USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 325 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 17 ASN : amide:sc= -11.5! C(o=-14!,f=-32!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ 156:sc= -2.1! (180deg=-2.69!) USER MOD Single : A 1 THR N :NH3+ -108:sc= 0.54 (180deg=-0.021) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.263 USER MOD Single : A 7 SER OG : rot 95:sc= 1 USER MOD Single : A 8 MET CE :methyl 163:sc= 0 (180deg=-0.545) USER MOD Single : A 10 CYS SG : rot 78:sc= 0.858 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.144 F(o=-2.7!,f=-0.14) USER MOD Single : A 14 SER OG : rot -92:sc= 0.563 USER MOD Single : A 15 THR OG1 : rot -104:sc= 0.0815 USER MOD Single : A 21 TYR OH : rot 180:sc= 0.495 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -5.42! C(o=-5.4!,f=-7.4!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 177:sc= -1.22 (180deg=-1.28) USER MOD Single : A 38 SER OG : rot 130:sc= 1.34 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 17.012 10.219 -5.062 1.00 0.00 N ATOM 2 CA THR A 1 16.915 8.748 -5.248 1.00 0.00 C ATOM 3 C THR A 1 17.335 8.033 -3.953 1.00 0.00 C ATOM 4 O THR A 1 18.043 7.040 -3.977 1.00 0.00 O ATOM 5 CB THR A 1 17.841 8.341 -6.403 1.00 0.00 C ATOM 6 OG1 THR A 1 18.371 9.515 -7.018 1.00 0.00 O ATOM 7 CG2 THR A 1 17.055 7.524 -7.436 1.00 0.00 C ATOM 0 H1 THR A 1 16.056 10.625 -5.005 1.00 0.00 H new ATOM 0 H2 THR A 1 17.528 10.424 -4.183 1.00 0.00 H new ATOM 0 H3 THR A 1 17.519 10.638 -5.867 1.00 0.00 H new ATOM 0 HA THR A 1 15.889 8.465 -5.482 1.00 0.00 H new ATOM 0 HB THR A 1 18.658 7.732 -6.016 1.00 0.00 H new ATOM 0 HG1 THR A 1 18.964 9.259 -7.755 1.00 0.00 H new ATOM 0 HG21 THR A 1 17.717 7.238 -8.253 1.00 0.00 H new ATOM 0 HG22 THR A 1 16.655 6.628 -6.963 1.00 0.00 H new ATOM 0 HG23 THR A 1 16.234 8.125 -7.827 1.00 0.00 H new ATOM 17 N VAL A 2 16.894 8.520 -2.821 1.00 0.00 N ATOM 18 CA VAL A 2 17.254 7.873 -1.524 1.00 0.00 C ATOM 19 C VAL A 2 17.090 6.356 -1.643 1.00 0.00 C ATOM 20 O VAL A 2 17.915 5.599 -1.177 1.00 0.00 O ATOM 21 CB VAL A 2 16.338 8.398 -0.411 1.00 0.00 C ATOM 22 CG1 VAL A 2 17.007 8.187 0.952 1.00 0.00 C ATOM 23 CG2 VAL A 2 16.083 9.893 -0.619 1.00 0.00 C ATOM 0 H VAL A 2 16.297 9.343 -2.740 1.00 0.00 H new ATOM 0 HA VAL A 2 18.290 8.109 -1.282 1.00 0.00 H new ATOM 0 HB VAL A 2 15.393 7.856 -0.441 1.00 0.00 H new ATOM 0 HG11 VAL A 2 16.353 8.561 1.740 1.00 0.00 H new ATOM 0 HG12 VAL A 2 17.190 7.124 1.107 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.954 8.726 0.980 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.432 10.265 0.172 1.00 0.00 H new ATOM 0 HG22 VAL A 2 17.031 10.431 -0.592 1.00 0.00 H new ATOM 0 HG23 VAL A 2 15.604 10.049 -1.586 1.00 0.00 H new ATOM 33 N PHE A 3 16.044 5.908 -2.282 1.00 0.00 N ATOM 34 CA PHE A 3 15.844 4.437 -2.449 1.00 0.00 C ATOM 35 C PHE A 3 17.112 3.831 -3.056 1.00 0.00 C ATOM 36 O PHE A 3 17.528 2.742 -2.705 1.00 0.00 O ATOM 37 CB PHE A 3 14.649 4.173 -3.378 1.00 0.00 C ATOM 38 CG PHE A 3 13.667 5.320 -3.283 1.00 0.00 C ATOM 39 CD1 PHE A 3 13.118 5.670 -2.044 1.00 0.00 C ATOM 40 CD2 PHE A 3 13.315 6.040 -4.431 1.00 0.00 C ATOM 41 CE1 PHE A 3 12.217 6.737 -1.953 1.00 0.00 C ATOM 42 CE2 PHE A 3 12.412 7.106 -4.341 1.00 0.00 C ATOM 43 CZ PHE A 3 11.865 7.456 -3.102 1.00 0.00 C ATOM 0 H PHE A 3 15.319 6.494 -2.696 1.00 0.00 H new ATOM 0 HA PHE A 3 15.643 3.982 -1.479 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.993 4.060 -4.406 1.00 0.00 H new ATOM 0 HB3 PHE A 3 14.160 3.239 -3.101 1.00 0.00 H new ATOM 0 HD1 PHE A 3 13.390 5.116 -1.158 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.741 5.773 -5.387 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.793 7.006 -0.997 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.138 7.658 -5.228 1.00 0.00 H new ATOM 0 HZ PHE A 3 11.171 8.281 -3.032 1.00 0.00 H new ATOM 53 N ALA A 4 17.778 4.567 -3.903 1.00 0.00 N ATOM 54 CA ALA A 4 19.067 4.077 -4.461 1.00 0.00 C ATOM 55 C ALA A 4 20.099 4.064 -3.339 1.00 0.00 C ATOM 56 O ALA A 4 20.839 3.119 -3.182 1.00 0.00 O ATOM 57 CB ALA A 4 19.537 5.006 -5.581 1.00 0.00 C ATOM 0 H ALA A 4 17.484 5.487 -4.232 1.00 0.00 H new ATOM 0 HA ALA A 4 18.940 3.075 -4.870 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.481 4.641 -5.985 1.00 0.00 H new ATOM 0 HB2 ALA A 4 18.789 5.029 -6.373 1.00 0.00 H new ATOM 0 HB3 ALA A 4 19.677 6.012 -5.185 1.00 0.00 H new ATOM 63 N PHE A 5 20.083 5.069 -2.506 1.00 0.00 N ATOM 64 CA PHE A 5 20.993 5.083 -1.324 1.00 0.00 C ATOM 65 C PHE A 5 20.684 3.871 -0.461 1.00 0.00 C ATOM 66 O PHE A 5 21.532 3.043 -0.226 1.00 0.00 O ATOM 67 CB PHE A 5 20.769 6.360 -0.506 1.00 0.00 C ATOM 68 CG PHE A 5 22.093 6.868 0.019 1.00 0.00 C ATOM 69 CD1 PHE A 5 23.008 7.478 -0.849 1.00 0.00 C ATOM 70 CD2 PHE A 5 22.407 6.724 1.376 1.00 0.00 C ATOM 71 CE1 PHE A 5 24.235 7.945 -0.359 1.00 0.00 C ATOM 72 CE2 PHE A 5 23.632 7.190 1.865 1.00 0.00 C ATOM 73 CZ PHE A 5 24.547 7.800 0.999 1.00 0.00 C ATOM 0 H PHE A 5 19.476 5.884 -2.593 1.00 0.00 H new ATOM 0 HA PHE A 5 22.030 5.055 -1.658 1.00 0.00 H new ATOM 0 HB2 PHE A 5 20.296 7.122 -1.126 1.00 0.00 H new ATOM 0 HB3 PHE A 5 20.091 6.158 0.323 1.00 0.00 H new ATOM 0 HD1 PHE A 5 22.768 7.588 -1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 5 21.703 6.253 2.046 1.00 0.00 H new ATOM 0 HE1 PHE A 5 24.940 8.416 -1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 5 23.872 7.079 2.912 1.00 0.00 H new ATOM 0 HZ PHE A 5 25.493 8.159 1.377 1.00 0.00 H new ATOM 83 N ALA A 6 19.462 3.739 -0.026 1.00 0.00 N ATOM 84 CA ALA A 6 19.088 2.548 0.790 1.00 0.00 C ATOM 85 C ALA A 6 19.577 1.286 0.080 1.00 0.00 C ATOM 86 O ALA A 6 20.147 0.401 0.684 1.00 0.00 O ATOM 87 CB ALA A 6 17.566 2.485 0.949 1.00 0.00 C ATOM 0 H ALA A 6 18.707 4.402 -0.199 1.00 0.00 H new ATOM 0 HA ALA A 6 19.547 2.622 1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 6 17.298 1.613 1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.215 3.388 1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.100 2.409 -0.034 1.00 0.00 H new ATOM 93 N SER A 7 19.372 1.210 -1.203 1.00 0.00 N ATOM 94 CA SER A 7 19.835 0.020 -1.974 1.00 0.00 C ATOM 95 C SER A 7 21.358 -0.087 -1.901 1.00 0.00 C ATOM 96 O SER A 7 21.899 -1.071 -1.430 1.00 0.00 O ATOM 97 CB SER A 7 19.395 0.173 -3.425 1.00 0.00 C ATOM 98 OG SER A 7 18.008 0.504 -3.457 1.00 0.00 O ATOM 0 H SER A 7 18.900 1.925 -1.757 1.00 0.00 H new ATOM 0 HA SER A 7 19.401 -0.886 -1.550 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.979 0.952 -3.916 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.574 -0.752 -3.972 1.00 0.00 H new ATOM 0 HG SER A 7 17.905 1.477 -3.518 1.00 0.00 H new ATOM 104 N MET A 8 22.056 0.912 -2.362 1.00 0.00 N ATOM 105 CA MET A 8 23.542 0.863 -2.317 1.00 0.00 C ATOM 106 C MET A 8 23.989 0.658 -0.884 1.00 0.00 C ATOM 107 O MET A 8 25.019 0.085 -0.631 1.00 0.00 O ATOM 108 CB MET A 8 24.128 2.174 -2.830 1.00 0.00 C ATOM 109 CG MET A 8 24.824 1.910 -4.160 1.00 0.00 C ATOM 110 SD MET A 8 24.882 3.436 -5.133 1.00 0.00 S ATOM 111 CE MET A 8 25.855 4.419 -3.965 1.00 0.00 C ATOM 0 H MET A 8 21.661 1.760 -2.768 1.00 0.00 H new ATOM 0 HA MET A 8 23.888 0.042 -2.945 1.00 0.00 H new ATOM 0 HB2 MET A 8 23.340 2.916 -2.957 1.00 0.00 H new ATOM 0 HB3 MET A 8 24.836 2.580 -2.107 1.00 0.00 H new ATOM 0 HG2 MET A 8 25.834 1.540 -3.985 1.00 0.00 H new ATOM 0 HG3 MET A 8 24.292 1.135 -4.712 1.00 0.00 H new ATOM 0 HE1 MET A 8 26.267 5.289 -4.476 1.00 0.00 H new ATOM 0 HE2 MET A 8 25.216 4.749 -3.146 1.00 0.00 H new ATOM 0 HE3 MET A 8 26.669 3.812 -3.568 1.00 0.00 H new ATOM 121 N LEU A 9 23.232 1.135 0.047 1.00 0.00 N ATOM 122 CA LEU A 9 23.615 0.983 1.469 1.00 0.00 C ATOM 123 C LEU A 9 23.424 -0.478 1.867 1.00 0.00 C ATOM 124 O LEU A 9 24.355 -1.145 2.283 1.00 0.00 O ATOM 125 CB LEU A 9 22.721 1.892 2.313 1.00 0.00 C ATOM 126 CG LEU A 9 23.486 3.163 2.704 1.00 0.00 C ATOM 127 CD1 LEU A 9 24.417 2.867 3.882 1.00 0.00 C ATOM 128 CD2 LEU A 9 24.314 3.673 1.515 1.00 0.00 C ATOM 0 H LEU A 9 22.355 1.629 -0.114 1.00 0.00 H new ATOM 0 HA LEU A 9 24.656 1.263 1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 9 21.824 2.155 1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 9 22.394 1.364 3.209 1.00 0.00 H new ATOM 0 HG LEU A 9 22.766 3.929 2.992 1.00 0.00 H new ATOM 0 HD11 LEU A 9 24.958 3.773 4.155 1.00 0.00 H new ATOM 0 HD12 LEU A 9 23.829 2.525 4.733 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.129 2.092 3.598 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.852 4.575 1.806 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.028 2.907 1.213 1.00 0.00 H new ATOM 0 HD23 LEU A 9 23.651 3.900 0.680 1.00 0.00 H new ATOM 140 N CYS A 10 22.253 -1.006 1.642 1.00 0.00 N ATOM 141 CA CYS A 10 22.021 -2.454 1.900 1.00 0.00 C ATOM 142 C CYS A 10 23.097 -3.264 1.180 1.00 0.00 C ATOM 143 O CYS A 10 23.648 -4.201 1.720 1.00 0.00 O ATOM 144 CB CYS A 10 20.646 -2.857 1.360 1.00 0.00 C ATOM 145 SG CYS A 10 19.369 -1.810 2.103 1.00 0.00 S ATOM 0 H CYS A 10 21.444 -0.495 1.289 1.00 0.00 H new ATOM 0 HA CYS A 10 22.061 -2.646 2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 10 20.627 -2.756 0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.448 -3.905 1.586 1.00 0.00 H new ATOM 0 HG CYS A 10 19.362 -0.651 1.515 1.00 0.00 H new ATOM 151 N LEU A 11 23.396 -2.906 -0.037 1.00 0.00 N ATOM 152 CA LEU A 11 24.438 -3.648 -0.807 1.00 0.00 C ATOM 153 C LEU A 11 25.817 -3.357 -0.211 1.00 0.00 C ATOM 154 O LEU A 11 26.565 -4.252 0.140 1.00 0.00 O ATOM 155 CB LEU A 11 24.410 -3.179 -2.267 1.00 0.00 C ATOM 156 CG LEU A 11 25.399 -4.008 -3.098 1.00 0.00 C ATOM 157 CD1 LEU A 11 24.674 -4.633 -4.293 1.00 0.00 C ATOM 158 CD2 LEU A 11 26.524 -3.103 -3.606 1.00 0.00 C ATOM 0 H LEU A 11 22.963 -2.129 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 11 24.239 -4.718 -0.757 1.00 0.00 H new ATOM 0 HB2 LEU A 11 23.404 -3.283 -2.673 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.669 -2.122 -2.324 1.00 0.00 H new ATOM 0 HG LEU A 11 25.817 -4.798 -2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 11 25.380 -5.221 -4.880 1.00 0.00 H new ATOM 0 HD12 LEU A 11 23.873 -5.280 -3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 11 24.252 -3.844 -4.916 1.00 0.00 H new ATOM 0 HD21 LEU A 11 27.226 -3.692 -4.196 1.00 0.00 H new ATOM 0 HD22 LEU A 11 26.103 -2.312 -4.226 1.00 0.00 H new ATOM 0 HD23 LEU A 11 27.045 -2.660 -2.758 1.00 0.00 H new ATOM 170 N LEU A 12 26.150 -2.106 -0.083 1.00 0.00 N ATOM 171 CA LEU A 12 27.469 -1.719 0.491 1.00 0.00 C ATOM 172 C LEU A 12 27.614 -2.351 1.861 1.00 0.00 C ATOM 173 O LEU A 12 28.702 -2.458 2.400 1.00 0.00 O ATOM 174 CB LEU A 12 27.536 -0.201 0.645 1.00 0.00 C ATOM 175 CG LEU A 12 28.137 0.425 -0.618 1.00 0.00 C ATOM 176 CD1 LEU A 12 27.890 1.935 -0.607 1.00 0.00 C ATOM 177 CD2 LEU A 12 29.646 0.163 -0.659 1.00 0.00 C ATOM 0 H LEU A 12 25.557 -1.322 -0.355 1.00 0.00 H new ATOM 0 HA LEU A 12 28.266 -2.058 -0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.538 0.200 0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.141 0.059 1.514 1.00 0.00 H new ATOM 0 HG LEU A 12 27.667 -0.019 -1.495 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.318 2.380 -1.505 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.818 2.128 -0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.359 2.374 0.274 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.069 0.610 -1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 12 30.116 0.604 0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.829 -0.912 -0.668 1.00 0.00 H new ATOM 189 N ASN A 13 26.514 -2.717 2.443 1.00 0.00 N ATOM 190 CA ASN A 13 26.540 -3.300 3.803 1.00 0.00 C ATOM 191 C ASN A 13 26.601 -4.803 3.692 1.00 0.00 C ATOM 192 O ASN A 13 27.443 -5.445 4.286 1.00 0.00 O ATOM 193 CB ASN A 13 25.267 -2.915 4.551 1.00 0.00 C ATOM 194 CG ASN A 13 25.422 -1.510 5.099 1.00 0.00 C ATOM 195 OD1 ASN A 13 26.039 -0.643 4.369 1.00 0.00 O flip ATOM 196 ND2 ASN A 13 24.990 -1.209 6.193 1.00 0.00 N flip ATOM 0 H ASN A 13 25.586 -2.636 2.028 1.00 0.00 H new ATOM 0 HA ASN A 13 27.410 -2.924 4.342 1.00 0.00 H new ATOM 0 HB2 ASN A 13 24.408 -2.966 3.882 1.00 0.00 H new ATOM 0 HB3 ASN A 13 25.081 -3.617 5.363 1.00 0.00 H new ATOM 0 HD21 ASN A 13 24.504 -1.905 6.759 1.00 0.00 H new ATOM 0 HD22 ASN A 13 25.113 -0.260 6.546 1.00 0.00 H new ATOM 203 N SER A 14 25.685 -5.377 2.979 1.00 0.00 N ATOM 204 CA SER A 14 25.658 -6.845 2.887 1.00 0.00 C ATOM 205 C SER A 14 26.991 -7.307 2.315 1.00 0.00 C ATOM 206 O SER A 14 27.555 -8.305 2.725 1.00 0.00 O ATOM 207 CB SER A 14 24.512 -7.291 1.978 1.00 0.00 C ATOM 208 OG SER A 14 24.362 -6.345 0.926 1.00 0.00 O ATOM 0 H SER A 14 24.956 -4.890 2.458 1.00 0.00 H new ATOM 0 HA SER A 14 25.501 -7.282 3.873 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.719 -8.280 1.569 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.587 -7.369 2.549 1.00 0.00 H new ATOM 0 HG SER A 14 23.709 -5.664 1.189 1.00 0.00 H new ATOM 214 N THR A 15 27.531 -6.524 1.433 1.00 0.00 N ATOM 215 CA THR A 15 28.872 -6.821 0.887 1.00 0.00 C ATOM 216 C THR A 15 29.878 -6.817 2.028 1.00 0.00 C ATOM 217 O THR A 15 30.430 -7.841 2.396 1.00 0.00 O ATOM 218 CB THR A 15 29.237 -5.724 -0.105 1.00 0.00 C ATOM 219 OG1 THR A 15 28.941 -4.459 0.471 1.00 0.00 O ATOM 220 CG2 THR A 15 28.415 -5.903 -1.370 1.00 0.00 C ATOM 0 H THR A 15 27.093 -5.680 1.063 1.00 0.00 H new ATOM 0 HA THR A 15 28.879 -7.793 0.394 1.00 0.00 H new ATOM 0 HB THR A 15 30.299 -5.780 -0.345 1.00 0.00 H new ATOM 0 HG1 THR A 15 28.120 -4.102 0.072 1.00 0.00 H new ATOM 0 HG21 THR A 15 28.672 -5.121 -2.084 1.00 0.00 H new ATOM 0 HG22 THR A 15 28.628 -6.878 -1.808 1.00 0.00 H new ATOM 0 HG23 THR A 15 27.354 -5.839 -1.127 1.00 0.00 H new ATOM 228 N VAL A 16 30.147 -5.663 2.571 1.00 0.00 N ATOM 229 CA VAL A 16 31.147 -5.578 3.663 1.00 0.00 C ATOM 230 C VAL A 16 31.028 -4.240 4.386 1.00 0.00 C ATOM 231 O VAL A 16 31.857 -3.360 4.216 1.00 0.00 O ATOM 232 CB VAL A 16 32.566 -5.687 3.092 1.00 0.00 C ATOM 233 CG1 VAL A 16 33.239 -6.959 3.607 1.00 0.00 C ATOM 234 CG2 VAL A 16 32.536 -5.713 1.557 1.00 0.00 C ATOM 0 H VAL A 16 29.717 -4.778 2.304 1.00 0.00 H new ATOM 0 HA VAL A 16 30.958 -6.397 4.357 1.00 0.00 H new ATOM 0 HB VAL A 16 33.132 -4.814 3.418 1.00 0.00 H new ATOM 0 HG11 VAL A 16 34.246 -7.029 3.197 1.00 0.00 H new ATOM 0 HG12 VAL A 16 33.292 -6.928 4.695 1.00 0.00 H new ATOM 0 HG13 VAL A 16 32.660 -7.828 3.297 1.00 0.00 H new ATOM 0 HG21 VAL A 16 33.554 -5.791 1.174 1.00 0.00 H new ATOM 0 HG22 VAL A 16 31.955 -6.571 1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 16 32.078 -4.796 1.186 1.00 0.00 H new ATOM 244 N ASN A 17 30.098 -4.105 5.281 1.00 0.00 N ATOM 245 CA ASN A 17 30.088 -2.854 6.092 1.00 0.00 C ATOM 246 C ASN A 17 29.685 -3.084 7.547 1.00 0.00 C ATOM 247 O ASN A 17 30.251 -2.471 8.425 1.00 0.00 O ATOM 248 CB ASN A 17 29.181 -1.804 5.474 1.00 0.00 C ATOM 249 CG ASN A 17 29.903 -0.471 5.556 1.00 0.00 C ATOM 250 OD1 ASN A 17 29.703 0.396 4.726 1.00 0.00 O ATOM 251 ND2 ASN A 17 30.777 -0.291 6.503 1.00 0.00 N ATOM 0 H ASN A 17 29.363 -4.781 5.486 1.00 0.00 H new ATOM 0 HA ASN A 17 31.117 -2.495 6.090 1.00 0.00 H new ATOM 0 HB2 ASN A 17 28.955 -2.055 4.437 1.00 0.00 H new ATOM 0 HB3 ASN A 17 28.230 -1.758 6.005 1.00 0.00 H new ATOM 0 HD21 ASN A 17 31.301 0.583 6.554 1.00 0.00 H new ATOM 0 HD22 ASN A 17 30.938 -1.023 7.194 1.00 0.00 H new ATOM 258 N PRO A 18 28.708 -3.907 7.826 1.00 0.00 N ATOM 259 CA PRO A 18 28.252 -4.125 9.227 1.00 0.00 C ATOM 260 C PRO A 18 29.362 -4.693 10.082 1.00 0.00 C ATOM 261 O PRO A 18 29.178 -5.034 11.235 1.00 0.00 O ATOM 262 CB PRO A 18 27.101 -5.126 9.114 1.00 0.00 C ATOM 263 CG PRO A 18 26.713 -5.149 7.672 1.00 0.00 C ATOM 264 CD PRO A 18 27.946 -4.723 6.875 1.00 0.00 C ATOM 0 HA PRO A 18 27.948 -3.192 9.701 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.411 -6.116 9.450 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.260 -4.825 9.739 1.00 0.00 H new ATOM 0 HG2 PRO A 18 26.387 -6.146 7.376 1.00 0.00 H new ATOM 0 HG3 PRO A 18 25.879 -4.472 7.485 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.521 -5.585 6.536 1.00 0.00 H new ATOM 0 HD3 PRO A 18 27.672 -4.153 5.987 1.00 0.00 H new ATOM 272 N ILE A 19 30.504 -4.821 9.500 1.00 0.00 N ATOM 273 CA ILE A 19 31.647 -5.393 10.220 1.00 0.00 C ATOM 274 C ILE A 19 32.533 -4.266 10.764 1.00 0.00 C ATOM 275 O ILE A 19 32.298 -3.742 11.835 1.00 0.00 O ATOM 276 CB ILE A 19 32.456 -6.274 9.272 1.00 0.00 C ATOM 277 CG1 ILE A 19 32.209 -5.888 7.805 1.00 0.00 C ATOM 278 CG2 ILE A 19 32.084 -7.745 9.485 1.00 0.00 C ATOM 279 CD1 ILE A 19 30.938 -6.567 7.298 1.00 0.00 C ATOM 0 H ILE A 19 30.696 -4.547 8.536 1.00 0.00 H new ATOM 0 HA ILE A 19 31.285 -5.996 11.053 1.00 0.00 H new ATOM 0 HB ILE A 19 33.513 -6.125 9.492 1.00 0.00 H new ATOM 0 HG12 ILE A 19 32.115 -4.806 7.715 1.00 0.00 H new ATOM 0 HG13 ILE A 19 33.060 -6.186 7.193 1.00 0.00 H new ATOM 0 HG21 ILE A 19 32.665 -8.369 8.806 1.00 0.00 H new ATOM 0 HG22 ILE A 19 32.301 -8.030 10.514 1.00 0.00 H new ATOM 0 HG23 ILE A 19 31.021 -7.884 9.287 1.00 0.00 H new ATOM 0 HD11 ILE A 19 30.768 -6.290 6.258 1.00 0.00 H new ATOM 0 HD12 ILE A 19 31.049 -7.649 7.372 1.00 0.00 H new ATOM 0 HD13 ILE A 19 30.089 -6.247 7.902 1.00 0.00 H new ATOM 291 N ILE A 20 33.590 -3.937 10.064 1.00 0.00 N ATOM 292 CA ILE A 20 34.542 -2.903 10.569 1.00 0.00 C ATOM 293 C ILE A 20 34.625 -1.753 9.568 1.00 0.00 C ATOM 294 O ILE A 20 35.227 -0.732 9.831 1.00 0.00 O ATOM 295 CB ILE A 20 35.941 -3.521 10.727 1.00 0.00 C ATOM 296 CG1 ILE A 20 35.830 -5.033 10.977 1.00 0.00 C ATOM 297 CG2 ILE A 20 36.663 -2.873 11.911 1.00 0.00 C ATOM 298 CD1 ILE A 20 36.044 -5.789 9.662 1.00 0.00 C ATOM 0 H ILE A 20 33.835 -4.343 9.161 1.00 0.00 H new ATOM 0 HA ILE A 20 34.189 -2.534 11.532 1.00 0.00 H new ATOM 0 HB ILE A 20 36.503 -3.346 9.810 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.571 -5.345 11.712 1.00 0.00 H new ATOM 0 HG13 ILE A 20 34.850 -5.272 11.390 1.00 0.00 H new ATOM 0 HG21 ILE A 20 37.654 -3.314 12.019 1.00 0.00 H new ATOM 0 HG22 ILE A 20 36.760 -1.802 11.736 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.090 -3.041 12.823 1.00 0.00 H new ATOM 0 HD11 ILE A 20 35.965 -6.861 9.842 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.286 -5.485 8.940 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.034 -5.559 9.267 1.00 0.00 H new ATOM 310 N TYR A 21 34.051 -1.917 8.407 1.00 0.00 N ATOM 311 CA TYR A 21 34.135 -0.841 7.385 1.00 0.00 C ATOM 312 C TYR A 21 33.180 0.291 7.773 1.00 0.00 C ATOM 313 O TYR A 21 32.869 1.142 6.968 1.00 0.00 O ATOM 314 CB TYR A 21 33.756 -1.402 6.004 1.00 0.00 C ATOM 315 CG TYR A 21 34.916 -2.168 5.396 1.00 0.00 C ATOM 316 CD1 TYR A 21 35.951 -2.657 6.206 1.00 0.00 C ATOM 317 CD2 TYR A 21 34.955 -2.385 4.011 1.00 0.00 C ATOM 318 CE1 TYR A 21 37.014 -3.357 5.633 1.00 0.00 C ATOM 319 CE2 TYR A 21 36.023 -3.085 3.440 1.00 0.00 C ATOM 320 CZ TYR A 21 37.052 -3.572 4.252 1.00 0.00 C ATOM 321 OH TYR A 21 38.114 -4.251 3.690 1.00 0.00 O ATOM 0 H TYR A 21 33.530 -2.747 8.125 1.00 0.00 H new ATOM 0 HA TYR A 21 35.154 -0.457 7.338 1.00 0.00 H new ATOM 0 HB2 TYR A 21 32.891 -2.058 6.098 1.00 0.00 H new ATOM 0 HB3 TYR A 21 33.467 -0.586 5.342 1.00 0.00 H new ATOM 0 HD1 TYR A 21 35.926 -2.492 7.273 1.00 0.00 H new ATOM 0 HD2 TYR A 21 34.159 -2.011 3.384 1.00 0.00 H new ATOM 0 HE1 TYR A 21 37.810 -3.734 6.258 1.00 0.00 H new ATOM 0 HE2 TYR A 21 36.053 -3.249 2.373 1.00 0.00 H new ATOM 0 HH TYR A 21 37.985 -4.315 2.721 1.00 0.00 H new ATOM 331 N ALA A 22 32.734 0.307 9.009 1.00 0.00 N ATOM 332 CA ALA A 22 31.814 1.384 9.502 1.00 0.00 C ATOM 333 C ALA A 22 30.854 1.819 8.396 1.00 0.00 C ATOM 334 O ALA A 22 29.787 1.263 8.241 1.00 0.00 O ATOM 335 CB ALA A 22 32.642 2.586 9.965 1.00 0.00 C ATOM 0 H ALA A 22 32.974 -0.395 9.709 1.00 0.00 H new ATOM 0 HA ALA A 22 31.230 0.993 10.335 1.00 0.00 H new ATOM 0 HB1 ALA A 22 31.976 3.370 10.324 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.309 2.280 10.771 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.232 2.965 9.130 1.00 0.00 H new ATOM 341 N LEU A 23 31.261 2.768 7.594 1.00 0.00 N ATOM 342 CA LEU A 23 30.419 3.218 6.443 1.00 0.00 C ATOM 343 C LEU A 23 30.989 4.518 5.882 1.00 0.00 C ATOM 344 O LEU A 23 30.862 4.807 4.711 1.00 0.00 O ATOM 345 CB LEU A 23 28.976 3.476 6.902 1.00 0.00 C ATOM 346 CG LEU A 23 28.033 2.493 6.202 1.00 0.00 C ATOM 347 CD1 LEU A 23 26.700 2.432 6.949 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.784 2.955 4.764 1.00 0.00 C ATOM 0 H LEU A 23 32.151 3.257 7.688 1.00 0.00 H new ATOM 0 HA LEU A 23 30.422 2.438 5.682 1.00 0.00 H new ATOM 0 HB2 LEU A 23 28.901 3.361 7.983 1.00 0.00 H new ATOM 0 HB3 LEU A 23 28.687 4.501 6.670 1.00 0.00 H new ATOM 0 HG LEU A 23 28.491 1.504 6.195 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.033 1.731 6.447 1.00 0.00 H new ATOM 0 HD12 LEU A 23 26.871 2.099 7.973 1.00 0.00 H new ATOM 0 HD13 LEU A 23 26.244 3.422 6.961 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.113 2.254 4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.331 3.946 4.774 1.00 0.00 H new ATOM 0 HD23 LEU A 23 28.731 2.994 4.225 1.00 0.00 H new ATOM 360 N ARG A 24 31.512 5.347 6.741 1.00 0.00 N ATOM 361 CA ARG A 24 31.977 6.702 6.314 1.00 0.00 C ATOM 362 C ARG A 24 32.836 6.611 5.058 1.00 0.00 C ATOM 363 O ARG A 24 32.480 7.123 4.015 1.00 0.00 O ATOM 364 CB ARG A 24 32.810 7.337 7.430 1.00 0.00 C ATOM 365 CG ARG A 24 31.986 7.398 8.713 1.00 0.00 C ATOM 366 CD ARG A 24 32.764 8.147 9.797 1.00 0.00 C ATOM 367 NE ARG A 24 34.187 7.692 9.798 1.00 0.00 N ATOM 368 CZ ARG A 24 35.013 8.122 10.715 1.00 0.00 C ATOM 369 NH1 ARG A 24 34.598 8.961 11.626 1.00 0.00 N ATOM 370 NH2 ARG A 24 36.250 7.714 10.714 1.00 0.00 N ATOM 0 H ARG A 24 31.640 5.144 7.732 1.00 0.00 H new ATOM 0 HA ARG A 24 31.098 7.311 6.103 1.00 0.00 H new ATOM 0 HB2 ARG A 24 33.717 6.756 7.596 1.00 0.00 H new ATOM 0 HB3 ARG A 24 33.123 8.340 7.139 1.00 0.00 H new ATOM 0 HG2 ARG A 24 31.037 7.899 8.522 1.00 0.00 H new ATOM 0 HG3 ARG A 24 31.751 6.389 9.053 1.00 0.00 H new ATOM 0 HD2 ARG A 24 32.715 9.221 9.617 1.00 0.00 H new ATOM 0 HD3 ARG A 24 32.313 7.966 10.773 1.00 0.00 H new ATOM 0 HE ARG A 24 34.515 7.044 9.081 1.00 0.00 H new ATOM 0 HH11 ARG A 24 33.629 9.281 11.622 1.00 0.00 H new ATOM 0 HH12 ARG A 24 35.243 9.297 12.342 1.00 0.00 H new ATOM 0 HH21 ARG A 24 36.571 7.061 9.999 1.00 0.00 H new ATOM 0 HH22 ARG A 24 36.898 8.047 11.428 1.00 0.00 H new ATOM 384 N SER A 25 34.036 6.127 5.196 1.00 0.00 N ATOM 385 CA SER A 25 34.991 6.196 4.062 1.00 0.00 C ATOM 386 C SER A 25 35.354 4.790 3.592 1.00 0.00 C ATOM 387 O SER A 25 36.364 4.583 2.943 1.00 0.00 O ATOM 388 CB SER A 25 36.244 6.928 4.532 1.00 0.00 C ATOM 389 OG SER A 25 36.892 6.159 5.547 1.00 0.00 O ATOM 0 H SER A 25 34.395 5.688 6.044 1.00 0.00 H new ATOM 0 HA SER A 25 34.537 6.729 3.227 1.00 0.00 H new ATOM 0 HB2 SER A 25 36.921 7.087 3.693 1.00 0.00 H new ATOM 0 HB3 SER A 25 35.980 7.912 4.919 1.00 0.00 H new ATOM 0 HG SER A 25 37.698 6.628 5.848 1.00 0.00 H new ATOM 395 N LYS A 26 34.557 3.809 3.912 1.00 0.00 N ATOM 396 CA LYS A 26 34.903 2.434 3.470 1.00 0.00 C ATOM 397 C LYS A 26 34.611 2.292 1.984 1.00 0.00 C ATOM 398 O LYS A 26 35.192 1.470 1.303 1.00 0.00 O ATOM 399 CB LYS A 26 34.105 1.402 4.258 1.00 0.00 C ATOM 400 CG LYS A 26 32.654 1.326 3.760 1.00 0.00 C ATOM 401 CD LYS A 26 32.559 0.349 2.576 1.00 0.00 C ATOM 402 CE LYS A 26 31.674 -0.850 2.945 1.00 0.00 C ATOM 403 NZ LYS A 26 30.249 -0.536 2.636 1.00 0.00 N ATOM 0 H LYS A 26 33.696 3.898 4.451 1.00 0.00 H new ATOM 0 HA LYS A 26 35.964 2.260 3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 26 34.577 0.424 4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 26 34.116 1.660 5.317 1.00 0.00 H new ATOM 0 HG2 LYS A 26 32.000 0.998 4.568 1.00 0.00 H new ATOM 0 HG3 LYS A 26 32.312 2.315 3.455 1.00 0.00 H new ATOM 0 HD2 LYS A 26 32.147 0.860 1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 26 33.555 0.003 2.300 1.00 0.00 H new ATOM 0 HE2 LYS A 26 31.991 -1.733 2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 26 31.784 -1.083 4.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.722 -1.421 2.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.830 -0.009 3.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 30.200 0.041 1.772 1.00 0.00 H new ATOM 417 N ASP A 27 33.744 3.117 1.474 1.00 0.00 N ATOM 418 CA ASP A 27 33.445 3.078 0.017 1.00 0.00 C ATOM 419 C ASP A 27 34.761 3.246 -0.737 1.00 0.00 C ATOM 420 O ASP A 27 35.114 2.446 -1.580 1.00 0.00 O ATOM 421 CB ASP A 27 32.477 4.217 -0.322 1.00 0.00 C ATOM 422 CG ASP A 27 32.933 4.955 -1.583 1.00 0.00 C ATOM 423 OD1 ASP A 27 32.847 4.376 -2.647 1.00 0.00 O ATOM 424 OD2 ASP A 27 33.352 6.092 -1.467 1.00 0.00 O ATOM 0 H ASP A 27 33.228 3.819 2.004 1.00 0.00 H new ATOM 0 HA ASP A 27 32.981 2.133 -0.267 1.00 0.00 H new ATOM 0 HB2 ASP A 27 31.474 3.817 -0.471 1.00 0.00 H new ATOM 0 HB3 ASP A 27 32.421 4.915 0.514 1.00 0.00 H new ATOM 429 N LEU A 28 35.544 4.207 -0.331 1.00 0.00 N ATOM 430 CA LEU A 28 36.904 4.353 -0.901 1.00 0.00 C ATOM 431 C LEU A 28 37.736 3.164 -0.441 1.00 0.00 C ATOM 432 O LEU A 28 38.503 2.606 -1.192 1.00 0.00 O ATOM 433 CB LEU A 28 37.546 5.650 -0.386 1.00 0.00 C ATOM 434 CG LEU A 28 38.303 6.345 -1.523 1.00 0.00 C ATOM 435 CD1 LEU A 28 38.989 7.599 -0.986 1.00 0.00 C ATOM 436 CD2 LEU A 28 39.363 5.402 -2.099 1.00 0.00 C ATOM 0 H LEU A 28 35.295 4.899 0.375 1.00 0.00 H new ATOM 0 HA LEU A 28 36.854 4.390 -1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 28 36.778 6.314 0.010 1.00 0.00 H new ATOM 0 HB3 LEU A 28 38.229 5.427 0.434 1.00 0.00 H new ATOM 0 HG LEU A 28 37.596 6.616 -2.307 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.528 8.094 -1.794 1.00 0.00 H new ATOM 0 HD12 LEU A 28 38.239 8.278 -0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 28 39.691 7.321 -0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 28 39.896 5.904 -2.906 1.00 0.00 H new ATOM 0 HD22 LEU A 28 40.068 5.125 -1.315 1.00 0.00 H new ATOM 0 HD23 LEU A 28 38.880 4.505 -2.486 1.00 0.00 H new ATOM 448 N ARG A 29 37.618 2.799 0.809 1.00 0.00 N ATOM 449 CA ARG A 29 38.438 1.677 1.347 1.00 0.00 C ATOM 450 C ARG A 29 38.295 0.442 0.466 1.00 0.00 C ATOM 451 O ARG A 29 39.233 0.025 -0.167 1.00 0.00 O ATOM 452 CB ARG A 29 37.983 1.320 2.758 1.00 0.00 C ATOM 453 CG ARG A 29 38.979 0.327 3.370 1.00 0.00 C ATOM 454 CD ARG A 29 38.208 -0.793 4.062 1.00 0.00 C ATOM 455 NE ARG A 29 39.142 -1.862 4.530 1.00 0.00 N ATOM 456 CZ ARG A 29 39.787 -1.732 5.663 1.00 0.00 C ATOM 457 NH1 ARG A 29 39.701 -0.617 6.342 1.00 0.00 N ATOM 458 NH2 ARG A 29 40.526 -2.714 6.103 1.00 0.00 N ATOM 0 H ARG A 29 36.986 3.233 1.482 1.00 0.00 H new ATOM 0 HA ARG A 29 39.479 1.999 1.362 1.00 0.00 H new ATOM 0 HB2 ARG A 29 37.922 2.218 3.372 1.00 0.00 H new ATOM 0 HB3 ARG A 29 36.985 0.883 2.732 1.00 0.00 H new ATOM 0 HG2 ARG A 29 39.624 -0.085 2.594 1.00 0.00 H new ATOM 0 HG3 ARG A 29 39.625 0.836 4.085 1.00 0.00 H new ATOM 0 HD2 ARG A 29 37.653 -0.390 4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 29 37.476 -1.217 3.374 1.00 0.00 H new ATOM 0 HE ARG A 29 39.278 -2.699 3.963 1.00 0.00 H new ATOM 0 HH11 ARG A 29 39.131 0.152 5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 29 40.204 -0.517 7.224 1.00 0.00 H new ATOM 0 HH21 ARG A 29 40.599 -3.578 5.565 1.00 0.00 H new ATOM 0 HH22 ARG A 29 41.030 -2.618 6.984 1.00 0.00 H new ATOM 472 N HIS A 30 37.173 -0.221 0.511 1.00 0.00 N ATOM 473 CA HIS A 30 37.065 -1.506 -0.237 1.00 0.00 C ATOM 474 C HIS A 30 37.437 -1.263 -1.696 1.00 0.00 C ATOM 475 O HIS A 30 38.217 -1.994 -2.270 1.00 0.00 O ATOM 476 CB HIS A 30 35.648 -2.076 -0.133 1.00 0.00 C ATOM 477 CG HIS A 30 34.702 -1.263 -0.970 1.00 0.00 C ATOM 478 ND1 HIS A 30 34.667 -1.361 -2.354 1.00 0.00 N ATOM 479 CD2 HIS A 30 33.762 -0.324 -0.635 1.00 0.00 C ATOM 480 CE1 HIS A 30 33.733 -0.498 -2.797 1.00 0.00 C ATOM 481 NE2 HIS A 30 33.156 0.158 -1.791 1.00 0.00 N ATOM 0 H HIS A 30 36.339 0.064 1.024 1.00 0.00 H new ATOM 0 HA HIS A 30 37.749 -2.235 0.198 1.00 0.00 H new ATOM 0 HB2 HIS A 30 35.640 -3.114 -0.465 1.00 0.00 H new ATOM 0 HB3 HIS A 30 35.321 -2.072 0.907 1.00 0.00 H new ATOM 0 HD1 HIS A 30 35.243 -1.974 -2.930 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.528 -0.007 0.371 1.00 0.00 H new ATOM 0 HE1 HIS A 30 33.483 -0.355 -3.838 1.00 0.00 H new ATOM 490 N ALA A 31 36.981 -0.181 -2.265 1.00 0.00 N ATOM 491 CA ALA A 31 37.424 0.166 -3.641 1.00 0.00 C ATOM 492 C ALA A 31 38.950 0.209 -3.643 1.00 0.00 C ATOM 493 O ALA A 31 39.603 -0.318 -4.502 1.00 0.00 O ATOM 494 CB ALA A 31 36.869 1.539 -4.027 1.00 0.00 C ATOM 0 H ALA A 31 36.325 0.473 -1.838 1.00 0.00 H new ATOM 0 HA ALA A 31 37.063 -0.572 -4.358 1.00 0.00 H new ATOM 0 HB1 ALA A 31 37.194 1.792 -5.036 1.00 0.00 H new ATOM 0 HB2 ALA A 31 35.780 1.514 -3.993 1.00 0.00 H new ATOM 0 HB3 ALA A 31 37.237 2.290 -3.328 1.00 0.00 H new ATOM 500 N PHE A 32 39.514 0.772 -2.634 1.00 0.00 N ATOM 501 CA PHE A 32 40.992 0.795 -2.508 1.00 0.00 C ATOM 502 C PHE A 32 41.502 -0.628 -2.252 1.00 0.00 C ATOM 503 O PHE A 32 42.170 -1.216 -3.081 1.00 0.00 O ATOM 504 CB PHE A 32 41.329 1.691 -1.325 1.00 0.00 C ATOM 505 CG PHE A 32 42.735 2.240 -1.406 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.809 1.413 -1.755 1.00 0.00 C ATOM 507 CD2 PHE A 32 42.961 3.588 -1.105 1.00 0.00 C ATOM 508 CE1 PHE A 32 45.106 1.936 -1.802 1.00 0.00 C ATOM 509 CE2 PHE A 32 44.256 4.111 -1.155 1.00 0.00 C ATOM 510 CZ PHE A 32 45.329 3.285 -1.503 1.00 0.00 C ATOM 0 H PHE A 32 39.011 1.228 -1.873 1.00 0.00 H new ATOM 0 HA PHE A 32 41.460 1.171 -3.418 1.00 0.00 H new ATOM 0 HB2 PHE A 32 40.620 2.518 -1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 32 41.214 1.127 -0.400 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.637 0.373 -1.988 1.00 0.00 H new ATOM 0 HD2 PHE A 32 42.133 4.226 -0.833 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.936 1.298 -2.069 1.00 0.00 H new ATOM 0 HE2 PHE A 32 44.428 5.152 -0.925 1.00 0.00 H new ATOM 0 HZ PHE A 32 46.330 3.688 -1.541 1.00 0.00 H new ATOM 520 N ARG A 33 41.217 -1.167 -1.096 1.00 0.00 N ATOM 521 CA ARG A 33 41.710 -2.529 -0.742 1.00 0.00 C ATOM 522 C ARG A 33 41.359 -3.533 -1.837 1.00 0.00 C ATOM 523 O ARG A 33 41.917 -4.612 -1.894 1.00 0.00 O ATOM 524 CB ARG A 33 41.062 -2.965 0.573 1.00 0.00 C ATOM 525 CG ARG A 33 41.362 -1.927 1.663 1.00 0.00 C ATOM 526 CD ARG A 33 42.847 -1.988 2.033 1.00 0.00 C ATOM 527 NE ARG A 33 43.257 -3.416 2.194 1.00 0.00 N ATOM 528 CZ ARG A 33 44.423 -3.827 1.762 1.00 0.00 C ATOM 529 NH1 ARG A 33 45.254 -2.988 1.203 1.00 0.00 N ATOM 530 NH2 ARG A 33 44.751 -5.083 1.889 1.00 0.00 N ATOM 0 H ARG A 33 40.656 -0.715 -0.374 1.00 0.00 H new ATOM 0 HA ARG A 33 42.794 -2.497 -0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 33 39.985 -3.069 0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 33 41.443 -3.942 0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 33 41.105 -0.928 1.309 1.00 0.00 H new ATOM 0 HG3 ARG A 33 40.749 -2.121 2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 33 43.447 -1.511 1.258 1.00 0.00 H new ATOM 0 HD3 ARG A 33 43.026 -1.440 2.958 1.00 0.00 H new ATOM 0 HE ARG A 33 42.623 -4.076 2.644 1.00 0.00 H new ATOM 0 HH11 ARG A 33 44.996 -2.006 1.101 1.00 0.00 H new ATOM 0 HH12 ARG A 33 46.161 -3.315 0.869 1.00 0.00 H new ATOM 0 HH21 ARG A 33 44.101 -5.739 2.323 1.00 0.00 H new ATOM 0 HH22 ARG A 33 45.658 -5.410 1.555 1.00 0.00 H new ATOM 544 N SER A 34 40.399 -3.227 -2.655 1.00 0.00 N ATOM 545 CA SER A 34 39.966 -4.204 -3.687 1.00 0.00 C ATOM 546 C SER A 34 40.317 -3.679 -5.082 1.00 0.00 C ATOM 547 O SER A 34 40.306 -4.417 -6.047 1.00 0.00 O ATOM 548 CB SER A 34 38.453 -4.399 -3.572 1.00 0.00 C ATOM 549 OG SER A 34 38.101 -5.689 -4.060 1.00 0.00 O ATOM 0 H SER A 34 39.893 -2.341 -2.655 1.00 0.00 H new ATOM 0 HA SER A 34 40.476 -5.155 -3.533 1.00 0.00 H new ATOM 0 HB2 SER A 34 38.140 -4.294 -2.533 1.00 0.00 H new ATOM 0 HB3 SER A 34 37.932 -3.629 -4.141 1.00 0.00 H new ATOM 0 HG SER A 34 37.132 -5.814 -3.985 1.00 0.00 H new ATOM 555 N MET A 35 40.551 -2.402 -5.213 1.00 0.00 N ATOM 556 CA MET A 35 40.811 -1.817 -6.563 1.00 0.00 C ATOM 557 C MET A 35 42.011 -0.876 -6.502 1.00 0.00 C ATOM 558 O MET A 35 43.017 -1.099 -7.148 1.00 0.00 O ATOM 559 CB MET A 35 39.590 -1.007 -7.026 1.00 0.00 C ATOM 560 CG MET A 35 38.298 -1.818 -6.838 1.00 0.00 C ATOM 561 SD MET A 35 37.703 -2.399 -8.448 1.00 0.00 S ATOM 562 CE MET A 35 38.801 -3.828 -8.614 1.00 0.00 C ATOM 0 H MET A 35 40.574 -1.735 -4.442 1.00 0.00 H new ATOM 0 HA MET A 35 41.009 -2.632 -7.259 1.00 0.00 H new ATOM 0 HB2 MET A 35 39.528 -0.078 -6.460 1.00 0.00 H new ATOM 0 HB3 MET A 35 39.705 -0.734 -8.075 1.00 0.00 H new ATOM 0 HG2 MET A 35 38.482 -2.667 -6.180 1.00 0.00 H new ATOM 0 HG3 MET A 35 37.537 -1.202 -6.359 1.00 0.00 H new ATOM 0 HE1 MET A 35 38.560 -4.367 -9.530 1.00 0.00 H new ATOM 0 HE2 MET A 35 39.836 -3.489 -8.654 1.00 0.00 H new ATOM 0 HE3 MET A 35 38.669 -4.490 -7.758 1.00 0.00 H new ATOM 572 N PHE A 36 41.879 0.225 -5.813 1.00 0.00 N ATOM 573 CA PHE A 36 42.979 1.228 -5.815 1.00 0.00 C ATOM 574 C PHE A 36 44.264 0.564 -5.325 1.00 0.00 C ATOM 575 O PHE A 36 44.339 0.093 -4.207 1.00 0.00 O ATOM 576 CB PHE A 36 42.624 2.411 -4.907 1.00 0.00 C ATOM 577 CG PHE A 36 43.038 3.699 -5.574 1.00 0.00 C ATOM 578 CD1 PHE A 36 44.394 4.035 -5.667 1.00 0.00 C ATOM 579 CD2 PHE A 36 42.067 4.556 -6.104 1.00 0.00 C ATOM 580 CE1 PHE A 36 44.775 5.228 -6.289 1.00 0.00 C ATOM 581 CE2 PHE A 36 42.449 5.748 -6.724 1.00 0.00 C ATOM 582 CZ PHE A 36 43.802 6.084 -6.819 1.00 0.00 C ATOM 0 H PHE A 36 41.063 0.471 -5.253 1.00 0.00 H new ATOM 0 HA PHE A 36 43.122 1.601 -6.829 1.00 0.00 H new ATOM 0 HB2 PHE A 36 41.553 2.421 -4.707 1.00 0.00 H new ATOM 0 HB3 PHE A 36 43.127 2.309 -3.945 1.00 0.00 H new ATOM 0 HD1 PHE A 36 45.144 3.374 -5.259 1.00 0.00 H new ATOM 0 HD2 PHE A 36 41.021 4.296 -6.034 1.00 0.00 H new ATOM 0 HE1 PHE A 36 45.820 5.489 -6.361 1.00 0.00 H new ATOM 0 HE2 PHE A 36 41.698 6.410 -7.130 1.00 0.00 H new ATOM 0 HZ PHE A 36 44.097 7.004 -7.301 1.00 0.00 H new ATOM 592 N PRO A 37 45.280 0.543 -6.145 1.00 0.00 N ATOM 593 CA PRO A 37 46.593 -0.043 -5.781 1.00 0.00 C ATOM 594 C PRO A 37 47.480 0.994 -5.116 1.00 0.00 C ATOM 595 O PRO A 37 48.189 0.710 -4.169 1.00 0.00 O ATOM 596 CB PRO A 37 47.173 -0.413 -7.135 1.00 0.00 C ATOM 597 CG PRO A 37 46.709 0.689 -8.021 1.00 0.00 C ATOM 598 CD PRO A 37 45.307 1.073 -7.523 1.00 0.00 C ATOM 0 HA PRO A 37 46.512 -0.876 -5.083 1.00 0.00 H new ATOM 0 HB2 PRO A 37 48.261 -0.472 -7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 37 46.811 -1.383 -7.476 1.00 0.00 H new ATOM 0 HG2 PRO A 37 47.387 1.541 -7.972 1.00 0.00 H new ATOM 0 HG3 PRO A 37 46.678 0.366 -9.062 1.00 0.00 H new ATOM 0 HD2 PRO A 37 45.155 2.152 -7.542 1.00 0.00 H new ATOM 0 HD3 PRO A 37 44.525 0.630 -8.140 1.00 0.00 H new ATOM 606 N SER A 38 47.476 2.189 -5.647 1.00 0.00 N ATOM 607 CA SER A 38 48.351 3.245 -5.097 1.00 0.00 C ATOM 608 C SER A 38 49.787 2.719 -5.113 1.00 0.00 C ATOM 609 O SER A 38 50.537 2.872 -4.167 1.00 0.00 O ATOM 610 CB SER A 38 47.892 3.540 -3.674 1.00 0.00 C ATOM 611 OG SER A 38 46.933 4.595 -3.693 1.00 0.00 O ATOM 0 H SER A 38 46.900 2.472 -6.440 1.00 0.00 H new ATOM 0 HA SER A 38 48.303 4.163 -5.682 1.00 0.00 H new ATOM 0 HB2 SER A 38 47.456 2.646 -3.228 1.00 0.00 H new ATOM 0 HB3 SER A 38 48.745 3.821 -3.056 1.00 0.00 H new ATOM 0 HG SER A 38 46.145 4.330 -3.174 1.00 0.00 H new ATOM 617 N ALA A 39 50.146 2.042 -6.172 1.00 0.00 N ATOM 618 CA ALA A 39 51.498 1.431 -6.257 1.00 0.00 C ATOM 619 C ALA A 39 52.557 2.519 -6.092 1.00 0.00 C ATOM 620 O ALA A 39 53.450 2.415 -5.269 1.00 0.00 O ATOM 621 CB ALA A 39 51.671 0.764 -7.622 1.00 0.00 C ATOM 0 H ALA A 39 49.553 1.887 -6.987 1.00 0.00 H new ATOM 0 HA ALA A 39 51.610 0.686 -5.469 1.00 0.00 H new ATOM 0 HB1 ALA A 39 52.663 0.316 -7.685 1.00 0.00 H new ATOM 0 HB2 ALA A 39 50.914 -0.010 -7.747 1.00 0.00 H new ATOM 0 HB3 ALA A 39 51.560 1.510 -8.408 1.00 0.00 H new ATOM 627 N GLU A 40 52.473 3.553 -6.881 1.00 0.00 N ATOM 628 CA GLU A 40 53.479 4.646 -6.796 1.00 0.00 C ATOM 629 C GLU A 40 52.975 5.848 -7.593 1.00 0.00 C ATOM 630 O GLU A 40 52.812 6.896 -7.005 1.00 0.00 O ATOM 631 CB GLU A 40 54.812 4.166 -7.385 1.00 0.00 C ATOM 632 CG GLU A 40 55.956 5.035 -6.860 1.00 0.00 C ATOM 633 CD GLU A 40 57.279 4.450 -7.329 1.00 0.00 C ATOM 634 OE1 GLU A 40 57.665 3.420 -6.808 1.00 0.00 O ATOM 635 OE2 GLU A 40 57.883 5.033 -8.207 1.00 0.00 O ATOM 636 OXT GLU A 40 52.757 5.697 -8.778 1.00 0.00 O ATOM 0 H GLU A 40 51.747 3.688 -7.584 1.00 0.00 H new ATOM 0 HA GLU A 40 53.628 4.928 -5.754 1.00 0.00 H new ATOM 0 HB2 GLU A 40 54.983 3.123 -7.117 1.00 0.00 H new ATOM 0 HB3 GLU A 40 54.777 4.214 -8.473 1.00 0.00 H new ATOM 0 HG2 GLU A 40 55.848 6.058 -7.221 1.00 0.00 H new ATOM 0 HG3 GLU A 40 55.928 5.077 -5.771 1.00 0.00 H new TER 643 GLU A 40