A 39 -1.218 -2.870 -4.786 1.00 0.78 C ATOM 604 CG TYR A 39 -2.276 -3.949 -4.889 1.00 0.76 C ATOM 605 CD1 TYR A 39 -3.124 -4.206 -3.808 1.00 2.29 C ATOM 606 CD2 TYR A 39 -2.409 -4.677 -6.076 1.00 1.87 C ATOM 607 CE1 TYR A 39 -4.106 -5.195 -3.914 1.00 2.24 C ATOM 608 CE2 TYR A 39 -3.392 -5.666 -6.183 1.00 1.95 C ATOM 609 CZ TYR A 39 -4.241 -5.926 -5.101 1.00 0.79 C ATOM 610 OH TYR A 39 -5.212 -6.902 -5.204 1.00 0.84 O ATOM 0 H TYR A 39 -3.027 -2.381 -6.536 1.00 0.52 H new ATOM 0 HA TYR A 39 -2.163 -1.067 -4.052 1.00 0.57 H new ATOM 0 HB2 TYR A 39 -0.436 -3.048 -5.525 1.00 0.78 H new ATOM 0 HB3 TYR A 39 -0.745 -2.910 -3.805 1.00 0.78 H new ATOM 0 HD1 TYR A 39 -3.021 -3.642 -2.893 1.00 2.29 H new ATOM 0 HD2 TYR A 39 -1.753 -4.475 -6.910 1.00 1.87 H new ATOM 0 HE1 TYR A 39 -4.762 -5.396 -3.079 1.00 2.24 H new ATOM 0 HE2 TYR A 39 -3.496 -6.228 -7.099 1.00 1.95 H new ATOM 0 HH TYR A 39 -5.171 -7.312 -6.093 1.00 0.84 H new ATOM 620 N ARG A 40 -0.781 -0.455 -6.932 1.00 0.70 N ATOM 621 CA ARG A 40 0.214 0.417 -7.613 1.00 0.87 C ATOM 622 C ARG A 40 -0.109 1.889 -7.324 1.00 0.73 C ATOM 623 O ARG A 40 0.765 2.739 -7.324 1.00 0.70 O ATOM 624 CB ARG A 40 0.141 0.148 -9.115 1.00 1.17 C ATOM 625 CG ARG A 40 1.507 0.409 -9.756 1.00 1.69 C ATOM 626 CD ARG A 40 1.775 1.914 -9.801 1.00 1.10 C ATOM 627 NE ARG A 40 2.640 2.228 -10.981 1.00 1.57 N ATOM 628 CZ ARG A 40 2.798 3.465 -11.410 1.00 2.47 C ATOM 629 NH1 ARG A 40 2.204 4.478 -10.821 1.00 3.73 N ATOM 630 NH2 ARG A 40 3.561 3.688 -12.445 1.00 3.12 N ATOM 0 H ARG A 40 -1.427 -0.940 -7.555 1.00 0.70 H new ATOM 0 HA ARG A 40 1.218 0.203 -7.248 1.00 0.87 H new ATOM 0 HB2 ARG A 40 -0.164 -0.883 -9.295 1.00 1.17 H new ATOM 0 HB3 ARG A 40 -0.614 0.788 -9.572 1.00 1.17 H new ATOM 0 HG2 ARG A 40 2.289 -0.093 -9.186 1.00 1.69 H new ATOM 0 HG3 ARG A 40 1.532 -0.005 -10.764 1.00 1.69 H new ATOM 0 HD2 ARG A 40 0.834 2.460 -9.870 1.00 1.10 H new ATOM 0 HD3 ARG A 40 2.264 2.235 -8.881 1.00 1.10 H new ATOM 0 HE ARG A 40 3.118 1.468 -11.465 1.00 1.57 H new ATOM 0 HH11 ARG A 40 1.604 4.317 -10.012 1.00 3.73 H new ATOM 0 HH12 ARG A 40 2.343 5.425 -11.173 1.00 3.73 H new ATOM 0 HH21 ARG A 40 4.027 2.910 -12.912 1.00 3.12 H new ATOM 0 HH22 ARG A 40 3.691 4.640 -12.787 1.00 3.12 H new ATOM 644 N LYS A 41 -1.358 2.193 -7.073 1.00 0.75 N ATOM 645 CA LYS A 41 -1.752 3.604 -6.783 1.00 0.71 C ATOM 646 C LYS A 41 -1.496 3.916 -5.309 1.00 0.53 C ATOM 647 O LYS A 41 -0.894 4.920 -4.978 1.00 0.57 O ATOM 648 CB LYS A 41 -3.238 3.791 -7.093 1.00 0.85 C ATOM 649 CG LYS A 41 -3.424 3.998 -8.597 1.00 1.84 C ATOM 650 CD LYS A 41 -4.911 4.185 -8.906 1.00 2.24 C ATOM 651 CE LYS A 41 -5.104 4.337 -10.416 1.00 3.17 C ATOM 652 NZ LYS A 41 -6.548 4.175 -10.750 1.00 3.97 N ATOM 0 H LYS A 41 -2.125 1.520 -7.057 1.00 0.75 H new ATOM 0 HA LYS A 41 -1.162 4.279 -7.403 1.00 0.71 H new ATOM 0 HB2 LYS A 41 -3.802 2.918 -6.763 1.00 0.85 H new ATOM 0 HB3 LYS A 41 -3.629 4.649 -6.546 1.00 0.85 H new ATOM 0 HG2 LYS A 41 -2.860 4.871 -8.927 1.00 1.84 H new ATOM 0 HG3 LYS A 41 -3.033 3.140 -9.144 1.00 1.84 H new ATOM 0 HD2 LYS A 41 -5.479 3.330 -8.540 1.00 2.24 H new ATOM 0 HD3 LYS A 41 -5.293 5.066 -8.390 1.00 2.24 H new ATOM 0 HE2 LYS A 41 -4.752 5.316 -10.742 1.00 3.17 H new ATOM 0 HE3 LYS A 41 -4.511 3.592 -10.946 1.00 3.17 H new ATOM 0 HZ1 LYS A 41 -6.681 4.278 -11.776 1.00 3.97 H new ATOM 0 HZ2 LYS A 41 -6.869 3.232 -10.452 1.00 3.97 H new ATOM 0 HZ3 LYS A 41 -7.103 4.902 -10.255 1.00 3.97 H new ATOM 666 N ALA A 42 -1.949 3.063 -4.419 1.00 0.45 N ATOM 667 CA ALA A 42 -1.728 3.314 -2.962 1.00 0.48 C ATOM 668 C ALA A 42 -0.225 3.359 -2.675 1.00 0.45 C ATOM 669 O ALA A 42 0.224 4.042 -1.774 1.00 0.62 O ATOM 670 CB ALA A 42 -2.381 2.195 -2.138 1.00 0.65 C ATOM 0 H ALA A 42 -2.460 2.208 -4.640 1.00 0.45 H new ATOM 0 HA ALA A 42 -2.178 4.268 -2.686 1.00 0.48 H new ATOM 0 HB1 ALA A 42 -2.217 2.382 -1.077 1.00 0.65 H new ATOM 0 HB2 ALA A 42 -3.452 2.171 -2.341 1.00 0.65 H new ATOM 0 HB3 ALA A 42 -1.938 1.237 -2.410 1.00 0.65 H new ATOM 676 N ALA A 43 0.551 2.640 -3.445 1.00 0.44 N ATOM 677 CA ALA A 43 2.025 2.638 -3.235 1.00 0.49 C ATOM 678 C ALA A 43 2.599 3.962 -3.736 1.00 0.44 C ATOM 679 O ALA A 43 3.550 4.480 -3.187 1.00 0.52 O ATOM 680 CB ALA A 43 2.649 1.477 -4.008 1.00 0.61 C ATOM 0 H ALA A 43 0.223 2.053 -4.212 1.00 0.44 H new ATOM 0 HA ALA A 43 2.249 2.520 -2.175 1.00 0.49 H new ATOM 0 HB1 ALA A 43 3.728 1.476 -3.854 1.00 0.61 H new ATOM 0 HB2 ALA A 43 2.230 0.536 -3.651 1.00 0.61 H new ATOM 0 HB3 ALA A 43 2.434 1.590 -5.071 1.00 0.61 H new ATOM 686 N SER A 44 2.019 4.518 -4.771 1.00 0.46 N ATOM 687 CA SER A 44 2.521 5.819 -5.300 1.00 0.50 C ATOM 688 C SER A 44 2.306 6.902 -4.240 1.00 0.42 C ATOM 689 O SER A 44 3.127 7.781 -4.060 1.00 0.42 O ATOM 690 CB SER A 44 1.752 6.184 -6.570 1.00 0.66 C ATOM 691 OG SER A 44 2.582 6.976 -7.410 1.00 1.60 O ATOM 0 H SER A 44 1.221 4.126 -5.270 1.00 0.46 H new ATOM 0 HA SER A 44 3.582 5.739 -5.535 1.00 0.50 H new ATOM 0 HB2 SER A 44 1.442 5.280 -7.094 1.00 0.66 H new ATOM 0 HB3 SER A 44 0.845 6.732 -6.315 1.00 0.66 H new ATOM 0 HG SER A 44 2.093 7.210 -8.226 1.00 1.60 H new ATOM 697 N VAL A 45 1.203 6.838 -3.535 1.00 0.46 N ATOM 698 CA VAL A 45 0.917 7.854 -2.477 1.00 0.49 C ATOM 699 C VAL A 45 1.472 7.385 -1.121 1.00 0.50 C ATOM 700 O VAL A 45 1.395 8.106 -0.151 1.00 0.82 O ATOM 701 CB VAL A 45 -0.606 8.061 -2.375 1.00 0.66 C ATOM 702 CG1 VAL A 45 -1.285 6.719 -2.102 1.00 0.77 C ATOM 703 CG2 VAL A 45 -0.946 9.038 -1.233 1.00 0.71 C ATOM 0 H VAL A 45 0.486 6.122 -3.648 1.00 0.46 H new ATOM 0 HA VAL A 45 1.400 8.795 -2.742 1.00 0.49 H new ATOM 0 HB VAL A 45 -0.963 8.478 -3.316 1.00 0.66 H new ATOM 0 HG11 VAL A 45 -2.363 6.865 -2.030 1.00 0.77 H new ATOM 0 HG12 VAL A 45 -1.066 6.028 -2.916 1.00 0.77 H new ATOM 0 HG13 VAL A 45 -0.911 6.306 -1.165 1.00 0.77 H new ATOM 0 HG21 VAL A 45 -2.026 9.171 -1.177 1.00 0.71 H new ATOM 0 HG22 VAL A 45 -0.581 8.635 -0.288 1.00 0.71 H new ATOM 0 HG23 VAL A 45 -0.471 10.000 -1.424 1.00 0.71 H new ATOM 713 N ILE A 46 2.013 6.192 -1.038 1.00 0.46 N ATOM 714 CA ILE A 46 2.551 5.700 0.268 1.00 0.55 C ATOM 715 C ILE A 46 4.042 6.065 0.385 1.00 0.54 C ATOM 716 O ILE A 46 4.463 6.710 1.325 1.00 0.85 O ATOM 717 CB ILE A 46 2.328 4.156 0.342 1.00 0.80 C ATOM 718 CG1 ILE A 46 0.987 3.852 1.032 1.00 0.81 C ATOM 719 CG2 ILE A 46 3.440 3.415 1.113 1.00 1.62 C ATOM 720 CD1 ILE A 46 0.962 4.447 2.446 1.00 1.66 C ATOM 0 H ILE A 46 2.104 5.540 -1.817 1.00 0.46 H new ATOM 0 HA ILE A 46 2.032 6.171 1.103 1.00 0.55 H new ATOM 0 HB ILE A 46 2.337 3.801 -0.688 1.00 0.80 H new ATOM 0 HG12 ILE A 46 0.167 4.264 0.443 1.00 0.81 H new ATOM 0 HG13 ILE A 46 0.833 2.774 1.082 1.00 0.81 H new ATOM 0 HG21 ILE A 46 3.223 2.347 1.127 1.00 1.62 H new ATOM 0 HG22 ILE A 46 4.398 3.585 0.622 1.00 1.62 H new ATOM 0 HG23 ILE A 46 3.485 3.789 2.136 1.00 1.62 H new ATOM 0 HD11 ILE A 46 0.006 4.222 2.919 1.00 1.66 H new ATOM 0 HD12 ILE A 46 1.770 4.015 3.037 1.00 1.66 H new ATOM 0 HD13 ILE A 46 1.093 5.528 2.388 1.00 1.66 H new ATOM 732 N ALA A 47 4.840 5.602 -0.542 1.00 0.48 N ATOM 733 CA ALA A 47 6.312 5.853 -0.483 1.00 0.67 C ATOM 734 C ALA A 47 6.606 7.350 -0.319 1.00 0.69 C ATOM 735 O ALA A 47 7.492 7.729 0.425 1.00 0.90 O ATOM 736 CB ALA A 47 6.963 5.313 -1.755 1.00 0.82 C ATOM 0 H ALA A 47 4.532 5.055 -1.346 1.00 0.48 H new ATOM 0 HA ALA A 47 6.728 5.339 0.383 1.00 0.67 H new ATOM 0 HB1 ALA A 47 8.037 5.493 -1.718 1.00 0.82 H new ATOM 0 HB2 ALA A 47 6.777 4.242 -1.832 1.00 0.82 H new ATOM 0 HB3 ALA A 47 6.540 5.818 -2.623 1.00 0.82 H new ATOM 742 N LYS A 48 5.853 8.202 -0.971 1.00 0.57 N ATOM 743 CA LYS A 48 6.080 9.670 -0.805 1.00 0.68 C ATOM 744 C LYS A 48 5.671 10.024 0.625 1.00 0.79 C ATOM 745 O LYS A 48 6.312 10.801 1.305 1.00 0.95 O ATOM 746 CB LYS A 48 5.218 10.446 -1.809 1.00 0.67 C ATOM 747 CG LYS A 48 6.033 11.595 -2.407 1.00 1.59 C ATOM 748 CD LYS A 48 6.987 11.045 -3.468 1.00 2.30 C ATOM 749 CE LYS A 48 7.550 12.199 -4.298 1.00 2.82 C ATOM 750 NZ LYS A 48 6.669 12.440 -5.475 1.00 3.10 N ATOM 0 H LYS A 48 5.097 7.946 -1.606 1.00 0.57 H new ATOM 0 HA LYS A 48 7.123 9.930 -0.985 1.00 0.68 H new ATOM 0 HB2 LYS A 48 4.875 9.780 -2.601 1.00 0.67 H new ATOM 0 HB3 LYS A 48 4.329 10.837 -1.314 1.00 0.67 H new ATOM 0 HG2 LYS A 48 5.367 12.335 -2.850 1.00 1.59 H new ATOM 0 HG3 LYS A 48 6.596 12.102 -1.623 1.00 1.59 H new ATOM 0 HD2 LYS A 48 7.799 10.496 -2.992 1.00 2.30 H new ATOM 0 HD3 LYS A 48 6.462 10.341 -4.114 1.00 2.30 H new ATOM 0 HE2 LYS A 48 7.616 13.101 -3.689 1.00 2.82 H new ATOM 0 HE3 LYS A 48 8.561 11.963 -4.629 1.00 2.82 H new ATOM 0 HZ1 LYS A 48 7.051 13.225 -6.040 1.00 3.10 H new ATOM 0 HZ2 LYS A 48 6.628 11.581 -6.059 1.00 3.10 H new ATOM 0 HZ3 LYS A 48 5.712 12.683 -5.148 1.00 3.10 H new ATOM 764 N TYR A 49 4.619 9.405 1.085 1.00 0.81 N ATOM 765 CA TYR A 49 4.140 9.616 2.476 1.00 1.00 C ATOM 766 C TYR A 49 5.205 9.041 3.426 1.00 1.03 C ATOM 767 O TYR A 49 5.955 8.175 3.020 1.00 1.06 O ATOM 768 CB TYR A 49 2.825 8.829 2.623 1.00 1.28 C ATOM 769 CG TYR A 49 1.876 9.480 3.601 1.00 1.29 C ATOM 770 CD1 TYR A 49 1.709 10.870 3.622 1.00 2.38 C ATOM 771 CD2 TYR A 49 1.157 8.678 4.495 1.00 1.66 C ATOM 772 CE1 TYR A 49 0.830 11.450 4.536 1.00 2.77 C ATOM 773 CE2 TYR A 49 0.275 9.264 5.407 1.00 1.73 C ATOM 774 CZ TYR A 49 0.114 10.651 5.430 1.00 1.98 C ATOM 775 OH TYR A 49 -0.756 11.231 6.331 1.00 2.47 O ATOM 0 H TYR A 49 4.060 8.747 0.541 1.00 0.81 H new ATOM 0 HA TYR A 49 3.976 10.669 2.705 1.00 1.00 H new ATOM 0 HB2 TYR A 49 2.341 8.748 1.649 1.00 1.28 H new ATOM 0 HB3 TYR A 49 3.046 7.814 2.955 1.00 1.28 H new ATOM 0 HD1 TYR A 49 2.260 11.492 2.932 1.00 2.38 H new ATOM 0 HD2 TYR A 49 1.284 7.606 4.480 1.00 1.66 H new ATOM 0 HE1 TYR A 49 0.702 12.522 4.553 1.00 2.77 H new ATOM 0 HE2 TYR A 49 -0.282 8.644 6.094 1.00 1.73 H new ATOM 0 HH TYR A 49 -1.488 10.609 6.526 1.00 2.47 H new ATOM 785 N PRO A 50 5.264 9.506 4.666 1.00 1.15 N ATOM 786 CA PRO A 50 6.257 8.985 5.619 1.00 1.27 C ATOM 787 C PRO A 50 6.067 7.475 5.842 1.00 1.39 C ATOM 788 O PRO A 50 6.920 6.837 6.424 1.00 1.55 O ATOM 789 CB PRO A 50 6.020 9.771 6.915 1.00 1.42 C ATOM 790 CG PRO A 50 4.952 10.849 6.618 1.00 1.39 C ATOM 791 CD PRO A 50 4.387 10.565 5.219 1.00 1.28 C ATOM 0 HA PRO A 50 7.276 9.108 5.253 1.00 1.27 H new ATOM 0 HB2 PRO A 50 5.682 9.106 7.710 1.00 1.42 H new ATOM 0 HB3 PRO A 50 6.946 10.233 7.258 1.00 1.42 H new ATOM 0 HG2 PRO A 50 4.159 10.819 7.365 1.00 1.39 H new ATOM 0 HG3 PRO A 50 5.391 11.846 6.659 1.00 1.39 H new ATOM 0 HD2 PRO A 50 3.350 10.233 5.271 1.00 1.28 H new ATOM 0 HD3 PRO A 50 4.405 11.459 4.596 1.00 1.28 H new ATOM 799 N HIS A 51 4.961 6.895 5.389 1.00 1.40 N ATOM 800 CA HIS A 51 4.721 5.427 5.565 1.00 1.58 C ATOM 801 C HIS A 51 5.032 4.976 7.002 1.00 1.27 C ATOM 802 O HIS A 51 5.071 5.774 7.918 1.00 1.81 O ATOM 803 CB HIS A 51 5.550 4.626 4.533 1.00 2.02 C ATOM 804 CG HIS A 51 7.023 4.685 4.846 1.00 1.69 C ATOM 805 ND1 HIS A 51 7.857 5.651 4.306 1.00 2.09 N ATOM 806 CD2 HIS A 51 7.823 3.902 5.642 1.00 2.96 C ATOM 807 CE1 HIS A 51 9.097 5.427 4.779 1.00 2.68 C ATOM 808 NE2 HIS A 51 9.132 4.373 5.598 1.00 3.47 N ATOM 0 H HIS A 51 4.214 7.391 4.902 1.00 1.40 H new ATOM 0 HA HIS A 51 3.664 5.228 5.389 1.00 1.58 H new ATOM 0 HB2 HIS A 51 5.219 3.587 4.526 1.00 2.02 H new ATOM 0 HB3 HIS A 51 5.373 5.024 3.534 1.00 2.02 H new ATOM 0 HD2 HIS A 51 7.487 3.050 6.215 1.00 2.96 H new ATOM 0 HE1 HIS A 51 9.959 6.027 4.527 1.00 2.68 H new ATOM 0 HE2 HIS A 51 9.944 3.994 6.086 1.00 3.47 H new ATOM 816 N LYS A 52 5.226 3.696 7.201 1.00 1.00 N ATOM 817 CA LYS A 52 5.506 3.158 8.566 1.00 0.93 C ATOM 818 C LYS A 52 4.440 3.665 9.551 1.00 1.01 C ATOM 819 O LYS A 52 4.698 4.527 10.371 1.00 1.75 O ATOM 820 CB LYS A 52 6.896 3.607 9.026 1.00 1.23 C ATOM 821 CG LYS A 52 7.419 2.641 10.091 1.00 1.86 C ATOM 822 CD LYS A 52 7.045 3.161 11.481 1.00 2.42 C ATOM 823 CE LYS A 52 8.147 2.795 12.477 1.00 3.21 C ATOM 824 NZ LYS A 52 9.340 3.657 12.241 1.00 3.78 N ATOM 0 H LYS A 52 5.202 2.992 6.464 1.00 1.00 H new ATOM 0 HA LYS A 52 5.476 2.069 8.536 1.00 0.93 H new ATOM 0 HB2 LYS A 52 7.580 3.635 8.178 1.00 1.23 H new ATOM 0 HB3 LYS A 52 6.848 4.618 9.430 1.00 1.23 H new ATOM 0 HG2 LYS A 52 6.995 1.649 9.936 1.00 1.86 H new ATOM 0 HG3 LYS A 52 8.501 2.542 10.007 1.00 1.86 H new ATOM 0 HD2 LYS A 52 6.911 4.242 11.452 1.00 2.42 H new ATOM 0 HD3 LYS A 52 6.095 2.730 11.799 1.00 2.42 H new ATOM 0 HE2 LYS A 52 7.787 2.926 13.497 1.00 3.21 H new ATOM 0 HE3 LYS A 52 8.417 1.745 12.367 1.00 3.21 H new ATOM 0 HZ1 LYS A 52 9.895 3.729 13.117 1.00 3.78 H new ATOM 0 HZ2 LYS A 52 9.928 3.239 11.492 1.00 3.78 H new ATOM 0 HZ3 LYS A 52 9.030 4.606 11.949 1.00 3.78 H new ATOM 838 N ILE A 53 3.242 3.146 9.457 1.00 1.38 N ATOM 839 CA ILE A 53 2.146 3.606 10.363 1.00 1.62 C ATOM 840 C ILE A 53 1.937 2.596 11.494 1.00 1.76 C ATOM 841 O ILE A 53 2.405 1.475 11.436 1.00 1.84 O ATOM 842 CB ILE A 53 0.852 3.755 9.557 1.00 1.76 C ATOM 843 CG1 ILE A 53 0.504 2.422 8.886 1.00 2.29 C ATOM 844 CG2 ILE A 53 1.043 4.827 8.481 1.00 1.72 C ATOM 845 CD1 ILE A 53 -0.916 2.487 8.321 1.00 2.71 C ATOM 0 H ILE A 53 2.975 2.422 8.790 1.00 1.38 H new ATOM 0 HA ILE A 53 2.420 4.567 10.798 1.00 1.62 H new ATOM 0 HB ILE A 53 0.043 4.046 10.227 1.00 1.76 H new ATOM 0 HG12 ILE A 53 1.215 2.209 8.087 1.00 2.29 H new ATOM 0 HG13 ILE A 53 0.582 1.609 9.608 1.00 2.29 H new ATOM 0 HG21 ILE A 53 0.123 4.934 7.907 1.00 1.72 H new ATOM 0 HG22 ILE A 53 1.288 5.778 8.954 1.00 1.72 H new ATOM 0 HG23 ILE A 53 1.854 4.533 7.815 1.00 1.72 H new ATOM 0 HD11 ILE A 53 -1.162 1.538 7.844 1.00 2.71 H new ATOM 0 HD12 ILE A 53 -1.621 2.680 9.130 1.00 2.71 H new ATOM 0 HD13 ILE A 53 -0.979 3.289 7.586 1.00 2.71 H new ATOM 857 N LYS A 54 1.230 2.992 12.523 1.00 2.07 N ATOM 858 CA LYS A 54 0.976 2.071 13.670 1.00 2.28 C ATOM 859 C LYS A 54 -0.318 1.288 13.428 1.00 2.58 C ATOM 860 O LYS A 54 -0.300 0.082 13.267 1.00 3.17 O ATOM 861 CB LYS A 54 0.847 2.887 14.958 1.00 2.68 C ATOM 862 CG LYS A 54 1.222 2.016 16.157 1.00 3.79 C ATOM 863 CD LYS A 54 1.073 2.827 17.446 1.00 4.13 C ATOM 864 CE LYS A 54 1.097 1.884 18.650 1.00 5.48 C ATOM 865 NZ LYS A 54 1.282 2.676 19.898 1.00 5.71 N ATOM 0 H LYS A 54 0.816 3.919 12.617 1.00 2.07 H new ATOM 0 HA LYS A 54 1.807 1.371 13.763 1.00 2.28 H new ATOM 0 HB2 LYS A 54 1.497 3.761 14.913 1.00 2.68 H new ATOM 0 HB3 LYS A 54 -0.174 3.254 15.067 1.00 2.68 H new ATOM 0 HG2 LYS A 54 0.582 1.135 16.194 1.00 3.79 H new ATOM 0 HG3 LYS A 54 2.248 1.661 16.055 1.00 3.79 H new ATOM 0 HD2 LYS A 54 1.880 3.555 17.525 1.00 4.13 H new ATOM 0 HD3 LYS A 54 0.139 3.388 17.429 1.00 4.13 H new ATOM 0 HE2 LYS A 54 0.167 1.318 18.700 1.00 5.48 H new ATOM 0 HE3 LYS A 54 1.905 1.161 18.543 1.00 5.48 H new ATOM 0 HZ1 LYS A 54 1.298 2.035 20.717 1.00 5.71 H new ATOM 0 HZ2 LYS A 54 2.181 3.197 19.848 1.00 5.71 H new ATOM 0 HZ3 LYS A 54 0.496 3.350 20.001 1.00 5.71 H new ATOM 879 N SER A 55 -1.440 1.965 13.409 1.00 2.56 N ATOM 880 CA SER A 55 -2.739 1.263 13.185 1.00 2.94 C ATOM 881 C SER A 55 -3.155 1.400 11.714 1.00 2.36 C ATOM 882 O SER A 55 -2.938 0.503 10.921 1.00 3.24 O ATOM 883 CB SER A 55 -3.813 1.874 14.090 1.00 3.65 C ATOM 884 OG SER A 55 -3.764 1.248 15.365 1.00 4.82 O ATOM 0 H SER A 55 -1.511 2.974 13.539 1.00 2.56 H new ATOM 0 HA SER A 55 -2.626 0.206 13.425 1.00 2.94 H new ATOM 0 HB2 SER A 55 -3.651 2.947 14.192 1.00 3.65 H new ATOM 0 HB3 SER A 55 -4.799 1.741 13.645 1.00 3.65 H new ATOM 0 HG SER A 55 -4.449 1.638 15.947 1.00 4.82 H new ATOM 890 N GLY A 56 -3.750 2.509 11.342 1.00 1.47 N ATOM 891 CA GLY A 56 -4.177 2.694 9.923 1.00 1.32 C ATOM 892 C GLY A 56 -4.886 4.042 9.756 1.00 1.06 C ATOM 893 O GLY A 56 -5.827 4.163 8.995 1.00 1.44 O ATOM 0 H GLY A 56 -3.957 3.292 11.962 1.00 1.47 H new ATOM 0 HA2 GLY A 56 -3.309 2.647 9.265 1.00 1.32 H new ATOM 0 HA3 GLY A 56 -4.845 1.885 9.628 1.00 1.32 H new ATOM 897 N ALA A 57 -4.438 5.055 10.456 1.00 1.20 N ATOM 898 CA ALA A 57 -5.080 6.399 10.334 1.00 1.44 C ATOM 899 C ALA A 57 -4.379 7.192 9.229 1.00 1.24 C ATOM 900 O ALA A 57 -4.984 7.993 8.542 1.00 1.29 O ATOM 901 CB ALA A 57 -4.955 7.148 11.661 1.00 1.96 C ATOM 0 H ALA A 57 -3.654 5.008 11.107 1.00 1.20 H new ATOM 0 HA ALA A 57 -6.135 6.281 10.087 1.00 1.44 H new ATOM 0 HB1 ALA A 57 -5.423 8.128 11.571 1.00 1.96 H new ATOM 0 HB2 ALA A 57 -5.451 6.580 12.448 1.00 1.96 H new ATOM 0 HB3 ALA A 57 -3.901 7.271 11.911 1.00 1.96 H new ATOM 907 N GLU A 58 -3.102 6.970 9.061 1.00 1.10 N ATOM 908 CA GLU A 58 -2.340 7.698 8.006 1.00 1.00 C ATOM 909 C GLU A 58 -2.885 7.310 6.627 1.00 0.76 C ATOM 910 O GLU A 58 -3.088 8.151 5.770 1.00 0.72 O ATOM 911 CB GLU A 58 -0.857 7.314 8.114 1.00 1.13 C ATOM 912 CG GLU A 58 -0.037 8.523 8.574 1.00 2.12 C ATOM 913 CD GLU A 58 -0.180 8.692 10.087 1.00 2.04 C ATOM 914 OE1 GLU A 58 -1.291 8.563 10.575 1.00 2.84 O ATOM 915 OE2 GLU A 58 0.823 8.949 10.733 1.00 2.91 O ATOM 0 H GLU A 58 -2.552 6.312 9.613 1.00 1.10 H new ATOM 0 HA GLU A 58 -2.448 8.775 8.138 1.00 1.00 H new ATOM 0 HB2 GLU A 58 -0.736 6.492 8.819 1.00 1.13 H new ATOM 0 HB3 GLU A 58 -0.492 6.962 7.149 1.00 1.13 H new ATOM 0 HG2 GLU A 58 1.012 8.386 8.310 1.00 2.12 H new ATOM 0 HG3 GLU A 58 -0.379 9.423 8.063 1.00 2.12 H new ATOM 922 N ALA A 59 -3.125 6.041 6.412 1.00 0.75 N ATOM 923 CA ALA A 59 -3.658 5.585 5.094 1.00 0.75 C ATOM 924 C ALA A 59 -5.032 6.214 4.852 1.00 0.89 C ATOM 925 O ALA A 59 -5.418 6.461 3.726 1.00 1.06 O ATOM 926 CB ALA A 59 -3.786 4.060 5.096 1.00 0.92 C ATOM 0 H ALA A 59 -2.974 5.299 7.096 1.00 0.75 H new ATOM 0 HA ALA A 59 -2.976 5.891 4.301 1.00 0.75 H new ATOM 0 HB1 ALA A 59 -4.175 3.726 4.134 1.00 0.92 H new ATOM 0 HB2 ALA A 59 -2.807 3.613 5.266 1.00 0.92 H new ATOM 0 HB3 ALA A 59 -4.468 3.753 5.889 1.00 0.92 H new ATOM 932 N LYS A 60 -5.771 6.482 5.904 1.00 1.00 N ATOM 933 CA LYS A 60 -7.119 7.106 5.736 1.00 1.30 C ATOM 934 C LYS A 60 -6.953 8.479 5.085 1.00 1.13 C ATOM 935 O LYS A 60 -7.704 8.855 4.204 1.00 1.23 O ATOM 936 CB LYS A 60 -7.791 7.261 7.103 1.00 1.70 C ATOM 937 CG LYS A 60 -8.496 5.954 7.475 1.00 2.07 C ATOM 938 CD LYS A 60 -9.709 6.253 8.364 1.00 2.46 C ATOM 939 CE LYS A 60 -9.344 6.015 9.831 1.00 4.04 C ATOM 940 NZ LYS A 60 -10.546 5.535 10.570 1.00 4.35 N ATOM 0 H LYS A 60 -5.498 6.295 6.869 1.00 1.00 H new ATOM 0 HA LYS A 60 -7.742 6.472 5.105 1.00 1.30 H new ATOM 0 HB2 LYS A 60 -7.048 7.514 7.859 1.00 1.70 H new ATOM 0 HB3 LYS A 60 -8.510 8.080 7.076 1.00 1.70 H new ATOM 0 HG2 LYS A 60 -8.815 5.432 6.573 1.00 2.07 H new ATOM 0 HG3 LYS A 60 -7.805 5.293 7.998 1.00 2.07 H new ATOM 0 HD2 LYS A 60 -10.031 7.285 8.222 1.00 2.46 H new ATOM 0 HD3 LYS A 60 -10.546 5.616 8.080 1.00 2.46 H new ATOM 0 HE2 LYS A 60 -8.542 5.280 9.903 1.00 4.04 H new ATOM 0 HE3 LYS A 60 -8.973 6.937 10.279 1.00 4.04 H new ATOM 0 HZ1 LYS A 60 -10.299 5.373 11.567 1.00 4.35 H new ATOM 0 HZ2 LYS A 60 -11.298 6.251 10.512 1.00 4.35 H new ATOM 0 HZ3 LYS A 60 -10.881 4.646 10.148 1.00 4.35 H new ATOM 954 N LYS A 61 -5.957 9.220 5.501 1.00 1.00 N ATOM 955 CA LYS A 61 -5.710 10.565 4.900 1.00 1.03 C ATOM 956 C LYS A 61 -5.372 10.386 3.414 1.00 0.79 C ATOM 957 O LYS A 61 -5.654 11.242 2.597 1.00 0.91 O ATOM 958 CB LYS A 61 -4.534 11.235 5.631 1.00 1.27 C ATOM 959 CG LYS A 61 -4.158 12.556 4.943 1.00 2.05 C ATOM 960 CD LYS A 61 -3.303 13.404 5.887 1.00 2.24 C ATOM 961 CE LYS A 61 -2.226 14.139 5.084 1.00 2.83 C ATOM 962 NZ LYS A 61 -2.693 15.520 4.775 1.00 3.85 N ATOM 0 H LYS A 61 -5.302 8.949 6.234 1.00 1.00 H new ATOM 0 HA LYS A 61 -6.595 11.193 4.998 1.00 1.03 H new ATOM 0 HB2 LYS A 61 -4.803 11.423 6.670 1.00 1.27 H new ATOM 0 HB3 LYS A 61 -3.674 10.565 5.640 1.00 1.27 H new ATOM 0 HG2 LYS A 61 -3.610 12.355 4.023 1.00 2.05 H new ATOM 0 HG3 LYS A 61 -5.060 13.102 4.664 1.00 2.05 H new ATOM 0 HD2 LYS A 61 -3.930 14.122 6.416 1.00 2.24 H new ATOM 0 HD3 LYS A 61 -2.839 12.770 6.642 1.00 2.24 H new ATOM 0 HE2 LYS A 61 -1.296 14.176 5.652 1.00 2.83 H new ATOM 0 HE3 LYS A 61 -2.014 13.600 4.161 1.00 2.83 H new ATOM 0 HZ1 LYS A 61 -1.962 16.020 4.230 1.00 3.85 H new ATOM 0 HZ2 LYS A 61 -3.570 15.473 4.217 1.00 3.85 H new ATOM 0 HZ3 LYS A 61 -2.874 16.032 5.662 1.00 3.85 H new ATOM 976 N LEU A 62 -4.766 9.279 3.067 1.00 0.69 N ATOM 977 CA LEU A 62 -4.400 9.035 1.641 1.00 0.97 C ATOM 978 C LEU A 62 -5.672 8.637 0.856 1.00 1.33 C ATOM 979 O LEU A 62 -6.277 7.633 1.174 1.00 1.58 O ATOM 980 CB LEU A 62 -3.379 7.894 1.559 1.00 0.97 C ATOM 981 CG LEU A 62 -2.244 8.118 2.568 1.00 0.94 C ATOM 982 CD1 LEU A 62 -1.275 6.939 2.507 1.00 1.09 C ATOM 983 CD2 LEU A 62 -1.494 9.410 2.229 1.00 1.20 C ATOM 0 H LEU A 62 -4.509 8.532 3.712 1.00 0.69 H new ATOM 0 HA LEU A 62 -3.966 9.940 1.215 1.00 0.97 H new ATOM 0 HB2 LEU A 62 -3.871 6.942 1.761 1.00 0.97 H new ATOM 0 HB3 LEU A 62 -2.971 7.835 0.550 1.00 0.97 H new ATOM 0 HG LEU A 62 -2.664 8.199 3.571 1.00 0.94 H new ATOM 0 HD11 LEU A 62 -0.467 7.094 3.222 1.00 1.09 H new ATOM 0 HD12 LEU A 62 -1.805 6.019 2.753 1.00 1.09 H new ATOM 0 HD13 LEU A 62 -0.860 6.861 1.502 1.00 1.09 H new ATOM 0 HD21 LEU A 62 -0.690 9.563 2.949 1.00 1.20 H new ATOM 0 HD22 LEU A 62 -1.074 9.334 1.226 1.00 1.20 H new ATOM 0 HD23 LEU A 62 -2.184 10.253 2.271 1.00 1.20 H new ATOM 995 N PRO A 63 -6.065 9.423 -0.141 1.00 1.64 N ATOM 996 CA PRO A 63 -7.275 9.110 -0.930 1.00 2.11 C ATOM 997 C PRO A 63 -7.111 7.779 -1.673 1.00 2.41 C ATOM 998 O PRO A 63 -8.070 7.061 -1.889 1.00 4.00 O ATOM 999 CB PRO A 63 -7.413 10.272 -1.927 1.00 2.44 C ATOM 1000 CG PRO A 63 -6.216 11.229 -1.707 1.00 2.34 C ATOM 1001 CD PRO A 63 -5.365 10.659 -0.564 1.00 1.82 C ATOM 0 HA PRO A 63 -8.157 9.005 -0.298 1.00 2.11 H new ATOM 0 HB2 PRO A 63 -7.420 9.898 -2.951 1.00 2.44 H new ATOM 0 HB3 PRO A 63 -8.356 10.797 -1.773 1.00 2.44 H new ATOM 0 HG2 PRO A 63 -5.624 11.316 -2.618 1.00 2.34 H new ATOM 0 HG3 PRO A 63 -6.568 12.230 -1.459 1.00 2.34 H new ATOM 0 HD2 PRO A 63 -4.350 10.443 -0.898 1.00 1.82 H new ATOM 0 HD3 PRO A 63 -5.285 11.368 0.260 1.00 1.82 H new ATOM 1009 N GLY A 64 -5.908 7.450 -2.073 1.00 1.62 N ATOM 1010 CA GLY A 64 -5.684 6.172 -2.813 1.00 1.98 C ATOM 1011 C GLY A 64 -5.233 5.073 -1.845 1.00 1.84 C ATOM 1012 O GLY A 64 -4.575 4.128 -2.238 1.00 2.42 O ATOM 0 H GLY A 64 -5.071 8.012 -1.918 1.00 1.62 H new ATOM 0 HA2 GLY A 64 -6.602 5.869 -3.317 1.00 1.98 H new ATOM 0 HA3 GLY A 64 -4.930 6.318 -3.586 1.00 1.98 H new ATOM 1016 N VAL A 65 -5.582 5.186 -0.587 1.00 1.65 N ATOM 1017 CA VAL A 65 -5.173 4.143 0.408 1.00 1.88 C ATOM 1018 C VAL A 65 -6.199 4.129 1.548 1.00 2.21 C ATOM 1019 O VAL A 65 -5.851 4.031 2.710 1.00 3.21 O ATOM 1020 CB VAL A 65 -3.770 4.435 0.994 1.00 1.89 C ATOM 1021 CG1 VAL A 65 -3.053 3.112 1.262 1.00 2.26 C ATOM 1022 CG2 VAL A 65 -2.912 5.261 0.023 1.00 1.80 C ATOM 0 H VAL A 65 -6.132 5.955 -0.205 1.00 1.65 H new ATOM 0 HA VAL A 65 -5.134 3.178 -0.097 1.00 1.88 H new ATOM 0 HB VAL A 65 -3.904 5.004 1.914 1.00 1.89 H new ATOM 0 HG11 VAL A 65 -2.064 3.311 1.675 1.00 2.26 H new ATOM 0 HG12 VAL A 65 -3.631 2.522 1.973 1.00 2.26 H new ATOM 0 HG13 VAL A 65 -2.952 2.558 0.329 1.00 2.26 H new ATOM 0 HG21 VAL A 65 -1.935 5.446 0.468 1.00 1.80 H new ATOM 0 HG22 VAL A 65 -2.787 4.711 -0.910 1.00 1.80 H new ATOM 0 HG23 VAL A 65 -3.405 6.212 -0.179 1.00 1.80 H new ATOM 1032 N GLY A 66 -7.462 4.239 1.218 1.00 1.99 N ATOM 1033 CA GLY A 66 -8.520 4.247 2.271 1.00 2.44 C ATOM 1034 C GLY A 66 -8.838 2.818 2.714 1.00 2.25 C ATOM 1035 O GLY A 66 -8.432 2.384 3.775 1.00 3.41 O ATOM 0 H GLY A 66 -7.805 4.324 0.261 1.00 1.99 H new ATOM 0 HA2 GLY A 66 -8.187 4.835 3.126 1.00 2.44 H new ATOM 0 HA3 GLY A 66 -9.421 4.725 1.887 1.00 2.44 H new ATOM 1039 N THR A 67 -9.572 2.087 1.913 1.00 1.58 N ATOM 1040 CA THR A 67 -9.933 0.686 2.286 1.00 1.85 C ATOM 1041 C THR A 67 -9.351 -0.290 1.258 1.00 1.40 C ATOM 1042 O THR A 67 -8.809 0.116 0.253 1.00 2.67 O ATOM 1043 CB THR A 67 -11.462 0.557 2.320 1.00 2.78 C ATOM 1044 OG1 THR A 67 -11.824 -0.786 2.602 1.00 4.27 O ATOM 1045 CG2 THR A 67 -12.045 0.972 0.968 1.00 2.84 C ATOM 0 H THR A 67 -9.938 2.402 1.014 1.00 1.58 H new ATOM 0 HA THR A 67 -9.523 0.449 3.268 1.00 1.85 H new ATOM 0 HB THR A 67 -11.859 1.208 3.099 1.00 2.78 H new ATOM 0 HG1 THR A 67 -12.801 -0.864 2.625 1.00 4.27 H new ATOM 0 HG21 THR A 67 -13.131 0.879 0.996 1.00 2.84 H new ATOM 0 HG22 THR A 67 -11.775 2.007 0.757 1.00 2.84 H new ATOM 0 HG23 THR A 67 -11.646 0.326 0.186 1.00 2.84 H new ATOM 1053 N LYS A 68 -9.464 -1.573 1.515 1.00 1.29 N ATOM 1054 CA LYS A 68 -8.929 -2.613 0.576 1.00 0.95 C ATOM 1055 C LYS A 68 -7.392 -2.594 0.577 1.00 0.83 C ATOM 1056 O LYS A 68 -6.766 -3.368 1.276 1.00 0.95 O ATOM 1057 CB LYS A 68 -9.471 -2.390 -0.847 1.00 1.37 C ATOM 1058 CG LYS A 68 -11.001 -2.388 -0.814 1.00 2.35 C ATOM 1059 CD LYS A 68 -11.535 -1.609 -2.017 1.00 3.75 C ATOM 1060 CE LYS A 68 -13.064 -1.568 -1.963 1.00 4.77 C ATOM 1061 NZ LYS A 68 -13.551 -0.330 -2.633 1.00 6.59 N ATOM 0 H LYS A 68 -9.912 -1.950 2.350 1.00 1.29 H new ATOM 0 HA LYS A 68 -9.264 -3.592 0.919 1.00 0.95 H new ATOM 0 HB2 LYS A 68 -9.104 -1.444 -1.244 1.00 1.37 H new ATOM 0 HB3 LYS A 68 -9.112 -3.175 -1.512 1.00 1.37 H new ATOM 0 HG2 LYS A 68 -11.377 -3.411 -0.833 1.00 2.35 H new ATOM 0 HG3 LYS A 68 -11.355 -1.935 0.112 1.00 2.35 H new ATOM 0 HD2 LYS A 68 -11.133 -0.596 -2.014 1.00 3.75 H new ATOM 0 HD3 LYS A 68 -11.206 -2.080 -2.943 1.00 3.75 H new ATOM 0 HE2 LYS A 68 -13.480 -2.448 -2.454 1.00 4.77 H new ATOM 0 HE3 LYS A 68 -13.403 -1.591 -0.927 1.00 4.77 H new ATOM 0 HZ1 LYS A 68 -14.590 -0.301 -2.597 1.00 6.59 H new ATOM 0 HZ2 LYS A 68 -13.164 0.503 -2.146 1.00 6.59 H new ATOM 0 HZ3 LYS A 68 -13.239 -0.327 -3.625 1.00 6.59 H new ATOM 1075 N ILE A 69 -6.778 -1.733 -0.199 1.00 0.78 N ATOM 1076 CA ILE A 69 -5.285 -1.683 -0.237 1.00 0.81 C ATOM 1077 C ILE A 69 -4.745 -1.314 1.149 1.00 0.77 C ATOM 1078 O ILE A 69 -3.703 -1.787 1.563 1.00 0.83 O ATOM 1079 CB ILE A 69 -4.837 -0.629 -1.254 1.00 0.81 C ATOM 1080 CG1 ILE A 69 -5.487 -0.915 -2.616 1.00 0.96 C ATOM 1081 CG2 ILE A 69 -3.313 -0.673 -1.395 1.00 1.06 C ATOM 1082 CD1 ILE A 69 -5.943 0.400 -3.253 1.00 2.52 C ATOM 0 H ILE A 69 -7.248 -1.063 -0.808 1.00 0.78 H new ATOM 0 HA ILE A 69 -4.898 -2.660 -0.527 1.00 0.81 H new ATOM 0 HB ILE A 69 -5.143 0.359 -0.910 1.00 0.81 H new ATOM 0 HG12 ILE A 69 -4.777 -1.421 -3.270 1.00 0.96 H new ATOM 0 HG13 ILE A 69 -6.338 -1.585 -2.491 1.00 0.96 H new ATOM 0 HG21 ILE A 69 -2.993 0.077 -2.119 1.00 1.06 H new ATOM 0 HG22 ILE A 69 -2.852 -0.465 -0.429 1.00 1.06 H new ATOM 0 HG23 ILE A 69 -3.008 -1.662 -1.738 1.00 1.06 H new ATOM 0 HD11 ILE A 69 -6.404 0.196 -4.219 1.00 2.52 H new ATOM 0 HD12 ILE A 69 -6.668 0.888 -2.601 1.00 2.52 H new ATOM 0 HD13 ILE A 69 -5.082 1.054 -3.393 1.00 2.52 H new ATOM 1094 N ALA A 70 -5.447 -0.472 1.865 1.00 0.76 N ATOM 1095 CA ALA A 70 -4.981 -0.064 3.225 1.00 0.81 C ATOM 1096 C ALA A 70 -4.895 -1.293 4.133 1.00 0.83 C ATOM 1097 O ALA A 70 -4.092 -1.343 5.045 1.00 0.86 O ATOM 1098 CB ALA A 70 -5.967 0.942 3.820 1.00 0.89 C ATOM 0 H ALA A 70 -6.325 -0.049 1.565 1.00 0.76 H new ATOM 0 HA ALA A 70 -3.995 0.394 3.146 1.00 0.81 H new ATOM 0 HB1 ALA A 70 -5.628 1.240 4.812 1.00 0.89 H new ATOM 0 HB2 ALA A 70 -6.024 1.820 3.177 1.00 0.89 H new ATOM 0 HB3 ALA A 70 -6.953 0.484 3.896 1.00 0.89 H new ATOM 1104 N GLU A 71 -5.715 -2.284 3.888 1.00 0.87 N ATOM 1105 CA GLU A 71 -5.687 -3.517 4.730 1.00 0.95 C ATOM 1106 C GLU A 71 -4.307 -4.174 4.631 1.00 0.88 C ATOM 1107 O GLU A 71 -3.753 -4.621 5.617 1.00 0.86 O ATOM 1108 CB GLU A 71 -6.753 -4.498 4.236 1.00 1.13 C ATOM 1109 CG GLU A 71 -8.127 -3.828 4.292 1.00 2.20 C ATOM 1110 CD GLU A 71 -9.208 -4.844 3.919 1.00 2.83 C ATOM 1111 OE1 GLU A 71 -9.652 -5.559 4.802 1.00 2.67 O ATOM 1112 OE2 GLU A 71 -9.572 -4.891 2.755 1.00 4.38 O ATOM 0 H GLU A 71 -6.405 -2.291 3.137 1.00 0.87 H new ATOM 0 HA GLU A 71 -5.890 -3.251 5.767 1.00 0.95 H new ATOM 0 HB2 GLU A 71 -6.530 -4.811 3.216 1.00 1.13 H new ATOM 0 HB3 GLU A 71 -6.749 -5.397 4.853 1.00 1.13 H new ATOM 0 HG2 GLU A 71 -8.311 -3.436 5.292 1.00 2.20 H new ATOM 0 HG3 GLU A 71 -8.158 -2.981 3.607 1.00 2.20 H new ATOM 1119 N LYS A 72 -3.750 -4.229 3.448 1.00 0.88 N ATOM 1120 CA LYS A 72 -2.404 -4.849 3.276 1.00 0.87 C ATOM 1121 C LYS A 72 -1.368 -4.026 4.044 1.00 0.77 C ATOM 1122 O LYS A 72 -0.458 -4.564 4.648 1.00 0.78 O ATOM 1123 CB LYS A 72 -2.037 -4.875 1.791 1.00 0.95 C ATOM 1124 CG LYS A 72 -2.902 -5.909 1.067 1.00 1.36 C ATOM 1125 CD LYS A 72 -2.308 -7.304 1.274 1.00 1.58 C ATOM 1126 CE LYS A 72 -0.975 -7.408 0.532 1.00 2.50 C ATOM 1127 NZ LYS A 72 -0.644 -8.843 0.303 1.00 3.20 N ATOM 0 H LYS A 72 -4.172 -3.870 2.592 1.00 0.88 H new ATOM 0 HA LYS A 72 -2.420 -5.869 3.661 1.00 0.87 H new ATOM 0 HB2 LYS A 72 -2.187 -3.889 1.352 1.00 0.95 H new ATOM 0 HB3 LYS A 72 -0.982 -5.120 1.671 1.00 0.95 H new ATOM 0 HG2 LYS A 72 -3.923 -5.876 1.448 1.00 1.36 H new ATOM 0 HG3 LYS A 72 -2.951 -5.677 0.003 1.00 1.36 H new ATOM 0 HD2 LYS A 72 -2.160 -7.493 2.337 1.00 1.58 H new ATOM 0 HD3 LYS A 72 -3.000 -8.063 0.908 1.00 1.58 H new ATOM 0 HE2 LYS A 72 -1.035 -6.881 -0.420 1.00 2.50 H new ATOM 0 HE3 LYS A 72 -0.186 -6.930 1.112 1.00 2.50 H new ATOM 0 HZ1 LYS A 72 0.263 -8.914 -0.202 1.00 3.20 H new ATOM 0 HZ2 LYS A 72 -0.570 -9.333 1.218 1.00 3.20 H new ATOM 0 HZ3 LYS A 72 -1.393 -9.285 -0.267 1.00 3.20 H new ATOM 1141 N ILE A 73 -1.505 -2.723 4.027 1.00 0.74 N ATOM 1142 CA ILE A 73 -0.533 -1.853 4.757 1.00 0.70 C ATOM 1143 C ILE A 73 -0.568 -2.199 6.249 1.00 0.68 C ATOM 1144 O ILE A 73 0.435 -2.117 6.932 1.00 0.67 O ATOM 1145 CB ILE A 73 -0.896 -0.380 4.521 1.00 0.74 C ATOM 1146 CG1 ILE A 73 -0.736 -0.086 3.020 1.00 1.05 C ATOM 1147 CG2 ILE A 73 0.039 0.527 5.338 1.00 0.69 C ATOM 1148 CD1 ILE A 73 -1.055 1.380 2.723 1.00 1.30 C ATOM 0 H ILE A 73 -2.249 -2.224 3.539 1.00 0.74 H new ATOM 0 HA ILE A 73 0.479 -2.022 4.388 1.00 0.70 H new ATOM 0 HB ILE A 73 -1.922 -0.187 4.836 1.00 0.74 H new ATOM 0 HG12 ILE A 73 0.283 -0.313 2.706 1.00 1.05 H new ATOM 0 HG13 ILE A 73 -1.399 -0.732 2.444 1.00 1.05 H new ATOM 0 HG21 ILE A 73 -0.224 1.571 5.166 1.00 0.69 H new ATOM 0 HG22 ILE A 73 -0.066 0.297 6.398 1.00 0.69 H new ATOM 0 HG23 ILE A 73 1.071 0.358 5.030 1.00 0.69 H new ATOM 0 HD11 ILE A 73 -0.936 1.569 1.656 1.00 1.30 H new ATOM 0 HD12 ILE A 73 -2.082 1.596 3.018 1.00 1.30 H new ATOM 0 HD13 ILE A 73 -0.374 2.021 3.283 1.00 1.30 H new ATOM 1160 N ASP A 74 -1.705 -2.606 6.748 1.00 0.80 N ATOM 1161 CA ASP A 74 -1.798 -2.985 8.187 1.00 0.88 C ATOM 1162 C ASP A 74 -1.180 -4.375 8.374 1.00 0.92 C ATOM 1163 O ASP A 74 -0.680 -4.706 9.432 1.00 0.99 O ATOM 1164 CB ASP A 74 -3.267 -3.014 8.616 1.00 0.99 C ATOM 1165 CG ASP A 74 -3.364 -2.756 10.122 1.00 1.60 C ATOM 1166 OD1 ASP A 74 -2.588 -1.955 10.616 1.00 2.25 O ATOM 1167 OD2 ASP A 74 -4.211 -3.365 10.753 1.00 2.77 O ATOM 0 H ASP A 74 -2.574 -2.692 6.220 1.00 0.80 H new ATOM 0 HA ASP A 74 -1.263 -2.257 8.797 1.00 0.88 H new ATOM 0 HB2 ASP A 74 -3.831 -2.258 8.070 1.00 0.99 H new ATOM 0 HB3 ASP A 74 -3.709 -3.980 8.372 1.00 0.99 H new ATOM 1172 N GLU A 75 -1.216 -5.190 7.347 1.00 0.93 N ATOM 1173 CA GLU A 75 -0.642 -6.565 7.440 1.00 1.04 C ATOM 1174 C GLU A 75 0.846 -6.503 7.805 1.00 1.02 C ATOM 1175 O GLU A 75 1.312 -7.266 8.632 1.00 1.09 O ATOM 1176 CB GLU A 75 -0.803 -7.271 6.092 1.00 1.12 C ATOM 1177 CG GLU A 75 -0.995 -8.770 6.321 1.00 1.52 C ATOM 1178 CD GLU A 75 -2.478 -9.066 6.555 1.00 1.79 C ATOM 1179 OE1 GLU A 75 -3.101 -8.319 7.292 1.00 2.84 O ATOM 1180 OE2 GLU A 75 -2.966 -10.033 5.992 1.00 2.61 O ATOM 0 H GLU A 75 -1.623 -4.957 6.441 1.00 0.93 H new ATOM 0 HA GLU A 75 -1.172 -7.116 8.217 1.00 1.04 H new ATOM 0 HB2 GLU A 75 -1.659 -6.862 5.555 1.00 1.12 H new ATOM 0 HB3 GLU A 75 0.076 -7.097 5.471 1.00 1.12 H new ATOM 0 HG2 GLU A 75 -0.634 -9.329 5.458 1.00 1.52 H new ATOM 0 HG3 GLU A 75 -0.409 -9.095 7.180 1.00 1.52 H new ATOM 1187 N PHE A 76 1.598 -5.611 7.201 1.00 1.01 N ATOM 1188 CA PHE A 76 3.064 -5.529 7.538 1.00 1.10 C ATOM 1189 C PHE A 76 3.218 -4.638 8.769 1.00 0.99 C ATOM 1190 O PHE A 76 4.075 -4.851 9.606 1.00 1.05 O ATOM 1191 CB PHE A 76 3.930 -4.912 6.396 1.00 1.47 C ATOM 1192 CG PHE A 76 3.151 -4.673 5.121 1.00 1.13 C ATOM 1193 CD1 PHE A 76 2.460 -5.719 4.503 1.00 2.16 C ATOM 1194 CD2 PHE A 76 3.129 -3.390 4.560 1.00 1.92 C ATOM 1195 CE1 PHE A 76 1.746 -5.481 3.324 1.00 2.24 C ATOM 1196 CE2 PHE A 76 2.418 -3.153 3.382 1.00 2.18 C ATOM 1197 CZ PHE A 76 1.723 -4.198 2.762 1.00 1.64 C ATOM 0 H PHE A 76 1.271 -4.945 6.501 1.00 1.01 H new ATOM 0 HA PHE A 76 3.414 -6.548 7.703 1.00 1.10 H new ATOM 0 HB2 PHE A 76 4.352 -3.967 6.739 1.00 1.47 H new ATOM 0 HB3 PHE A 76 4.767 -5.577 6.184 1.00 1.47 H new ATOM 0 HD1 PHE A 76 2.477 -6.709 4.935 1.00 2.16 H new ATOM 0 HD2 PHE A 76 3.663 -2.583 5.039 1.00 1.92 H new ATOM 0 HE1 PHE A 76 1.211 -6.288 2.846 1.00 2.24 H new ATOM 0 HE2 PHE A 76 2.404 -2.164 2.949 1.00 2.18 H new ATOM 0 HZ PHE A 76 1.170 -4.016 1.852 1.00 1.64 H new ATOM 1207 N LEU A 77 2.407 -3.621 8.855 1.00 1.07 N ATOM 1208 CA LEU A 77 2.495 -2.666 9.992 1.00 1.26 C ATOM 1209 C LEU A 77 1.572 -3.099 11.139 1.00 1.29 C ATOM 1210 O LEU A 77 1.182 -2.290 11.961 1.00 1.74 O ATOM 1211 CB LEU A 77 2.088 -1.272 9.494 1.00 1.54 C ATOM 1212 CG LEU A 77 3.217 -0.642 8.654 1.00 1.35 C ATOM 1213 CD1 LEU A 77 4.470 -0.475 9.516 1.00 2.20 C ATOM 1214 CD2 LEU A 77 3.553 -1.523 7.446 1.00 2.86 C ATOM 0 H LEU A 77 1.677 -3.409 8.175 1.00 1.07 H new ATOM 0 HA LEU A 77 3.518 -2.648 10.369 1.00 1.26 H new ATOM 0 HB2 LEU A 77 1.180 -1.345 8.895 1.00 1.54 H new ATOM 0 HB3 LEU A 77 1.859 -0.629 10.344 1.00 1.54 H new ATOM 0 HG LEU A 77 2.877 0.330 8.298 1.00 1.35 H new ATOM 0 HD11 LEU A 77 5.266 -0.030 8.919 1.00 2.20 H new ATOM 0 HD12 LEU A 77 4.245 0.173 10.363 1.00 2.20 H new ATOM 0 HD13 LEU A 77 4.793 -1.450 9.881 1.00 2.20 H new ATOM 0 HD21 LEU A 77 4.352 -1.059 6.868 1.00 2.86 H new ATOM 0 HD22 LEU A 77 3.878 -2.505 7.791 1.00 2.86 H new ATOM 0 HD23 LEU A 77 2.668 -1.633 6.819 1.00 2.86 H new ATOM 1226 N ALA A 78 1.220 -4.361 11.208 1.00 1.04 N ATOM 1227 CA ALA A 78 0.326 -4.834 12.307 1.00 1.14 C ATOM 1228 C ALA A 78 1.175 -5.251 13.509 1.00 1.54 C ATOM 1229 O ALA A 78 0.851 -4.949 14.642 1.00 2.09 O ATOM 1230 CB ALA A 78 -0.491 -6.034 11.821 1.00 1.08 C ATOM 0 H ALA A 78 1.514 -5.082 10.550 1.00 1.04 H new ATOM 0 HA ALA A 78 -0.349 -4.029 12.598 1.00 1.14 H new ATOM 0 HB1 ALA A 78 -1.143 -6.379 12.623 1.00 1.08 H new ATOM 0 HB2 ALA A 78 -1.095 -5.739 10.963 1.00 1.08 H new ATOM 0 HB3 ALA A 78 0.183 -6.839 11.530 1.00 1.08 H new