USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 331 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 Set 1.1: A 36 LYS NZ :NH3+ -121:sc= -3.09! (180deg=-0.172) USER MOD Set 1.2: A 40 ASN : amide:sc= -5.98! C(o=-9.1!,f=-3.7!) USER MOD Single : A 6 THR OG1 : rot 32:sc= 0.215 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 107:sc= 1.06 USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= 0.0956 (180deg=0.0233) USER MOD Single : A 13 ASN : amide:sc= -2.49! K(o=-2.5!,f=-0.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 125:sc= 1.65 USER MOD Single : A 30 THR OG1 : rot -120:sc= -0.165 USER MOD Single : A 33 LYS NZ :NH3+ -161:sc= -0.0481 (180deg=-0.381) USER MOD Single : A 37 GLN : amide:sc= -0.693 K(o=-0.69,f=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -1.29 K(o=-1.3,f=-0.081) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.359 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 33:sc= 0.317 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.171 USER MOD Single : A 60 THR OG1 : rot 65:sc= 0.962 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.064 11.680 -3.882 1.00 0.32 N ATOM 77 CA THR A 6 2.010 12.663 -4.299 1.00 0.32 C ATOM 78 C THR A 6 2.290 13.956 -3.527 1.00 0.30 C ATOM 79 O THR A 6 3.026 13.934 -2.559 1.00 0.44 O ATOM 80 CB THR A 6 0.622 12.094 -3.933 1.00 0.36 C ATOM 81 OG1 THR A 6 0.520 10.890 -4.681 1.00 0.54 O ATOM 82 CG2 THR A 6 -0.530 12.977 -4.462 1.00 0.53 C ATOM 0 HA THR A 6 2.024 12.852 -5.372 1.00 0.32 H new ATOM 0 HB THR A 6 0.542 12.003 -2.850 1.00 0.36 H new ATOM 0 HG1 THR A 6 1.409 10.489 -4.779 1.00 0.54 H new ATOM 0 HG21 THR A 6 -1.486 12.536 -4.180 1.00 0.53 H new ATOM 0 HG22 THR A 6 -0.450 13.975 -4.032 1.00 0.53 H new ATOM 0 HG23 THR A 6 -0.468 13.044 -5.548 1.00 0.53 H new ATOM 90 N THR A 7 1.697 15.043 -3.955 1.00 0.30 N ATOM 91 CA THR A 7 1.931 16.341 -3.247 1.00 0.32 C ATOM 92 C THR A 7 0.672 16.745 -2.477 1.00 0.32 C ATOM 93 O THR A 7 -0.440 16.547 -2.928 1.00 0.39 O ATOM 94 CB THR A 7 2.304 17.413 -4.300 1.00 0.46 C ATOM 95 OG1 THR A 7 3.460 16.864 -4.926 1.00 0.55 O ATOM 96 CG2 THR A 7 2.825 18.718 -3.646 1.00 0.55 C ATOM 0 H THR A 7 1.067 15.089 -4.756 1.00 0.30 H new ATOM 0 HA THR A 7 2.746 16.242 -2.530 1.00 0.32 H new ATOM 0 HB THR A 7 1.443 17.637 -4.929 1.00 0.46 H new ATOM 0 HG1 THR A 7 3.778 17.477 -5.621 1.00 0.55 H new ATOM 0 HG21 THR A 7 3.074 19.440 -4.423 1.00 0.55 H new ATOM 0 HG22 THR A 7 2.053 19.134 -2.998 1.00 0.55 H new ATOM 0 HG23 THR A 7 3.715 18.499 -3.056 1.00 0.55 H new ATOM 104 N TYR A 8 0.924 17.301 -1.321 1.00 0.32 N ATOM 105 CA TYR A 8 -0.160 17.767 -0.409 1.00 0.33 C ATOM 106 C TYR A 8 0.175 19.199 -0.040 1.00 0.35 C ATOM 107 O TYR A 8 1.302 19.637 -0.180 1.00 0.46 O ATOM 108 CB TYR A 8 -0.166 16.889 0.818 1.00 0.31 C ATOM 109 CG TYR A 8 -1.571 16.663 1.378 1.00 0.31 C ATOM 110 CD1 TYR A 8 -2.324 15.657 0.807 1.00 0.33 C ATOM 111 CD2 TYR A 8 -2.105 17.402 2.415 1.00 0.44 C ATOM 112 CE1 TYR A 8 -3.591 15.386 1.259 1.00 0.37 C ATOM 113 CE2 TYR A 8 -3.382 17.126 2.869 1.00 0.47 C ATOM 114 CZ TYR A 8 -4.132 16.116 2.290 1.00 0.40 C ATOM 115 OH TYR A 8 -5.411 15.807 2.704 1.00 0.46 O ATOM 0 H TYR A 8 1.866 17.455 -0.962 1.00 0.32 H new ATOM 0 HA TYR A 8 -1.145 17.715 -0.873 1.00 0.33 H new ATOM 0 HB2 TYR A 8 0.281 15.926 0.572 1.00 0.31 H new ATOM 0 HB3 TYR A 8 0.458 17.343 1.587 1.00 0.31 H new ATOM 0 HD1 TYR A 8 -1.911 15.076 -0.005 1.00 0.33 H new ATOM 0 HD2 TYR A 8 -1.527 18.193 2.870 1.00 0.44 H new ATOM 0 HE1 TYR A 8 -4.166 14.594 0.802 1.00 0.37 H new ATOM 0 HE2 TYR A 8 -3.798 17.703 3.682 1.00 0.47 H new ATOM 0 HH TYR A 8 -5.373 15.352 3.571 1.00 0.46 H new ATOM 125 N LYS A 9 -0.828 19.868 0.438 1.00 0.31 N ATOM 126 CA LYS A 9 -0.652 21.301 0.844 1.00 0.33 C ATOM 127 C LYS A 9 -1.028 21.537 2.304 1.00 0.32 C ATOM 128 O LYS A 9 -1.829 20.820 2.862 1.00 0.37 O ATOM 129 CB LYS A 9 -1.530 22.178 -0.092 1.00 0.37 C ATOM 130 CG LYS A 9 -1.440 23.684 0.306 1.00 0.42 C ATOM 131 CD LYS A 9 -2.289 24.575 -0.632 1.00 0.57 C ATOM 132 CE LYS A 9 -1.678 24.638 -2.041 1.00 0.83 C ATOM 133 NZ LYS A 9 -2.484 25.561 -2.890 1.00 1.05 N ATOM 0 H LYS A 9 -1.767 19.493 0.569 1.00 0.31 H new ATOM 0 HA LYS A 9 0.400 21.569 0.749 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -1.206 22.051 -1.125 1.00 0.37 H new ATOM 0 HB3 LYS A 9 -2.567 21.846 -0.040 1.00 0.37 H new ATOM 0 HG2 LYS A 9 -1.780 23.810 1.334 1.00 0.42 H new ATOM 0 HG3 LYS A 9 -0.400 24.008 0.273 1.00 0.42 H new ATOM 0 HD2 LYS A 9 -3.304 24.183 -0.690 1.00 0.57 H new ATOM 0 HD3 LYS A 9 -2.359 25.581 -0.218 1.00 0.57 H new ATOM 0 HE2 LYS A 9 -0.646 24.984 -1.987 1.00 0.83 H new ATOM 0 HE3 LYS A 9 -1.657 23.643 -2.485 1.00 0.83 H new ATOM 0 HZ1 LYS A 9 -2.301 25.358 -3.894 1.00 1.05 H new ATOM 0 HZ2 LYS A 9 -3.495 25.425 -2.688 1.00 1.05 H new ATOM 0 HZ3 LYS A 9 -2.219 26.545 -2.682 1.00 1.05 H new ATOM 147 N LEU A 10 -0.409 22.545 2.862 1.00 0.32 N ATOM 148 CA LEU A 10 -0.639 22.959 4.282 1.00 0.33 C ATOM 149 C LEU A 10 -0.846 24.475 4.364 1.00 0.33 C ATOM 150 O LEU A 10 -0.119 25.219 3.741 1.00 0.41 O ATOM 151 CB LEU A 10 0.587 22.599 5.149 1.00 0.37 C ATOM 152 CG LEU A 10 0.621 23.360 6.525 1.00 0.37 C ATOM 153 CD1 LEU A 10 -0.524 22.904 7.431 1.00 0.40 C ATOM 154 CD2 LEU A 10 1.975 23.153 7.223 1.00 0.45 C ATOM 0 H LEU A 10 0.274 23.122 2.372 1.00 0.32 H new ATOM 0 HA LEU A 10 -1.524 22.437 4.645 1.00 0.33 H new ATOM 0 HB2 LEU A 10 0.589 21.525 5.336 1.00 0.37 H new ATOM 0 HB3 LEU A 10 1.496 22.827 4.593 1.00 0.37 H new ATOM 0 HG LEU A 10 0.493 24.424 6.326 1.00 0.37 H new ATOM 0 HD11 LEU A 10 -0.478 23.445 8.376 1.00 0.40 H new ATOM 0 HD12 LEU A 10 -1.477 23.107 6.943 1.00 0.40 H new ATOM 0 HD13 LEU A 10 -0.434 21.834 7.621 1.00 0.40 H new ATOM 0 HD21 LEU A 10 1.980 23.687 8.173 1.00 0.45 H new ATOM 0 HD22 LEU A 10 2.133 22.090 7.403 1.00 0.45 H new ATOM 0 HD23 LEU A 10 2.774 23.536 6.588 1.00 0.45 H new ATOM 166 N VAL A 11 -1.824 24.874 5.133 1.00 0.33 N ATOM 167 CA VAL A 11 -2.117 26.323 5.315 1.00 0.33 C ATOM 168 C VAL A 11 -1.924 26.554 6.818 1.00 0.34 C ATOM 169 O VAL A 11 -2.191 25.705 7.646 1.00 0.42 O ATOM 170 CB VAL A 11 -3.569 26.653 4.943 1.00 0.39 C ATOM 171 CG1 VAL A 11 -3.787 28.185 4.979 1.00 0.43 C ATOM 172 CG2 VAL A 11 -3.865 26.153 3.518 1.00 0.52 C ATOM 0 H VAL A 11 -2.440 24.247 5.650 1.00 0.33 H new ATOM 0 HA VAL A 11 -1.480 26.944 4.685 1.00 0.33 H new ATOM 0 HB VAL A 11 -4.232 26.166 5.658 1.00 0.39 H new ATOM 0 HG11 VAL A 11 -4.820 28.412 4.714 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -3.579 28.559 5.982 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -3.116 28.665 4.267 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -4.897 26.389 3.257 1.00 0.52 H new ATOM 0 HG22 VAL A 11 -3.192 26.642 2.814 1.00 0.52 H new ATOM 0 HG23 VAL A 11 -3.717 25.074 3.473 1.00 0.52 H new ATOM 182 N ILE A 12 -1.465 27.729 7.110 1.00 0.31 N ATOM 183 CA ILE A 12 -1.201 28.155 8.515 1.00 0.33 C ATOM 184 C ILE A 12 -2.223 29.283 8.722 1.00 0.33 C ATOM 185 O ILE A 12 -2.207 30.220 7.948 1.00 0.39 O ATOM 186 CB ILE A 12 0.231 28.742 8.640 1.00 0.38 C ATOM 187 CG1 ILE A 12 1.330 27.858 7.976 1.00 0.45 C ATOM 188 CG2 ILE A 12 0.566 29.029 10.120 1.00 0.45 C ATOM 189 CD1 ILE A 12 1.441 26.472 8.610 1.00 0.52 C ATOM 0 H ILE A 12 -1.252 28.442 6.412 1.00 0.31 H new ATOM 0 HA ILE A 12 -1.280 27.338 9.233 1.00 0.33 H new ATOM 0 HB ILE A 12 0.231 29.679 8.083 1.00 0.38 H new ATOM 0 HG12 ILE A 12 1.110 27.750 6.914 1.00 0.45 H new ATOM 0 HG13 ILE A 12 2.292 28.365 8.052 1.00 0.45 H new ATOM 0 HG21 ILE A 12 1.573 29.440 10.192 1.00 0.45 H new ATOM 0 HG22 ILE A 12 -0.149 29.747 10.522 1.00 0.45 H new ATOM 0 HG23 ILE A 12 0.511 28.103 10.692 1.00 0.45 H new ATOM 0 HD11 ILE A 12 2.222 25.903 8.106 1.00 0.52 H new ATOM 0 HD12 ILE A 12 1.690 26.574 9.666 1.00 0.52 H new ATOM 0 HD13 ILE A 12 0.490 25.949 8.511 1.00 0.52 H new ATOM 201 N ASN A 13 -3.054 29.176 9.723 1.00 0.33 N ATOM 202 CA ASN A 13 -4.082 30.229 9.994 1.00 0.36 C ATOM 203 C ASN A 13 -3.920 30.704 11.437 1.00 0.34 C ATOM 204 O ASN A 13 -4.847 30.664 12.221 1.00 0.42 O ATOM 205 CB ASN A 13 -5.475 29.610 9.747 1.00 0.41 C ATOM 206 CG ASN A 13 -5.601 29.223 8.269 1.00 0.47 C ATOM 207 OD1 ASN A 13 -5.815 30.051 7.406 1.00 0.60 O ATOM 208 ND2 ASN A 13 -5.465 27.974 7.933 1.00 0.76 N ATOM 0 H ASN A 13 -3.066 28.392 10.376 1.00 0.33 H new ATOM 0 HA ASN A 13 -3.964 31.092 9.338 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -5.613 28.732 10.378 1.00 0.41 H new ATOM 0 HB3 ASN A 13 -6.255 30.322 10.016 1.00 0.41 H new ATOM 0 HD21 ASN A 13 -5.538 27.698 6.954 1.00 0.76 H new ATOM 0 HD22 ASN A 13 -5.285 27.270 8.649 1.00 0.76 H new ATOM 299 N GLY A 19 -1.018 32.018 5.692 1.00 0.28 N ATOM 300 CA GLY A 19 -0.007 31.770 4.613 1.00 0.31 C ATOM 301 C GLY A 19 -0.036 30.276 4.266 1.00 0.32 C ATOM 302 O GLY A 19 -0.616 29.510 5.009 1.00 0.42 O ATOM 0 HA2 GLY A 19 -0.236 32.370 3.732 1.00 0.31 H new ATOM 0 HA3 GLY A 19 0.988 32.063 4.949 1.00 0.31 H new ATOM 306 N GLU A 20 0.572 29.887 3.169 1.00 0.35 N ATOM 307 CA GLU A 20 0.571 28.432 2.796 1.00 0.42 C ATOM 308 C GLU A 20 1.926 27.917 2.283 1.00 0.40 C ATOM 309 O GLU A 20 2.728 28.645 1.733 1.00 0.49 O ATOM 310 CB GLU A 20 -0.518 28.189 1.717 1.00 0.49 C ATOM 311 CG GLU A 20 -0.270 29.021 0.437 1.00 0.55 C ATOM 312 CD GLU A 20 -1.363 28.682 -0.599 1.00 0.61 C ATOM 313 OE1 GLU A 20 -2.498 29.045 -0.331 1.00 0.80 O ATOM 314 OE2 GLU A 20 -1.008 28.075 -1.596 1.00 0.68 O ATOM 0 H GLU A 20 1.063 30.504 2.522 1.00 0.35 H new ATOM 0 HA GLU A 20 0.360 27.874 3.708 1.00 0.42 H new ATOM 0 HB2 GLU A 20 -0.543 27.130 1.460 1.00 0.49 H new ATOM 0 HB3 GLU A 20 -1.496 28.440 2.128 1.00 0.49 H new ATOM 0 HG2 GLU A 20 -0.289 30.086 0.670 1.00 0.55 H new ATOM 0 HG3 GLU A 20 0.717 28.801 0.030 1.00 0.55 H new ATOM 321 N THR A 21 2.103 26.641 2.510 1.00 0.33 N ATOM 322 CA THR A 21 3.330 25.877 2.114 1.00 0.34 C ATOM 323 C THR A 21 2.868 24.489 1.648 1.00 0.34 C ATOM 324 O THR A 21 1.719 24.140 1.830 1.00 0.40 O ATOM 325 CB THR A 21 4.284 25.728 3.328 1.00 0.40 C ATOM 326 OG1 THR A 21 3.514 25.089 4.338 1.00 0.47 O ATOM 327 CG2 THR A 21 4.671 27.091 3.928 1.00 0.50 C ATOM 0 H THR A 21 1.406 26.065 2.981 1.00 0.33 H new ATOM 0 HA THR A 21 3.867 26.399 1.322 1.00 0.34 H new ATOM 0 HB THR A 21 5.183 25.199 3.012 1.00 0.40 H new ATOM 0 HG1 THR A 21 4.065 24.963 5.139 1.00 0.47 H new ATOM 0 HG21 THR A 21 5.340 26.939 4.775 1.00 0.50 H new ATOM 0 HG22 THR A 21 5.175 27.692 3.171 1.00 0.50 H new ATOM 0 HG23 THR A 21 3.773 27.609 4.263 1.00 0.50 H new ATOM 335 N THR A 22 3.755 23.729 1.061 1.00 0.32 N ATOM 336 CA THR A 22 3.375 22.356 0.584 1.00 0.33 C ATOM 337 C THR A 22 4.445 21.321 0.970 1.00 0.32 C ATOM 338 O THR A 22 5.534 21.667 1.387 1.00 0.38 O ATOM 339 CB THR A 22 3.218 22.360 -0.957 1.00 0.39 C ATOM 340 OG1 THR A 22 4.462 22.831 -1.461 1.00 0.45 O ATOM 341 CG2 THR A 22 2.194 23.398 -1.436 1.00 0.53 C ATOM 0 H THR A 22 4.725 23.994 0.889 1.00 0.32 H new ATOM 0 HA THR A 22 2.432 22.085 1.059 1.00 0.33 H new ATOM 0 HB THR A 22 2.912 21.365 -1.282 1.00 0.39 H new ATOM 0 HG1 THR A 22 4.430 22.856 -2.440 1.00 0.45 H new ATOM 0 HG21 THR A 22 2.120 23.362 -2.523 1.00 0.53 H new ATOM 0 HG22 THR A 22 1.220 23.177 -0.999 1.00 0.53 H new ATOM 0 HG23 THR A 22 2.513 24.393 -1.127 1.00 0.53 H new ATOM 349 N THR A 23 4.081 20.074 0.809 1.00 0.32 N ATOM 350 CA THR A 23 4.994 18.929 1.127 1.00 0.32 C ATOM 351 C THR A 23 4.719 17.762 0.175 1.00 0.32 C ATOM 352 O THR A 23 3.684 17.709 -0.459 1.00 0.40 O ATOM 353 CB THR A 23 4.754 18.499 2.604 1.00 0.34 C ATOM 354 OG1 THR A 23 5.371 19.531 3.364 1.00 0.48 O ATOM 355 CG2 THR A 23 5.486 17.214 3.032 1.00 0.35 C ATOM 0 H THR A 23 3.164 19.793 0.461 1.00 0.32 H new ATOM 0 HA THR A 23 6.034 19.231 1.001 1.00 0.32 H new ATOM 0 HB THR A 23 3.686 18.331 2.741 1.00 0.34 H new ATOM 0 HG1 THR A 23 4.722 19.905 3.996 1.00 0.48 H new ATOM 0 HG21 THR A 23 5.258 16.995 4.075 1.00 0.35 H new ATOM 0 HG22 THR A 23 5.158 16.383 2.407 1.00 0.35 H new ATOM 0 HG23 THR A 23 6.561 17.352 2.917 1.00 0.35 H new ATOM 363 N GLU A 24 5.665 16.859 0.117 1.00 0.30 N ATOM 364 CA GLU A 24 5.542 15.655 -0.757 1.00 0.29 C ATOM 365 C GLU A 24 5.454 14.502 0.246 1.00 0.24 C ATOM 366 O GLU A 24 6.207 14.448 1.201 1.00 0.34 O ATOM 367 CB GLU A 24 6.807 15.564 -1.679 1.00 0.43 C ATOM 368 CG GLU A 24 8.138 15.273 -0.911 1.00 0.60 C ATOM 369 CD GLU A 24 8.327 13.782 -0.514 1.00 0.64 C ATOM 370 OE1 GLU A 24 7.578 12.936 -0.985 1.00 0.60 O ATOM 371 OE2 GLU A 24 9.246 13.573 0.261 1.00 0.95 O ATOM 0 H GLU A 24 6.534 16.908 0.649 1.00 0.30 H new ATOM 0 HA GLU A 24 4.685 15.660 -1.430 1.00 0.29 H new ATOM 0 HB2 GLU A 24 6.648 14.780 -2.419 1.00 0.43 H new ATOM 0 HB3 GLU A 24 6.913 16.501 -2.226 1.00 0.43 H new ATOM 0 HG2 GLU A 24 8.979 15.582 -1.532 1.00 0.60 H new ATOM 0 HG3 GLU A 24 8.166 15.885 -0.009 1.00 0.60 H new ATOM 378 N ALA A 25 4.529 13.614 0.006 1.00 0.24 N ATOM 379 CA ALA A 25 4.348 12.447 0.921 1.00 0.29 C ATOM 380 C ALA A 25 3.936 11.179 0.177 1.00 0.28 C ATOM 381 O ALA A 25 3.610 11.215 -0.993 1.00 0.35 O ATOM 382 CB ALA A 25 3.277 12.819 1.958 1.00 0.40 C ATOM 0 H ALA A 25 3.888 13.645 -0.787 1.00 0.24 H new ATOM 0 HA ALA A 25 5.302 12.229 1.400 1.00 0.29 H new ATOM 0 HB1 ALA A 25 3.125 11.983 2.640 1.00 0.40 H new ATOM 0 HB2 ALA A 25 3.605 13.692 2.522 1.00 0.40 H new ATOM 0 HB3 ALA A 25 2.341 13.046 1.448 1.00 0.40 H new ATOM 388 N VAL A 26 3.969 10.097 0.911 1.00 0.30 N ATOM 389 CA VAL A 26 3.597 8.763 0.374 1.00 0.36 C ATOM 390 C VAL A 26 2.275 8.417 1.079 1.00 0.43 C ATOM 391 O VAL A 26 1.329 7.980 0.452 1.00 0.51 O ATOM 392 CB VAL A 26 4.777 7.817 0.714 1.00 0.43 C ATOM 393 CG1 VAL A 26 4.913 7.513 2.216 1.00 0.50 C ATOM 394 CG2 VAL A 26 4.631 6.489 -0.058 1.00 0.63 C ATOM 0 H VAL A 26 4.248 10.088 1.892 1.00 0.30 H new ATOM 0 HA VAL A 26 3.440 8.698 -0.703 1.00 0.36 H new ATOM 0 HB VAL A 26 5.681 8.345 0.412 1.00 0.43 H new ATOM 0 HG11 VAL A 26 5.759 6.845 2.377 1.00 0.50 H new ATOM 0 HG12 VAL A 26 5.075 8.442 2.762 1.00 0.50 H new ATOM 0 HG13 VAL A 26 4.001 7.036 2.575 1.00 0.50 H new ATOM 0 HG21 VAL A 26 5.465 5.832 0.188 1.00 0.63 H new ATOM 0 HG22 VAL A 26 3.694 6.007 0.221 1.00 0.63 H new ATOM 0 HG23 VAL A 26 4.631 6.689 -1.129 1.00 0.63 H new ATOM 404 N ASP A 27 2.274 8.632 2.371 1.00 0.46 N ATOM 405 CA ASP A 27 1.076 8.365 3.229 1.00 0.54 C ATOM 406 C ASP A 27 0.701 9.632 4.019 1.00 0.46 C ATOM 407 O ASP A 27 1.441 10.600 4.059 1.00 0.58 O ATOM 408 CB ASP A 27 1.387 7.222 4.219 1.00 0.72 C ATOM 409 CG ASP A 27 1.659 5.901 3.472 1.00 0.86 C ATOM 410 OD1 ASP A 27 0.811 5.533 2.674 1.00 0.99 O ATOM 411 OD2 ASP A 27 2.701 5.328 3.746 1.00 0.93 O ATOM 0 H ASP A 27 3.079 8.993 2.883 1.00 0.46 H new ATOM 0 HA ASP A 27 0.242 8.078 2.589 1.00 0.54 H new ATOM 0 HB2 ASP A 27 2.254 7.487 4.824 1.00 0.72 H new ATOM 0 HB3 ASP A 27 0.549 7.091 4.903 1.00 0.72 H new ATOM 416 N ALA A 28 -0.453 9.581 4.641 1.00 0.47 N ATOM 417 CA ALA A 28 -0.947 10.741 5.450 1.00 0.43 C ATOM 418 C ALA A 28 0.067 11.096 6.548 1.00 0.39 C ATOM 419 O ALA A 28 0.462 12.239 6.689 1.00 0.40 O ATOM 420 CB ALA A 28 -2.299 10.366 6.079 1.00 0.51 C ATOM 0 H ALA A 28 -1.080 8.777 4.622 1.00 0.47 H new ATOM 0 HA ALA A 28 -1.069 11.611 4.805 1.00 0.43 H new ATOM 0 HB1 ALA A 28 -2.669 11.203 6.671 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -3.015 10.134 5.291 1.00 0.51 H new ATOM 0 HB3 ALA A 28 -2.172 9.495 6.722 1.00 0.51 H new ATOM 426 N ALA A 29 0.457 10.097 7.300 1.00 0.43 N ATOM 427 CA ALA A 29 1.442 10.300 8.405 1.00 0.44 C ATOM 428 C ALA A 29 2.665 11.082 7.917 1.00 0.36 C ATOM 429 O ALA A 29 3.045 12.055 8.532 1.00 0.43 O ATOM 430 CB ALA A 29 1.876 8.925 8.944 1.00 0.56 C ATOM 0 H ALA A 29 0.130 9.137 7.193 1.00 0.43 H new ATOM 0 HA ALA A 29 0.970 10.881 9.198 1.00 0.44 H new ATOM 0 HB1 ALA A 29 2.595 9.061 9.751 1.00 0.56 H new ATOM 0 HB2 ALA A 29 1.004 8.390 9.321 1.00 0.56 H new ATOM 0 HB3 ALA A 29 2.336 8.348 8.142 1.00 0.56 H new ATOM 436 N THR A 30 3.250 10.640 6.829 1.00 0.33 N ATOM 437 CA THR A 30 4.455 11.340 6.266 1.00 0.31 C ATOM 438 C THR A 30 4.197 12.851 6.207 1.00 0.30 C ATOM 439 O THR A 30 4.945 13.638 6.757 1.00 0.38 O ATOM 440 CB THR A 30 4.744 10.790 4.843 1.00 0.35 C ATOM 441 OG1 THR A 30 4.948 9.393 4.996 1.00 0.47 O ATOM 442 CG2 THR A 30 6.091 11.301 4.297 1.00 0.45 C ATOM 0 H THR A 30 2.945 9.821 6.303 1.00 0.33 H new ATOM 0 HA THR A 30 5.319 11.158 6.906 1.00 0.31 H new ATOM 0 HB THR A 30 3.926 11.083 4.185 1.00 0.35 H new ATOM 0 HG1 THR A 30 5.847 9.158 4.685 1.00 0.47 H new ATOM 0 HG21 THR A 30 6.257 10.894 3.300 1.00 0.45 H new ATOM 0 HG22 THR A 30 6.074 12.390 4.247 1.00 0.45 H new ATOM 0 HG23 THR A 30 6.896 10.981 4.958 1.00 0.45 H new ATOM 450 N ALA A 31 3.133 13.201 5.528 1.00 0.28 N ATOM 451 CA ALA A 31 2.762 14.646 5.396 1.00 0.31 C ATOM 452 C ALA A 31 2.732 15.303 6.769 1.00 0.35 C ATOM 453 O ALA A 31 3.422 16.279 6.989 1.00 0.40 O ATOM 454 CB ALA A 31 1.366 14.788 4.758 1.00 0.31 C ATOM 0 H ALA A 31 2.504 12.549 5.059 1.00 0.28 H new ATOM 0 HA ALA A 31 3.506 15.130 4.764 1.00 0.31 H new ATOM 0 HB1 ALA A 31 1.112 15.844 4.670 1.00 0.31 H new ATOM 0 HB2 ALA A 31 1.370 14.332 3.768 1.00 0.31 H new ATOM 0 HB3 ALA A 31 0.627 14.289 5.385 1.00 0.31 H new ATOM 460 N GLU A 32 1.932 14.733 7.638 1.00 0.35 N ATOM 461 CA GLU A 32 1.804 15.275 9.020 1.00 0.42 C ATOM 462 C GLU A 32 3.181 15.502 9.647 1.00 0.46 C ATOM 463 O GLU A 32 3.421 16.553 10.192 1.00 0.60 O ATOM 464 CB GLU A 32 0.990 14.293 9.892 1.00 0.45 C ATOM 465 CG GLU A 32 0.808 14.898 11.313 1.00 0.57 C ATOM 466 CD GLU A 32 -0.108 13.993 12.158 1.00 0.79 C ATOM 467 OE1 GLU A 32 -1.274 13.920 11.803 1.00 1.09 O ATOM 468 OE2 GLU A 32 0.411 13.424 13.105 1.00 0.93 O ATOM 0 H GLU A 32 1.360 13.911 7.444 1.00 0.35 H new ATOM 0 HA GLU A 32 1.287 16.233 8.967 1.00 0.42 H new ATOM 0 HB2 GLU A 32 0.018 14.105 9.437 1.00 0.45 H new ATOM 0 HB3 GLU A 32 1.503 13.334 9.956 1.00 0.45 H new ATOM 0 HG2 GLU A 32 1.778 15.003 11.799 1.00 0.57 H new ATOM 0 HG3 GLU A 32 0.378 15.897 11.240 1.00 0.57 H new ATOM 475 N LYS A 33 4.051 14.530 9.554 1.00 0.39 N ATOM 476 CA LYS A 33 5.416 14.671 10.146 1.00 0.44 C ATOM 477 C LYS A 33 6.221 15.853 9.591 1.00 0.43 C ATOM 478 O LYS A 33 6.707 16.659 10.362 1.00 0.50 O ATOM 479 CB LYS A 33 6.182 13.338 9.908 1.00 0.50 C ATOM 480 CG LYS A 33 7.612 13.368 10.511 1.00 0.61 C ATOM 481 CD LYS A 33 7.569 13.608 12.046 1.00 0.76 C ATOM 482 CE LYS A 33 8.992 13.557 12.630 1.00 0.81 C ATOM 483 NZ LYS A 33 9.588 12.202 12.447 1.00 1.11 N ATOM 0 H LYS A 33 3.874 13.639 9.091 1.00 0.39 H new ATOM 0 HA LYS A 33 5.295 14.882 11.209 1.00 0.44 H new ATOM 0 HB2 LYS A 33 5.621 12.515 10.349 1.00 0.50 H new ATOM 0 HB3 LYS A 33 6.245 13.143 8.837 1.00 0.50 H new ATOM 0 HG2 LYS A 33 8.118 12.425 10.302 1.00 0.61 H new ATOM 0 HG3 LYS A 33 8.195 14.156 10.033 1.00 0.61 H new ATOM 0 HD2 LYS A 33 7.115 14.576 12.258 1.00 0.76 H new ATOM 0 HD3 LYS A 33 6.945 12.852 12.523 1.00 0.76 H new ATOM 0 HE2 LYS A 33 9.618 14.304 12.142 1.00 0.81 H new ATOM 0 HE3 LYS A 33 8.965 13.808 13.690 1.00 0.81 H new ATOM 0 HZ1 LYS A 33 10.384 12.081 13.105 1.00 1.11 H new ATOM 0 HZ2 LYS A 33 8.867 11.477 12.638 1.00 1.11 H new ATOM 0 HZ3 LYS A 33 9.929 12.102 11.470 1.00 1.11 H new ATOM 497 N VAL A 34 6.346 15.950 8.291 1.00 0.39 N ATOM 498 CA VAL A 34 7.139 17.102 7.737 1.00 0.39 C ATOM 499 C VAL A 34 6.450 18.411 8.105 1.00 0.40 C ATOM 500 O VAL A 34 7.075 19.314 8.628 1.00 0.47 O ATOM 501 CB VAL A 34 7.241 16.947 6.198 1.00 0.44 C ATOM 502 CG1 VAL A 34 8.040 18.125 5.588 1.00 0.61 C ATOM 503 CG2 VAL A 34 7.963 15.624 5.859 1.00 0.61 C ATOM 0 H VAL A 34 5.950 15.308 7.605 1.00 0.39 H new ATOM 0 HA VAL A 34 8.144 17.110 8.159 1.00 0.39 H new ATOM 0 HB VAL A 34 6.234 16.942 5.781 1.00 0.44 H new ATOM 0 HG11 VAL A 34 8.102 18.001 4.507 1.00 0.61 H new ATOM 0 HG12 VAL A 34 7.536 19.064 5.817 1.00 0.61 H new ATOM 0 HG13 VAL A 34 9.045 18.140 6.010 1.00 0.61 H new ATOM 0 HG21 VAL A 34 8.034 15.515 4.777 1.00 0.61 H new ATOM 0 HG22 VAL A 34 8.964 15.635 6.289 1.00 0.61 H new ATOM 0 HG23 VAL A 34 7.400 14.786 6.271 1.00 0.61 H new ATOM 513 N PHE A 35 5.177 18.477 7.827 1.00 0.40 N ATOM 514 CA PHE A 35 4.418 19.710 8.152 1.00 0.41 C ATOM 515 C PHE A 35 4.584 20.050 9.644 1.00 0.43 C ATOM 516 O PHE A 35 4.794 21.194 9.985 1.00 0.44 O ATOM 517 CB PHE A 35 2.934 19.479 7.799 1.00 0.44 C ATOM 518 CG PHE A 35 2.640 19.666 6.286 1.00 0.40 C ATOM 519 CD1 PHE A 35 3.220 20.694 5.551 1.00 0.42 C ATOM 520 CD2 PHE A 35 1.759 18.815 5.640 1.00 0.43 C ATOM 521 CE1 PHE A 35 2.924 20.868 4.215 1.00 0.44 C ATOM 522 CE2 PHE A 35 1.462 18.989 4.300 1.00 0.44 C ATOM 523 CZ PHE A 35 2.046 20.017 3.586 1.00 0.42 C ATOM 0 H PHE A 35 4.634 17.732 7.391 1.00 0.40 H new ATOM 0 HA PHE A 35 4.798 20.552 7.574 1.00 0.41 H new ATOM 0 HB2 PHE A 35 2.647 18.471 8.099 1.00 0.44 H new ATOM 0 HB3 PHE A 35 2.317 20.170 8.373 1.00 0.44 H new ATOM 0 HD1 PHE A 35 3.913 21.367 6.034 1.00 0.42 H new ATOM 0 HD2 PHE A 35 1.299 18.006 6.188 1.00 0.43 H new ATOM 0 HE1 PHE A 35 3.383 21.674 3.662 1.00 0.44 H new ATOM 0 HE2 PHE A 35 0.771 18.319 3.811 1.00 0.44 H new ATOM 0 HZ PHE A 35 1.814 20.152 2.540 1.00 0.42 H new ATOM 533 N LYS A 36 4.495 19.060 10.498 1.00 0.46 N ATOM 534 CA LYS A 36 4.645 19.276 11.971 1.00 0.48 C ATOM 535 C LYS A 36 5.990 19.960 12.236 1.00 0.48 C ATOM 536 O LYS A 36 6.015 21.016 12.835 1.00 0.58 O ATOM 537 CB LYS A 36 4.572 17.900 12.684 1.00 0.49 C ATOM 538 CG LYS A 36 4.606 18.024 14.229 1.00 0.42 C ATOM 539 CD LYS A 36 3.346 18.771 14.732 1.00 0.54 C ATOM 540 CE LYS A 36 3.273 18.739 16.267 1.00 0.51 C ATOM 541 NZ LYS A 36 4.471 19.394 16.857 1.00 0.84 N ATOM 0 H LYS A 36 4.321 18.091 10.230 1.00 0.46 H new ATOM 0 HA LYS A 36 3.848 19.914 12.355 1.00 0.48 H new ATOM 0 HB2 LYS A 36 3.657 17.388 12.385 1.00 0.49 H new ATOM 0 HB3 LYS A 36 5.406 17.280 12.355 1.00 0.49 H new ATOM 0 HG2 LYS A 36 4.655 17.033 14.680 1.00 0.42 H new ATOM 0 HG3 LYS A 36 5.503 18.560 14.539 1.00 0.42 H new ATOM 0 HD2 LYS A 36 3.367 19.804 14.385 1.00 0.54 H new ATOM 0 HD3 LYS A 36 2.452 18.311 14.311 1.00 0.54 H new ATOM 0 HE2 LYS A 36 2.370 19.247 16.605 1.00 0.51 H new ATOM 0 HE3 LYS A 36 3.207 17.707 16.613 1.00 0.51 H new ATOM 0 HZ1 LYS A 36 4.975 18.715 17.462 1.00 0.84 H new ATOM 0 HZ2 LYS A 36 5.102 19.714 16.095 1.00 0.84 H new ATOM 0 HZ3 LYS A 36 4.174 20.211 17.427 1.00 0.84 H new ATOM 555 N GLN A 37 7.066 19.347 11.793 1.00 0.46 N ATOM 556 CA GLN A 37 8.420 19.961 12.011 1.00 0.48 C ATOM 557 C GLN A 37 8.373 21.439 11.607 1.00 0.47 C ATOM 558 O GLN A 37 8.786 22.296 12.361 1.00 0.52 O ATOM 559 CB GLN A 37 9.461 19.205 11.160 1.00 0.53 C ATOM 560 CG GLN A 37 9.617 17.776 11.713 1.00 0.64 C ATOM 561 CD GLN A 37 10.636 17.010 10.864 1.00 0.76 C ATOM 562 OE1 GLN A 37 11.805 17.342 10.819 1.00 0.89 O ATOM 563 NE2 GLN A 37 10.233 15.981 10.175 1.00 0.96 N ATOM 0 H GLN A 37 7.067 18.457 11.295 1.00 0.46 H new ATOM 0 HA GLN A 37 8.701 19.889 13.062 1.00 0.48 H new ATOM 0 HB2 GLN A 37 9.144 19.173 10.118 1.00 0.53 H new ATOM 0 HB3 GLN A 37 10.418 19.726 11.186 1.00 0.53 H new ATOM 0 HG2 GLN A 37 9.945 17.810 12.752 1.00 0.64 H new ATOM 0 HG3 GLN A 37 8.656 17.262 11.699 1.00 0.64 H new ATOM 0 HE21 GLN A 37 9.254 15.697 10.208 1.00 0.96 H new ATOM 0 HE22 GLN A 37 10.896 15.459 9.602 1.00 0.96 H new ATOM 572 N TYR A 38 7.866 21.691 10.428 1.00 0.45 N ATOM 573 CA TYR A 38 7.767 23.105 9.942 1.00 0.45 C ATOM 574 C TYR A 38 6.997 23.969 10.958 1.00 0.49 C ATOM 575 O TYR A 38 7.505 24.965 11.431 1.00 0.52 O ATOM 576 CB TYR A 38 7.041 23.129 8.578 1.00 0.49 C ATOM 577 CG TYR A 38 6.782 24.585 8.150 1.00 0.34 C ATOM 578 CD1 TYR A 38 7.837 25.463 7.970 1.00 0.42 C ATOM 579 CD2 TYR A 38 5.490 25.034 7.945 1.00 0.50 C ATOM 580 CE1 TYR A 38 7.601 26.769 7.591 1.00 0.48 C ATOM 581 CE2 TYR A 38 5.255 26.342 7.565 1.00 0.58 C ATOM 582 CZ TYR A 38 6.311 27.216 7.387 1.00 0.51 C ATOM 583 OH TYR A 38 6.093 28.525 7.004 1.00 0.74 O ATOM 0 H TYR A 38 7.517 20.984 9.781 1.00 0.45 H new ATOM 0 HA TYR A 38 8.771 23.513 9.829 1.00 0.45 H new ATOM 0 HB2 TYR A 38 7.644 22.621 7.826 1.00 0.49 H new ATOM 0 HB3 TYR A 38 6.097 22.588 8.648 1.00 0.49 H new ATOM 0 HD1 TYR A 38 8.850 25.124 8.127 1.00 0.42 H new ATOM 0 HD2 TYR A 38 4.659 24.358 8.083 1.00 0.50 H new ATOM 0 HE1 TYR A 38 8.431 27.446 7.453 1.00 0.48 H new ATOM 0 HE2 TYR A 38 4.242 26.682 7.407 1.00 0.58 H new ATOM 0 HH TYR A 38 5.131 28.680 6.901 1.00 0.74 H new ATOM 593 N ALA A 39 5.792 23.567 11.267 1.00 0.47 N ATOM 594 CA ALA A 39 4.957 24.333 12.245 1.00 0.51 C ATOM 595 C ALA A 39 5.713 24.599 13.539 1.00 0.46 C ATOM 596 O ALA A 39 5.543 25.648 14.120 1.00 0.50 O ATOM 597 CB ALA A 39 3.681 23.547 12.538 1.00 0.59 C ATOM 0 H ALA A 39 5.345 22.735 10.882 1.00 0.47 H new ATOM 0 HA ALA A 39 4.709 25.299 11.804 1.00 0.51 H new ATOM 0 HB1 ALA A 39 3.068 24.100 13.250 1.00 0.59 H new ATOM 0 HB2 ALA A 39 3.122 23.403 11.613 1.00 0.59 H new ATOM 0 HB3 ALA A 39 3.941 22.576 12.960 1.00 0.59 H new ATOM 603 N ASN A 40 6.513 23.652 13.960 1.00 0.51 N ATOM 604 CA ASN A 40 7.299 23.842 15.219 1.00 0.51 C ATOM 605 C ASN A 40 8.319 24.948 14.950 1.00 0.56 C ATOM 606 O ASN A 40 8.344 25.930 15.668 1.00 0.67 O ATOM 607 CB ASN A 40 7.988 22.505 15.574 1.00 0.54 C ATOM 608 CG ASN A 40 6.948 21.501 16.093 1.00 0.66 C ATOM 609 OD1 ASN A 40 7.210 20.318 16.191 1.00 0.87 O ATOM 610 ND2 ASN A 40 5.762 21.915 16.442 1.00 0.76 N ATOM 0 H ASN A 40 6.656 22.759 13.489 1.00 0.51 H new ATOM 0 HA ASN A 40 6.670 24.129 16.062 1.00 0.51 H new ATOM 0 HB2 ASN A 40 8.490 22.100 14.695 1.00 0.54 H new ATOM 0 HB3 ASN A 40 8.755 22.671 16.331 1.00 0.54 H new ATOM 0 HD21 ASN A 40 5.072 21.250 16.791 1.00 0.76 H new ATOM 0 HD22 ASN A 40 5.524 22.904 16.367 1.00 0.76 H new ATOM 617 N ASP A 41 9.120 24.743 13.931 1.00 0.53 N ATOM 618 CA ASP A 41 10.172 25.730 13.519 1.00 0.57 C ATOM 619 C ASP A 41 9.585 27.148 13.613 1.00 0.62 C ATOM 620 O ASP A 41 10.150 28.039 14.218 1.00 0.77 O ATOM 621 CB ASP A 41 10.593 25.407 12.084 1.00 0.59 C ATOM 622 CG ASP A 41 11.790 26.270 11.641 1.00 0.76 C ATOM 623 OD1 ASP A 41 11.577 27.460 11.467 1.00 0.99 O ATOM 624 OD2 ASP A 41 12.852 25.686 11.502 1.00 0.99 O ATOM 0 H ASP A 41 9.087 23.906 13.349 1.00 0.53 H new ATOM 0 HA ASP A 41 11.045 25.673 14.170 1.00 0.57 H new ATOM 0 HB2 ASP A 41 10.856 24.352 12.009 1.00 0.59 H new ATOM 0 HB3 ASP A 41 9.753 25.575 11.410 1.00 0.59 H new ATOM 629 N ASN A 42 8.441 27.270 12.986 1.00 0.64 N ATOM 630 CA ASN A 42 7.687 28.555 12.947 1.00 0.71 C ATOM 631 C ASN A 42 7.281 28.992 14.375 1.00 0.74 C ATOM 632 O ASN A 42 7.676 30.047 14.829 1.00 0.88 O ATOM 633 CB ASN A 42 6.454 28.328 12.046 1.00 0.72 C ATOM 634 CG ASN A 42 5.621 29.604 11.830 1.00 0.86 C ATOM 635 OD1 ASN A 42 4.576 29.564 11.210 1.00 0.99 O ATOM 636 ND2 ASN A 42 6.023 30.751 12.304 1.00 0.98 N ATOM 0 H ASN A 42 7.988 26.506 12.485 1.00 0.64 H new ATOM 0 HA ASN A 42 8.301 29.359 12.543 1.00 0.71 H new ATOM 0 HB2 ASN A 42 6.783 27.948 11.079 1.00 0.72 H new ATOM 0 HB3 ASN A 42 5.822 27.560 12.492 1.00 0.72 H new ATOM 0 HD21 ASN A 42 5.464 31.590 12.151 1.00 0.98 H new ATOM 0 HD22 ASN A 42 6.897 30.809 12.827 1.00 0.98 H new ATOM 643 N GLY A 43 6.504 28.162 15.027 1.00 0.69 N ATOM 644 CA GLY A 43 6.012 28.420 16.417 1.00 0.78 C ATOM 645 C GLY A 43 4.486 28.579 16.394 1.00 0.75 C ATOM 646 O GLY A 43 3.949 29.453 17.047 1.00 0.93 O ATOM 0 H GLY A 43 6.178 27.279 14.635 1.00 0.69 H new ATOM 0 HA2 GLY A 43 6.293 27.596 17.073 1.00 0.78 H new ATOM 0 HA3 GLY A 43 6.477 29.321 16.818 1.00 0.78 H new ATOM 650 N VAL A 44 3.841 27.721 15.639 1.00 0.58 N ATOM 651 CA VAL A 44 2.346 27.756 15.514 1.00 0.53 C ATOM 652 C VAL A 44 1.708 26.378 15.820 1.00 0.44 C ATOM 653 O VAL A 44 1.462 25.591 14.928 1.00 0.50 O ATOM 654 CB VAL A 44 2.031 28.279 14.060 1.00 0.53 C ATOM 655 CG1 VAL A 44 2.667 27.406 12.948 1.00 0.53 C ATOM 656 CG2 VAL A 44 0.507 28.382 13.840 1.00 0.60 C ATOM 0 H VAL A 44 4.294 26.986 15.095 1.00 0.58 H new ATOM 0 HA VAL A 44 1.903 28.425 16.252 1.00 0.53 H new ATOM 0 HB VAL A 44 2.482 29.268 13.986 1.00 0.53 H new ATOM 0 HG11 VAL A 44 2.413 27.819 11.972 1.00 0.53 H new ATOM 0 HG12 VAL A 44 3.750 27.397 13.068 1.00 0.53 H new ATOM 0 HG13 VAL A 44 2.285 26.388 13.022 1.00 0.53 H new ATOM 0 HG21 VAL A 44 0.309 28.745 12.831 1.00 0.60 H new ATOM 0 HG22 VAL A 44 0.054 27.399 13.968 1.00 0.60 H new ATOM 0 HG23 VAL A 44 0.081 29.075 14.565 1.00 0.60 H new ATOM 666 N ASP A 45 1.460 26.112 17.083 1.00 0.47 N ATOM 667 CA ASP A 45 0.846 24.798 17.494 1.00 0.49 C ATOM 668 C ASP A 45 -0.351 24.887 18.483 1.00 0.52 C ATOM 669 O ASP A 45 -0.153 24.893 19.683 1.00 0.82 O ATOM 670 CB ASP A 45 1.979 23.921 18.102 1.00 0.65 C ATOM 671 CG ASP A 45 3.044 23.562 17.035 1.00 0.60 C ATOM 672 OD1 ASP A 45 3.779 24.454 16.639 1.00 0.63 O ATOM 673 OD2 ASP A 45 3.060 22.396 16.672 1.00 0.77 O ATOM 0 H ASP A 45 1.657 26.750 17.854 1.00 0.47 H new ATOM 0 HA ASP A 45 0.410 24.362 16.595 1.00 0.49 H new ATOM 0 HB2 ASP A 45 2.452 24.454 18.927 1.00 0.65 H new ATOM 0 HB3 ASP A 45 1.553 23.007 18.516 1.00 0.65 H new ATOM 678 N GLY A 46 -1.554 24.956 17.954 1.00 0.43 N ATOM 679 CA GLY A 46 -2.798 25.038 18.804 1.00 0.50 C ATOM 680 C GLY A 46 -3.717 23.848 18.462 1.00 0.50 C ATOM 681 O GLY A 46 -3.888 22.930 19.239 1.00 0.64 O ATOM 0 H GLY A 46 -1.732 24.959 16.950 1.00 0.43 H new ATOM 0 HA2 GLY A 46 -2.534 25.018 19.861 1.00 0.50 H new ATOM 0 HA3 GLY A 46 -3.317 25.979 18.623 1.00 0.50 H new ATOM 685 N GLU A 47 -4.273 23.932 17.283 1.00 0.40 N ATOM 686 CA GLU A 47 -5.197 22.911 16.705 1.00 0.43 C ATOM 687 C GLU A 47 -4.408 22.616 15.433 1.00 0.47 C ATOM 688 O GLU A 47 -4.316 23.454 14.559 1.00 0.66 O ATOM 689 CB GLU A 47 -6.586 23.545 16.407 1.00 0.37 C ATOM 690 CG GLU A 47 -7.292 23.981 17.734 1.00 0.42 C ATOM 691 CD GLU A 47 -6.666 25.229 18.414 1.00 0.38 C ATOM 692 OE1 GLU A 47 -5.993 25.982 17.732 1.00 0.40 O ATOM 693 OE2 GLU A 47 -6.911 25.370 19.602 1.00 0.57 O ATOM 0 H GLU A 47 -4.111 24.721 16.658 1.00 0.40 H new ATOM 0 HA GLU A 47 -5.432 22.043 17.322 1.00 0.43 H new ATOM 0 HB2 GLU A 47 -6.464 24.409 15.753 1.00 0.37 H new ATOM 0 HB3 GLU A 47 -7.212 22.828 15.875 1.00 0.37 H new ATOM 0 HG2 GLU A 47 -8.342 24.186 17.523 1.00 0.42 H new ATOM 0 HG3 GLU A 47 -7.265 23.148 18.436 1.00 0.42 H new ATOM 700 N TRP A 48 -3.860 21.434 15.387 1.00 0.39 N ATOM 701 CA TRP A 48 -3.028 20.987 14.225 1.00 0.38 C ATOM 702 C TRP A 48 -3.582 19.703 13.581 1.00 0.37 C ATOM 703 O TRP A 48 -3.390 18.625 14.115 1.00 0.49 O ATOM 704 CB TRP A 48 -1.686 20.806 14.818 1.00 0.40 C ATOM 705 CG TRP A 48 -0.442 21.019 13.961 1.00 0.43 C ATOM 706 CD1 TRP A 48 0.742 21.168 14.586 1.00 0.51 C ATOM 707 CD2 TRP A 48 -0.258 21.097 12.627 1.00 0.43 C ATOM 708 NE1 TRP A 48 1.595 21.331 13.604 1.00 0.55 N ATOM 709 CE2 TRP A 48 1.087 21.303 12.385 1.00 0.50 C ATOM 710 CE3 TRP A 48 -1.120 21.020 11.559 1.00 0.40 C ATOM 711 CZ2 TRP A 48 1.557 21.427 11.102 1.00 0.52 C ATOM 712 CZ3 TRP A 48 -0.651 21.147 10.277 1.00 0.42 C ATOM 713 CH2 TRP A 48 0.684 21.351 10.049 1.00 0.48 C ATOM 0 H TRP A 48 -3.955 20.737 16.126 1.00 0.39 H new ATOM 0 HA TRP A 48 -3.020 21.701 13.401 1.00 0.38 H new ATOM 0 HB2 TRP A 48 -1.613 21.482 15.670 1.00 0.40 H new ATOM 0 HB3 TRP A 48 -1.639 19.791 15.212 1.00 0.40 H new ATOM 0 HD1 TRP A 48 0.942 21.156 15.647 1.00 0.51 H new ATOM 0 HE1 TRP A 48 2.591 21.471 13.771 1.00 0.55 H new ATOM 0 HE3 TRP A 48 -2.174 20.858 11.731 1.00 0.40 H new ATOM 0 HZ2 TRP A 48 2.610 21.584 10.923 1.00 0.52 H new ATOM 0 HZ3 TRP A 48 -1.336 21.086 9.444 1.00 0.42 H new ATOM 0 HH2 TRP A 48 1.049 21.452 9.038 1.00 0.48 H new ATOM 724 N THR A 49 -4.252 19.830 12.468 1.00 0.30 N ATOM 725 CA THR A 49 -4.816 18.610 11.797 1.00 0.31 C ATOM 726 C THR A 49 -4.998 18.836 10.307 1.00 0.31 C ATOM 727 O THR A 49 -4.583 19.850 9.799 1.00 0.42 O ATOM 728 CB THR A 49 -6.184 18.213 12.393 1.00 0.32 C ATOM 729 OG1 THR A 49 -6.218 18.649 13.746 1.00 0.43 O ATOM 730 CG2 THR A 49 -6.123 16.688 12.545 1.00 0.43 C ATOM 0 H THR A 49 -4.435 20.714 11.993 1.00 0.30 H new ATOM 0 HA THR A 49 -4.098 17.808 11.967 1.00 0.31 H new ATOM 0 HB THR A 49 -7.003 18.604 11.789 1.00 0.32 H new ATOM 0 HG1 THR A 49 -7.080 18.409 14.146 1.00 0.43 H new ATOM 0 HG21 THR A 49 -7.062 16.326 12.964 1.00 0.43 H new ATOM 0 HG22 THR A 49 -5.962 16.231 11.569 1.00 0.43 H new ATOM 0 HG23 THR A 49 -5.302 16.421 13.210 1.00 0.43 H new ATOM 738 N TYR A 50 -5.615 17.896 9.641 1.00 0.30 N ATOM 739 CA TYR A 50 -5.841 18.008 8.169 1.00 0.35 C ATOM 740 C TYR A 50 -7.287 18.175 7.655 1.00 0.33 C ATOM 741 O TYR A 50 -8.258 18.020 8.368 1.00 0.37 O ATOM 742 CB TYR A 50 -5.131 16.749 7.586 1.00 0.37 C ATOM 743 CG TYR A 50 -6.057 15.688 6.969 1.00 0.33 C ATOM 744 CD1 TYR A 50 -7.055 15.105 7.724 1.00 0.37 C ATOM 745 CD2 TYR A 50 -5.886 15.291 5.659 1.00 0.43 C ATOM 746 CE1 TYR A 50 -7.871 14.139 7.178 1.00 0.36 C ATOM 747 CE2 TYR A 50 -6.704 14.322 5.110 1.00 0.45 C ATOM 748 CZ TYR A 50 -7.701 13.740 5.868 1.00 0.35 C ATOM 749 OH TYR A 50 -8.513 12.768 5.320 1.00 0.42 O ATOM 0 H TYR A 50 -5.978 17.041 10.062 1.00 0.30 H new ATOM 0 HA TYR A 50 -5.436 18.960 7.827 1.00 0.35 H new ATOM 0 HB2 TYR A 50 -4.423 17.074 6.824 1.00 0.37 H new ATOM 0 HB3 TYR A 50 -4.551 16.281 8.381 1.00 0.37 H new ATOM 0 HD1 TYR A 50 -7.197 15.409 8.751 1.00 0.37 H new ATOM 0 HD2 TYR A 50 -5.108 15.740 5.059 1.00 0.43 H new ATOM 0 HE1 TYR A 50 -8.649 13.691 7.779 1.00 0.36 H new ATOM 0 HE2 TYR A 50 -6.563 14.018 4.083 1.00 0.45 H new ATOM 0 HH TYR A 50 -8.253 12.612 4.388 1.00 0.42 H new ATOM 759 N ASP A 51 -7.312 18.495 6.383 1.00 0.35 N ATOM 760 CA ASP A 51 -8.538 18.734 5.564 1.00 0.38 C ATOM 761 C ASP A 51 -8.581 17.724 4.426 1.00 0.32 C ATOM 762 O ASP A 51 -7.580 17.431 3.800 1.00 0.36 O ATOM 763 CB ASP A 51 -8.465 20.188 5.034 1.00 0.45 C ATOM 764 CG ASP A 51 -9.424 20.438 3.852 1.00 0.49 C ATOM 765 OD1 ASP A 51 -9.056 20.041 2.755 1.00 0.51 O ATOM 766 OD2 ASP A 51 -10.468 21.007 4.119 1.00 0.67 O ATOM 0 H ASP A 51 -6.455 18.608 5.841 1.00 0.35 H new ATOM 0 HA ASP A 51 -9.448 18.609 6.151 1.00 0.38 H new ATOM 0 HB2 ASP A 51 -8.704 20.878 5.843 1.00 0.45 H new ATOM 0 HB3 ASP A 51 -7.444 20.406 4.721 1.00 0.45 H new ATOM 829 N THR A 56 -5.863 19.427 1.720 1.00 0.36 N ATOM 830 CA THR A 56 -4.974 20.421 2.399 1.00 0.38 C ATOM 831 C THR A 56 -4.786 20.009 3.860 1.00 0.37 C ATOM 832 O THR A 56 -5.484 19.151 4.355 1.00 0.41 O ATOM 833 CB THR A 56 -5.665 21.785 2.260 1.00 0.42 C ATOM 834 OG1 THR A 56 -5.754 21.978 0.856 1.00 0.47 O ATOM 835 CG2 THR A 56 -4.788 22.945 2.729 1.00 0.50 C ATOM 0 HA THR A 56 -3.980 20.470 1.955 1.00 0.38 H new ATOM 0 HB THR A 56 -6.593 21.779 2.831 1.00 0.42 H new ATOM 0 HG1 THR A 56 -5.875 21.112 0.414 1.00 0.47 H new ATOM 0 HG21 THR A 56 -5.329 23.883 2.607 1.00 0.50 H new ATOM 0 HG22 THR A 56 -4.534 22.807 3.780 1.00 0.50 H new ATOM 0 HG23 THR A 56 -3.874 22.974 2.135 1.00 0.50 H new ATOM 843 N PHE A 57 -3.838 20.631 4.507 1.00 0.34 N ATOM 844 CA PHE A 57 -3.546 20.326 5.939 1.00 0.33 C ATOM 845 C PHE A 57 -3.672 21.695 6.627 1.00 0.34 C ATOM 846 O PHE A 57 -3.539 22.708 5.971 1.00 0.37 O ATOM 847 CB PHE A 57 -2.135 19.735 5.988 1.00 0.34 C ATOM 848 CG PHE A 57 -2.054 18.578 6.998 1.00 0.30 C ATOM 849 CD1 PHE A 57 -2.295 18.778 8.336 1.00 0.29 C ATOM 850 CD2 PHE A 57 -1.747 17.300 6.557 1.00 0.36 C ATOM 851 CE1 PHE A 57 -2.240 17.729 9.229 1.00 0.32 C ATOM 852 CE2 PHE A 57 -1.690 16.246 7.448 1.00 0.39 C ATOM 853 CZ PHE A 57 -1.939 16.462 8.787 1.00 0.34 C ATOM 0 H PHE A 57 -3.243 21.351 4.097 1.00 0.34 H new ATOM 0 HA PHE A 57 -4.202 19.605 6.427 1.00 0.33 H new ATOM 0 HB2 PHE A 57 -1.852 19.378 4.998 1.00 0.34 H new ATOM 0 HB3 PHE A 57 -1.421 20.512 6.262 1.00 0.34 H new ATOM 0 HD1 PHE A 57 -2.531 19.770 8.693 1.00 0.29 H new ATOM 0 HD2 PHE A 57 -1.551 17.127 5.509 1.00 0.36 H new ATOM 0 HE1 PHE A 57 -2.434 17.903 10.277 1.00 0.32 H new ATOM 0 HE2 PHE A 57 -1.451 15.253 7.096 1.00 0.39 H new ATOM 0 HZ PHE A 57 -1.898 15.640 9.486 1.00 0.34 H new ATOM 863 N THR A 58 -3.917 21.741 7.909 1.00 0.34 N ATOM 864 CA THR A 58 -4.051 23.080 8.576 1.00 0.35 C ATOM 865 C THR A 58 -3.627 23.128 10.032 1.00 0.31 C ATOM 866 O THR A 58 -3.775 22.181 10.775 1.00 0.38 O ATOM 867 CB THR A 58 -5.473 23.547 8.617 1.00 0.36 C ATOM 868 OG1 THR A 58 -6.108 23.100 7.426 1.00 0.47 O ATOM 869 CG2 THR A 58 -5.582 25.072 8.546 1.00 0.45 C ATOM 0 H THR A 58 -4.029 20.930 8.518 1.00 0.34 H new ATOM 0 HA THR A 58 -3.395 23.698 7.963 1.00 0.35 H new ATOM 0 HB THR A 58 -5.911 23.172 9.542 1.00 0.36 H new ATOM 0 HG1 THR A 58 -7.044 23.391 7.425 1.00 0.47 H new ATOM 0 HG21 THR A 58 -6.632 25.364 8.579 1.00 0.45 H new ATOM 0 HG22 THR A 58 -5.056 25.514 9.392 1.00 0.45 H new ATOM 0 HG23 THR A 58 -5.136 25.426 7.616 1.00 0.45 H new ATOM 877 N VAL A 59 -3.130 24.277 10.373 1.00 0.29 N ATOM 878 CA VAL A 59 -2.675 24.529 11.755 1.00 0.29 C ATOM 879 C VAL A 59 -3.120 25.935 12.128 1.00 0.26 C ATOM 880 O VAL A 59 -2.854 26.899 11.441 1.00 0.38 O ATOM 881 CB VAL A 59 -1.188 24.356 11.746 1.00 0.32 C ATOM 882 CG1 VAL A 59 -0.547 25.308 10.802 1.00 0.33 C ATOM 883 CG2 VAL A 59 -0.590 24.451 13.157 1.00 0.38 C ATOM 0 H VAL A 59 -3.019 25.066 9.737 1.00 0.29 H new ATOM 0 HA VAL A 59 -3.093 23.849 12.497 1.00 0.29 H new ATOM 0 HB VAL A 59 -0.976 23.348 11.389 1.00 0.32 H new ATOM 0 HG11 VAL A 59 0.533 25.161 10.815 1.00 0.33 H new ATOM 0 HG12 VAL A 59 -0.925 25.132 9.795 1.00 0.33 H new ATOM 0 HG13 VAL A 59 -0.778 26.330 11.103 1.00 0.33 H new ATOM 0 HG21 VAL A 59 0.491 24.320 13.104 1.00 0.38 H new ATOM 0 HG22 VAL A 59 -0.816 25.428 13.583 1.00 0.38 H new ATOM 0 HG23 VAL A 59 -1.019 23.672 13.787 1.00 0.38 H new ATOM 893 N THR A 60 -3.815 26.003 13.217 1.00 0.36 N ATOM 894 CA THR A 60 -4.318 27.317 13.717 1.00 0.36 C ATOM 895 C THR A 60 -4.147 27.394 15.235 1.00 0.35 C ATOM 896 O THR A 60 -4.031 26.365 15.862 1.00 0.39 O ATOM 897 CB THR A 60 -5.791 27.413 13.305 1.00 0.38 C ATOM 898 OG1 THR A 60 -6.246 28.697 13.710 1.00 0.51 O ATOM 899 CG2 THR A 60 -6.695 26.417 14.056 1.00 0.45 C ATOM 0 H THR A 60 -4.063 25.200 13.795 1.00 0.36 H new ATOM 0 HA THR A 60 -3.760 28.152 13.294 1.00 0.36 H new ATOM 0 HB THR A 60 -5.847 27.213 12.235 1.00 0.38 H new ATOM 0 HG1 THR A 60 -5.769 29.388 13.204 1.00 0.51 H new ATOM 0 HG21 THR A 60 -7.725 26.535 13.719 1.00 0.45 H new ATOM 0 HG22 THR A 60 -6.362 25.399 13.854 1.00 0.45 H new ATOM 0 HG23 THR A 60 -6.639 26.611 15.127 1.00 0.45 H new