USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 299 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 19 ASN : amide:sc= -7.9! C(o=-6.8!,f=-11!) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 143:sc= 1.07 (180deg=0) USER MOD Set 2.1: A 6 SER OG : rot 180:sc= 0.345 USER MOD Set 2.2: A 39 ASN : amide:sc= 0.33 K(o=0.67,f=0.12) USER MOD Single : A 1 ASP N :NH3+ 163:sc= 1.83 (180deg=1.1) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -1.79! C(o=-1.8!,f=-3!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 113:sc= 1.31 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -109:sc= 2.22 (180deg=-3.3!) USER MOD Single : A 31 HIS : no HE2:sc= -0.825! C(o=-0.82!,f=-6.3!) USER MOD Single : A 34 SER OG : rot -15:sc= 0.742 USER MOD Single : A 37 ASN : amide:sc= -0.055 X(o=-0.055,f=-0.055) USER MOD Single : A 44 THR OG1 : rot -170:sc= -0.153 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.005 1.468 -1.364 1.00 0.00 N ATOM 2 CA ASP A 1 1.255 1.311 -2.130 1.00 0.00 C ATOM 3 C ASP A 1 1.929 -0.012 -1.792 1.00 0.00 C ATOM 4 O ASP A 1 1.752 -0.529 -0.704 1.00 0.00 O ATOM 5 CB ASP A 1 2.259 2.440 -1.796 1.00 0.00 C ATOM 6 CG ASP A 1 1.753 3.792 -2.278 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.540 3.921 -2.326 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.616 4.606 -2.555 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.298 2.466 -1.378 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.749 0.883 -1.795 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.147 1.166 -0.381 1.00 0.00 H new ATOM 0 HA ASP A 1 0.987 1.348 -3.186 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.425 2.475 -0.719 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.221 2.223 -2.260 1.00 0.00 H new ATOM 15 N LYS A 2 2.676 -0.535 -2.733 1.00 0.00 N ATOM 16 CA LYS A 2 3.382 -1.839 -2.473 1.00 0.00 C ATOM 17 C LYS A 2 4.871 -1.742 -2.846 1.00 0.00 C ATOM 18 O LYS A 2 5.231 -1.011 -3.731 1.00 0.00 O ATOM 19 CB LYS A 2 2.684 -2.933 -3.313 1.00 0.00 C ATOM 20 CG LYS A 2 2.824 -4.340 -2.670 1.00 0.00 C ATOM 21 CD LYS A 2 1.917 -4.385 -1.408 1.00 0.00 C ATOM 22 CE LYS A 2 1.930 -5.796 -0.799 1.00 0.00 C ATOM 23 NZ LYS A 2 0.983 -5.869 0.360 1.00 0.00 N ATOM 0 H LYS A 2 2.829 -0.128 -3.656 1.00 0.00 H new ATOM 0 HA LYS A 2 3.329 -2.084 -1.412 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.628 -2.688 -3.421 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.112 -2.948 -4.315 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.529 -5.114 -3.379 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.862 -4.534 -2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.267 -3.660 -0.673 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.898 -4.104 -1.673 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.648 -6.529 -1.555 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.938 -6.049 -0.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.001 -6.828 0.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.270 -5.183 1.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.020 -5.648 0.036 1.00 0.00 H new ATOM 37 N LEU A 3 5.718 -2.486 -2.188 1.00 0.00 N ATOM 38 CA LEU A 3 7.193 -2.437 -2.505 1.00 0.00 C ATOM 39 C LEU A 3 7.553 -3.541 -3.509 1.00 0.00 C ATOM 40 O LEU A 3 7.464 -4.708 -3.173 1.00 0.00 O ATOM 41 CB LEU A 3 8.015 -2.664 -1.202 1.00 0.00 C ATOM 42 CG LEU A 3 9.566 -2.577 -1.477 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.042 -1.148 -1.383 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.324 -3.419 -0.479 1.00 0.00 C ATOM 0 H LEU A 3 5.461 -3.131 -1.441 1.00 0.00 H new ATOM 0 HA LEU A 3 7.426 -1.462 -2.932 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.734 -1.919 -0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.773 -3.640 -0.783 1.00 0.00 H new ATOM 0 HG LEU A 3 9.752 -2.952 -2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.114 -1.108 -1.576 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.518 -0.541 -2.121 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.838 -0.762 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.393 -3.349 -0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.121 -3.059 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.006 -4.458 -0.564 1.00 0.00 H new ATOM 56 N ILE A 4 7.955 -3.169 -4.696 1.00 0.00 N ATOM 57 CA ILE A 4 8.311 -4.218 -5.699 1.00 0.00 C ATOM 58 C ILE A 4 9.842 -4.353 -5.778 1.00 0.00 C ATOM 59 O ILE A 4 10.347 -5.357 -6.239 1.00 0.00 O ATOM 60 CB ILE A 4 7.628 -3.817 -7.074 1.00 0.00 C ATOM 61 CG1 ILE A 4 7.962 -2.399 -7.592 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.128 -3.891 -6.905 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.366 -2.317 -8.136 1.00 0.00 C ATOM 0 H ILE A 4 8.051 -2.204 -5.011 1.00 0.00 H new ATOM 0 HA ILE A 4 7.940 -5.204 -5.419 1.00 0.00 H new ATOM 0 HB ILE A 4 8.023 -4.519 -7.808 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.253 -2.121 -8.372 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.843 -1.679 -6.782 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.642 -3.618 -7.842 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.842 -4.907 -6.631 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.816 -3.202 -6.120 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.561 -1.304 -8.490 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.077 -2.569 -7.349 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.477 -3.018 -8.963 1.00 0.00 H new ATOM 75 N GLY A 5 10.551 -3.350 -5.325 1.00 0.00 N ATOM 76 CA GLY A 5 12.045 -3.414 -5.367 1.00 0.00 C ATOM 77 C GLY A 5 12.640 -2.332 -4.467 1.00 0.00 C ATOM 78 O GLY A 5 11.926 -1.555 -3.863 1.00 0.00 O ATOM 0 H GLY A 5 10.163 -2.493 -4.930 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.384 -4.397 -5.041 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.394 -3.280 -6.391 1.00 0.00 H new ATOM 82 N SER A 6 13.935 -2.269 -4.388 1.00 0.00 N ATOM 83 CA SER A 6 14.597 -1.243 -3.533 1.00 0.00 C ATOM 84 C SER A 6 15.135 -0.122 -4.438 1.00 0.00 C ATOM 85 O SER A 6 14.976 -0.165 -5.645 1.00 0.00 O ATOM 86 CB SER A 6 15.765 -1.873 -2.751 1.00 0.00 C ATOM 87 OG SER A 6 15.607 -1.298 -1.458 1.00 0.00 O ATOM 0 H SER A 6 14.574 -2.891 -4.884 1.00 0.00 H new ATOM 0 HA SER A 6 13.875 -0.842 -2.821 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.697 -2.961 -2.724 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.731 -1.625 -3.192 1.00 0.00 H new ATOM 0 HG SER A 6 16.309 -1.634 -0.862 1.00 0.00 H new ATOM 93 N CYS A 7 15.763 0.861 -3.846 1.00 0.00 N ATOM 94 CA CYS A 7 16.303 1.977 -4.680 1.00 0.00 C ATOM 95 C CYS A 7 17.749 2.294 -4.266 1.00 0.00 C ATOM 96 O CYS A 7 18.179 3.425 -4.261 1.00 0.00 O ATOM 97 CB CYS A 7 15.360 3.165 -4.490 1.00 0.00 C ATOM 98 SG CYS A 7 15.455 4.463 -5.748 1.00 0.00 S ATOM 0 H CYS A 7 15.923 0.940 -2.842 1.00 0.00 H new ATOM 0 HA CYS A 7 16.345 1.714 -5.737 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.337 2.790 -4.460 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.564 3.613 -3.518 1.00 0.00 H new ATOM 103 N VAL A 8 18.481 1.265 -3.936 1.00 0.00 N ATOM 104 CA VAL A 8 19.906 1.445 -3.511 1.00 0.00 C ATOM 105 C VAL A 8 20.829 0.592 -4.394 1.00 0.00 C ATOM 106 O VAL A 8 20.979 -0.596 -4.179 1.00 0.00 O ATOM 107 CB VAL A 8 20.050 1.027 -2.021 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.424 1.406 -1.522 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.008 1.734 -1.189 1.00 0.00 C ATOM 0 H VAL A 8 18.154 0.299 -3.941 1.00 0.00 H new ATOM 0 HA VAL A 8 20.192 2.491 -3.622 1.00 0.00 H new ATOM 0 HB VAL A 8 19.912 -0.051 -1.937 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.525 1.113 -0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.181 0.895 -2.117 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.559 2.484 -1.611 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.113 1.438 -0.145 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.143 2.812 -1.275 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.014 1.464 -1.545 1.00 0.00 H new ATOM 119 N TRP A 9 21.405 1.209 -5.384 1.00 0.00 N ATOM 120 CA TRP A 9 22.337 0.491 -6.318 1.00 0.00 C ATOM 121 C TRP A 9 23.358 -0.351 -5.508 1.00 0.00 C ATOM 122 O TRP A 9 24.380 0.149 -5.080 1.00 0.00 O ATOM 123 CB TRP A 9 23.066 1.547 -7.196 1.00 0.00 C ATOM 124 CG TRP A 9 23.149 1.015 -8.635 1.00 0.00 C ATOM 125 CD1 TRP A 9 22.375 1.459 -9.665 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.970 0.041 -9.083 1.00 0.00 C ATOM 127 NE1 TRP A 9 22.778 0.719 -10.681 1.00 0.00 N ATOM 128 CE2 TRP A 9 23.733 -0.167 -10.438 1.00 0.00 C ATOM 129 CE3 TRP A 9 24.935 -0.721 -8.422 1.00 0.00 C ATOM 130 CZ2 TRP A 9 24.456 -1.133 -11.134 1.00 0.00 C ATOM 131 CZ3 TRP A 9 25.658 -1.688 -9.116 1.00 0.00 C ATOM 132 CH2 TRP A 9 25.419 -1.894 -10.472 1.00 0.00 C ATOM 0 H TRP A 9 21.272 2.198 -5.596 1.00 0.00 H new ATOM 0 HA TRP A 9 21.776 -0.189 -6.959 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.528 2.494 -7.173 1.00 0.00 H new ATOM 0 HB3 TRP A 9 24.065 1.739 -6.805 1.00 0.00 H new ATOM 0 HD1 TRP A 9 21.617 2.228 -9.653 1.00 0.00 H new ATOM 0 HE1 TRP A 9 22.373 0.824 -11.611 1.00 0.00 H new ATOM 0 HE3 TRP A 9 25.121 -0.560 -7.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 24.271 -1.293 -12.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 26.403 -2.278 -8.603 1.00 0.00 H new ATOM 0 HH2 TRP A 9 25.979 -2.643 -11.011 1.00 0.00 H new ATOM 143 N GLY A 10 23.068 -1.609 -5.316 1.00 0.00 N ATOM 144 CA GLY A 10 23.990 -2.498 -4.539 1.00 0.00 C ATOM 145 C GLY A 10 23.199 -3.665 -3.943 1.00 0.00 C ATOM 146 O GLY A 10 23.740 -4.731 -3.729 1.00 0.00 O ATOM 0 H GLY A 10 22.226 -2.066 -5.666 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.780 -2.875 -5.188 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.474 -1.931 -3.744 1.00 0.00 H new ATOM 150 N ALA A 11 21.935 -3.449 -3.683 1.00 0.00 N ATOM 151 CA ALA A 11 21.108 -4.560 -3.102 1.00 0.00 C ATOM 152 C ALA A 11 20.597 -5.465 -4.239 1.00 0.00 C ATOM 153 O ALA A 11 20.525 -5.048 -5.381 1.00 0.00 O ATOM 154 CB ALA A 11 19.944 -3.949 -2.363 1.00 0.00 C ATOM 0 H ALA A 11 21.443 -2.570 -3.843 1.00 0.00 H new ATOM 0 HA ALA A 11 21.705 -5.162 -2.417 1.00 0.00 H new ATOM 0 HB1 ALA A 11 19.330 -4.740 -1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 11 20.316 -3.305 -1.566 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.343 -3.359 -3.055 1.00 0.00 H new ATOM 160 N VAL A 12 20.217 -6.675 -3.919 1.00 0.00 N ATOM 161 CA VAL A 12 19.721 -7.599 -4.997 1.00 0.00 C ATOM 162 C VAL A 12 18.211 -7.367 -5.246 1.00 0.00 C ATOM 163 O VAL A 12 17.413 -8.285 -5.281 1.00 0.00 O ATOM 164 CB VAL A 12 20.018 -9.069 -4.541 1.00 0.00 C ATOM 165 CG1 VAL A 12 19.822 -10.048 -5.676 1.00 0.00 C ATOM 166 CG2 VAL A 12 21.427 -9.215 -4.013 1.00 0.00 C ATOM 0 H VAL A 12 20.226 -7.064 -2.976 1.00 0.00 H new ATOM 0 HA VAL A 12 20.230 -7.405 -5.941 1.00 0.00 H new ATOM 0 HB VAL A 12 19.311 -9.292 -3.742 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.036 -11.058 -5.326 1.00 0.00 H new ATOM 0 HG12 VAL A 12 18.791 -9.996 -6.027 1.00 0.00 H new ATOM 0 HG13 VAL A 12 20.497 -9.797 -6.494 1.00 0.00 H new ATOM 0 HG21 VAL A 12 21.596 -10.247 -3.707 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.138 -8.948 -4.795 1.00 0.00 H new ATOM 0 HG23 VAL A 12 21.565 -8.555 -3.156 1.00 0.00 H new ATOM 176 N ASN A 13 17.851 -6.118 -5.406 1.00 0.00 N ATOM 177 CA ASN A 13 16.406 -5.798 -5.650 1.00 0.00 C ATOM 178 C ASN A 13 16.227 -4.377 -6.195 1.00 0.00 C ATOM 179 O ASN A 13 15.143 -3.851 -6.117 1.00 0.00 O ATOM 180 CB ASN A 13 15.690 -5.950 -4.296 1.00 0.00 C ATOM 181 CG ASN A 13 14.319 -6.560 -4.444 1.00 0.00 C ATOM 182 OD1 ASN A 13 13.324 -6.012 -4.030 1.00 0.00 O ATOM 183 ND2 ASN A 13 14.222 -7.715 -5.025 1.00 0.00 N ATOM 0 H ASN A 13 18.481 -5.316 -5.379 1.00 0.00 H new ATOM 0 HA ASN A 13 15.989 -6.470 -6.400 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.294 -6.572 -3.635 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.602 -4.973 -3.821 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.309 -8.157 -5.131 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.059 -8.181 -5.376 1.00 0.00 H new ATOM 190 N TYR A 14 17.255 -3.771 -6.726 1.00 0.00 N ATOM 191 CA TYR A 14 17.106 -2.374 -7.249 1.00 0.00 C ATOM 192 C TYR A 14 16.334 -2.373 -8.565 1.00 0.00 C ATOM 193 O TYR A 14 16.496 -3.256 -9.379 1.00 0.00 O ATOM 194 CB TYR A 14 18.521 -1.830 -7.417 1.00 0.00 C ATOM 195 CG TYR A 14 18.574 -0.410 -7.990 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.175 0.670 -7.233 1.00 0.00 C ATOM 197 CD2 TYR A 14 19.029 -0.207 -9.273 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.223 1.960 -7.737 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.082 1.066 -9.787 1.00 0.00 C ATOM 200 CZ TYR A 14 18.684 2.150 -9.035 1.00 0.00 C ATOM 201 OH TYR A 14 18.772 3.389 -9.628 1.00 0.00 O ATOM 0 H TYR A 14 18.186 -4.176 -6.822 1.00 0.00 H new ATOM 0 HA TYR A 14 16.535 -1.745 -6.566 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.021 -1.840 -6.449 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.081 -2.497 -8.072 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.818 0.508 -6.227 1.00 0.00 H new ATOM 0 HD2 TYR A 14 19.344 -1.047 -9.875 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.909 2.800 -7.135 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.440 1.219 -10.794 1.00 0.00 H new ATOM 0 HH TYR A 14 19.121 3.292 -10.539 1.00 0.00 H new ATOM 211 N THR A 15 15.523 -1.381 -8.735 1.00 0.00 N ATOM 212 CA THR A 15 14.685 -1.219 -9.956 1.00 0.00 C ATOM 213 C THR A 15 15.023 0.027 -10.765 1.00 0.00 C ATOM 214 O THR A 15 14.586 1.099 -10.397 1.00 0.00 O ATOM 215 CB THR A 15 13.228 -1.149 -9.495 1.00 0.00 C ATOM 216 OG1 THR A 15 13.288 -0.728 -8.129 1.00 0.00 O ATOM 217 CG2 THR A 15 12.609 -2.518 -9.449 1.00 0.00 C ATOM 0 H THR A 15 15.397 -0.638 -8.048 1.00 0.00 H new ATOM 0 HA THR A 15 14.873 -2.065 -10.617 1.00 0.00 H new ATOM 0 HB THR A 15 12.659 -0.502 -10.163 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.908 0.172 -8.047 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.574 -2.438 -9.118 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.639 -2.964 -10.443 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.165 -3.146 -8.753 1.00 0.00 H new ATOM 225 N SER A 16 15.771 -0.101 -11.824 1.00 0.00 N ATOM 226 CA SER A 16 16.116 1.106 -12.647 1.00 0.00 C ATOM 227 C SER A 16 14.824 1.781 -13.145 1.00 0.00 C ATOM 228 O SER A 16 14.652 2.982 -13.076 1.00 0.00 O ATOM 229 CB SER A 16 16.967 0.641 -13.829 1.00 0.00 C ATOM 230 OG SER A 16 17.145 1.804 -14.621 1.00 0.00 O ATOM 0 H SER A 16 16.160 -0.982 -12.160 1.00 0.00 H new ATOM 0 HA SER A 16 16.671 1.832 -12.053 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.923 0.239 -13.495 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.468 -0.149 -14.391 1.00 0.00 H new ATOM 0 HG SER A 16 17.688 1.585 -15.406 1.00 0.00 H new ATOM 236 N ASP A 17 13.930 0.967 -13.631 1.00 0.00 N ATOM 237 CA ASP A 17 12.636 1.495 -14.155 1.00 0.00 C ATOM 238 C ASP A 17 11.517 1.067 -13.192 1.00 0.00 C ATOM 239 O ASP A 17 10.780 0.134 -13.439 1.00 0.00 O ATOM 240 CB ASP A 17 12.422 0.906 -15.560 1.00 0.00 C ATOM 241 CG ASP A 17 11.323 1.672 -16.322 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.422 2.200 -15.684 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.438 1.681 -17.533 1.00 0.00 O ATOM 0 H ASP A 17 14.038 -0.046 -13.689 1.00 0.00 H new ATOM 0 HA ASP A 17 12.636 2.583 -14.224 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.355 0.949 -16.122 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.147 -0.146 -15.479 1.00 0.00 H new ATOM 248 N CYS A 18 11.414 1.758 -12.094 1.00 0.00 N ATOM 249 CA CYS A 18 10.372 1.447 -11.069 1.00 0.00 C ATOM 250 C CYS A 18 8.977 1.270 -11.695 1.00 0.00 C ATOM 251 O CYS A 18 8.363 0.227 -11.583 1.00 0.00 O ATOM 252 CB CYS A 18 10.401 2.584 -10.075 1.00 0.00 C ATOM 253 SG CYS A 18 9.958 2.259 -8.355 1.00 0.00 S ATOM 0 H CYS A 18 12.020 2.543 -11.855 1.00 0.00 H new ATOM 0 HA CYS A 18 10.585 0.496 -10.581 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.408 3.000 -10.082 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.732 3.361 -10.445 1.00 0.00 H new ATOM 258 N ASN A 19 8.497 2.296 -12.358 1.00 0.00 N ATOM 259 CA ASN A 19 7.140 2.191 -12.987 1.00 0.00 C ATOM 260 C ASN A 19 7.135 1.096 -14.056 1.00 0.00 C ATOM 261 O ASN A 19 6.150 0.405 -14.198 1.00 0.00 O ATOM 262 CB ASN A 19 6.720 3.518 -13.658 1.00 0.00 C ATOM 263 CG ASN A 19 5.256 3.436 -14.142 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.767 4.325 -14.817 1.00 0.00 O ATOM 265 ND2 ASN A 19 4.509 2.407 -13.841 1.00 0.00 N ATOM 0 H ASN A 19 8.976 3.187 -12.490 1.00 0.00 H new ATOM 0 HA ASN A 19 6.436 1.953 -12.190 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.831 4.341 -12.952 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.377 3.731 -14.501 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.544 2.364 -14.170 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.891 1.647 -13.277 1.00 0.00 H new ATOM 272 N GLY A 20 8.201 0.958 -14.792 1.00 0.00 N ATOM 273 CA GLY A 20 8.270 -0.098 -15.854 1.00 0.00 C ATOM 274 C GLY A 20 8.024 -1.454 -15.185 1.00 0.00 C ATOM 275 O GLY A 20 7.203 -2.246 -15.612 1.00 0.00 O ATOM 0 H GLY A 20 9.038 1.534 -14.707 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.523 0.088 -16.626 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.244 -0.085 -16.343 1.00 0.00 H new ATOM 279 N GLU A 21 8.751 -1.708 -14.130 1.00 0.00 N ATOM 280 CA GLU A 21 8.575 -3.004 -13.402 1.00 0.00 C ATOM 281 C GLU A 21 7.147 -3.070 -12.860 1.00 0.00 C ATOM 282 O GLU A 21 6.441 -4.029 -13.084 1.00 0.00 O ATOM 283 CB GLU A 21 9.590 -3.056 -12.277 1.00 0.00 C ATOM 284 CG GLU A 21 9.420 -4.320 -11.373 1.00 0.00 C ATOM 285 CD GLU A 21 9.477 -5.733 -12.001 1.00 0.00 C ATOM 286 OE1 GLU A 21 9.326 -5.981 -13.202 1.00 0.00 O ATOM 287 OE2 GLU A 21 9.679 -6.543 -11.108 1.00 0.00 O ATOM 0 H GLU A 21 9.455 -1.081 -13.741 1.00 0.00 H new ATOM 0 HA GLU A 21 8.734 -3.857 -14.062 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.595 -3.048 -12.699 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.494 -2.160 -11.664 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.192 -4.275 -10.605 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.460 -4.229 -10.866 1.00 0.00 H new ATOM 294 N CYS A 22 6.751 -2.046 -12.157 1.00 0.00 N ATOM 295 CA CYS A 22 5.367 -1.985 -11.573 1.00 0.00 C ATOM 296 C CYS A 22 4.323 -2.355 -12.665 1.00 0.00 C ATOM 297 O CYS A 22 3.456 -3.194 -12.482 1.00 0.00 O ATOM 298 CB CYS A 22 5.161 -0.568 -11.052 1.00 0.00 C ATOM 299 SG CYS A 22 3.875 -0.439 -9.788 1.00 0.00 S ATOM 0 H CYS A 22 7.332 -1.232 -11.955 1.00 0.00 H new ATOM 0 HA CYS A 22 5.242 -2.696 -10.756 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.101 -0.201 -10.640 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.904 0.083 -11.887 1.00 0.00 H new ATOM 304 N LYS A 23 4.435 -1.705 -13.791 1.00 0.00 N ATOM 305 CA LYS A 23 3.509 -1.966 -14.942 1.00 0.00 C ATOM 306 C LYS A 23 3.644 -3.448 -15.307 1.00 0.00 C ATOM 307 O LYS A 23 2.663 -4.113 -15.581 1.00 0.00 O ATOM 308 CB LYS A 23 3.921 -1.070 -16.126 1.00 0.00 C ATOM 309 CG LYS A 23 3.391 0.358 -15.860 1.00 0.00 C ATOM 310 CD LYS A 23 4.092 1.372 -16.801 1.00 0.00 C ATOM 311 CE LYS A 23 3.361 2.743 -16.788 1.00 0.00 C ATOM 312 NZ LYS A 23 4.230 3.804 -17.385 1.00 0.00 N ATOM 0 H LYS A 23 5.140 -0.990 -13.970 1.00 0.00 H new ATOM 0 HA LYS A 23 2.473 -1.741 -14.687 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.006 -1.059 -16.234 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.512 -1.460 -17.058 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.313 0.389 -16.018 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.569 0.632 -14.820 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.128 1.506 -16.490 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.113 0.977 -17.817 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.429 2.670 -17.348 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.098 3.012 -15.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.644 4.465 -17.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.718 4.321 -16.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.934 3.364 -18.012 1.00 0.00 H new ATOM 326 N ARG A 24 4.857 -3.941 -15.312 1.00 0.00 N ATOM 327 CA ARG A 24 5.081 -5.375 -15.641 1.00 0.00 C ATOM 328 C ARG A 24 4.289 -6.245 -14.645 1.00 0.00 C ATOM 329 O ARG A 24 3.937 -7.366 -14.952 1.00 0.00 O ATOM 330 CB ARG A 24 6.606 -5.685 -15.546 1.00 0.00 C ATOM 331 CG ARG A 24 7.033 -6.531 -16.770 1.00 0.00 C ATOM 332 CD ARG A 24 7.749 -7.844 -16.365 1.00 0.00 C ATOM 333 NE ARG A 24 9.078 -7.529 -15.741 1.00 0.00 N ATOM 334 CZ ARG A 24 10.158 -7.952 -16.327 1.00 0.00 C ATOM 335 NH1 ARG A 24 10.539 -7.346 -17.413 1.00 0.00 N ATOM 336 NH2 ARG A 24 10.784 -8.955 -15.795 1.00 0.00 N ATOM 0 H ARG A 24 5.701 -3.408 -15.102 1.00 0.00 H new ATOM 0 HA ARG A 24 4.739 -5.593 -16.653 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.176 -4.757 -15.514 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.823 -6.224 -14.624 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.153 -6.770 -17.367 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.696 -5.940 -17.402 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.131 -8.404 -15.663 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.890 -8.477 -17.241 1.00 0.00 H new ATOM 0 HE ARG A 24 9.132 -6.994 -14.874 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.995 -6.565 -17.779 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.382 -7.652 -17.899 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.425 -9.386 -14.943 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.635 -9.313 -16.228 1.00 0.00 H new ATOM 350 N ARG A 25 4.024 -5.721 -13.479 1.00 0.00 N ATOM 351 CA ARG A 25 3.257 -6.513 -12.463 1.00 0.00 C ATOM 352 C ARG A 25 1.759 -6.186 -12.565 1.00 0.00 C ATOM 353 O ARG A 25 0.993 -6.487 -11.669 1.00 0.00 O ATOM 354 CB ARG A 25 3.780 -6.158 -11.042 1.00 0.00 C ATOM 355 CG ARG A 25 5.281 -5.775 -11.092 1.00 0.00 C ATOM 356 CD ARG A 25 5.915 -5.771 -9.690 1.00 0.00 C ATOM 357 NE ARG A 25 7.090 -6.709 -9.670 1.00 0.00 N ATOM 358 CZ ARG A 25 7.067 -7.744 -8.885 1.00 0.00 C ATOM 359 NH1 ARG A 25 7.353 -7.571 -7.628 1.00 0.00 N ATOM 360 NH2 ARG A 25 6.755 -8.879 -9.426 1.00 0.00 N ATOM 0 H ARG A 25 4.301 -4.785 -13.183 1.00 0.00 H new ATOM 0 HA ARG A 25 3.396 -7.578 -12.649 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.202 -5.330 -10.632 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.638 -7.007 -10.374 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.815 -6.479 -11.731 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.390 -4.789 -11.543 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.236 -4.763 -9.427 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.180 -6.076 -8.945 1.00 0.00 H new ATOM 0 HE ARG A 25 7.898 -6.534 -10.267 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.587 -6.641 -7.282 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.343 -8.366 -6.989 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.543 -8.928 -10.422 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.722 -9.724 -8.856 1.00 0.00 H new ATOM 374 N GLY A 26 1.357 -5.579 -13.650 1.00 0.00 N ATOM 375 CA GLY A 26 -0.080 -5.223 -13.821 1.00 0.00 C ATOM 376 C GLY A 26 -0.464 -4.195 -12.752 1.00 0.00 C ATOM 377 O GLY A 26 -1.637 -3.989 -12.502 1.00 0.00 O ATOM 0 H GLY A 26 1.964 -5.314 -14.426 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.252 -4.814 -14.817 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.703 -6.113 -13.730 1.00 0.00 H new ATOM 381 N TYR A 27 0.513 -3.558 -12.144 1.00 0.00 N ATOM 382 CA TYR A 27 0.183 -2.543 -11.088 1.00 0.00 C ATOM 383 C TYR A 27 -0.084 -1.181 -11.751 1.00 0.00 C ATOM 384 O TYR A 27 0.039 -1.038 -12.950 1.00 0.00 O ATOM 385 CB TYR A 27 1.381 -2.444 -10.103 1.00 0.00 C ATOM 386 CG TYR A 27 1.523 -3.677 -9.171 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.717 -4.803 -9.256 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.494 -3.655 -8.187 1.00 0.00 C ATOM 389 CE1 TYR A 27 0.884 -5.863 -8.384 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.657 -4.718 -7.314 1.00 0.00 C ATOM 391 CZ TYR A 27 1.854 -5.833 -7.401 1.00 0.00 C ATOM 392 OH TYR A 27 2.018 -6.890 -6.521 1.00 0.00 O ATOM 0 H TYR A 27 1.507 -3.693 -12.329 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.711 -2.842 -10.540 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.301 -2.323 -10.674 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.265 -1.549 -9.492 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.051 -4.852 -10.013 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.138 -2.792 -8.097 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.245 -6.729 -8.473 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.424 -4.672 -6.555 1.00 0.00 H new ATOM 0 HH TYR A 27 2.750 -6.689 -5.901 1.00 0.00 H new ATOM 402 N LYS A 28 -0.447 -0.207 -10.959 1.00 0.00 N ATOM 403 CA LYS A 28 -0.733 1.152 -11.517 1.00 0.00 C ATOM 404 C LYS A 28 0.584 1.837 -11.944 1.00 0.00 C ATOM 405 O LYS A 28 0.857 2.041 -13.113 1.00 0.00 O ATOM 406 CB LYS A 28 -1.451 1.997 -10.419 1.00 0.00 C ATOM 407 CG LYS A 28 -2.754 1.299 -9.884 1.00 0.00 C ATOM 408 CD LYS A 28 -2.861 1.619 -8.368 1.00 0.00 C ATOM 409 CE LYS A 28 -4.128 1.039 -7.668 1.00 0.00 C ATOM 410 NZ LYS A 28 -3.968 1.206 -6.186 1.00 0.00 N ATOM 0 H LYS A 28 -0.559 -0.292 -9.949 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.373 1.068 -12.395 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.766 2.167 -9.589 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.707 2.975 -10.826 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.632 1.665 -10.417 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.708 0.222 -10.047 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.975 1.231 -7.865 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.854 2.701 -8.237 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.023 1.557 -8.014 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.252 -0.014 -7.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.808 0.277 -5.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.155 1.825 -5.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.830 1.632 -5.790 1.00 0.00 H new ATOM 424 N GLY A 29 1.381 2.188 -10.976 1.00 0.00 N ATOM 425 CA GLY A 29 2.685 2.859 -11.256 1.00 0.00 C ATOM 426 C GLY A 29 3.606 2.690 -10.051 1.00 0.00 C ATOM 427 O GLY A 29 3.183 2.157 -9.045 1.00 0.00 O ATOM 0 H GLY A 29 1.183 2.037 -9.987 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.146 2.428 -12.144 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.526 3.918 -11.462 1.00 0.00 H new ATOM 431 N GLY A 30 4.830 3.138 -10.163 1.00 0.00 N ATOM 432 CA GLY A 30 5.803 3.011 -9.039 1.00 0.00 C ATOM 433 C GLY A 30 6.898 4.054 -9.194 1.00 0.00 C ATOM 434 O GLY A 30 7.148 4.543 -10.277 1.00 0.00 O ATOM 0 H GLY A 30 5.201 3.593 -10.998 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.292 3.144 -8.085 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.237 2.011 -9.031 1.00 0.00 H new ATOM 438 N HIS A 31 7.532 4.354 -8.098 1.00 0.00 N ATOM 439 CA HIS A 31 8.630 5.385 -8.069 1.00 0.00 C ATOM 440 C HIS A 31 9.640 5.038 -6.964 1.00 0.00 C ATOM 441 O HIS A 31 9.438 4.114 -6.202 1.00 0.00 O ATOM 442 CB HIS A 31 8.051 6.736 -7.653 1.00 0.00 C ATOM 443 CG HIS A 31 7.082 6.386 -6.462 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.888 5.859 -6.591 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.267 6.514 -5.067 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.324 5.651 -5.441 1.00 0.00 C ATOM 447 NE2 HIS A 31 6.161 6.049 -4.531 1.00 0.00 N ATOM 0 H HIS A 31 7.338 3.923 -7.194 1.00 0.00 H new ATOM 0 HA HIS A 31 9.088 5.411 -9.058 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.834 7.427 -7.340 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.517 7.211 -8.476 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.455 5.639 -7.488 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.131 6.909 -4.553 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.345 5.228 -5.273 1.00 0.00 H new ATOM 456 N CYS A 32 10.676 5.830 -6.886 1.00 0.00 N ATOM 457 CA CYS A 32 11.696 5.588 -5.825 1.00 0.00 C ATOM 458 C CYS A 32 11.129 6.309 -4.584 1.00 0.00 C ATOM 459 O CYS A 32 10.330 7.216 -4.713 1.00 0.00 O ATOM 460 CB CYS A 32 13.024 6.209 -6.218 1.00 0.00 C ATOM 461 SG CYS A 32 14.401 6.041 -5.059 1.00 0.00 S ATOM 0 H CYS A 32 10.859 6.623 -7.501 1.00 0.00 H new ATOM 0 HA CYS A 32 11.876 4.526 -5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.330 5.774 -7.169 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.859 7.272 -6.392 1.00 0.00 H new ATOM 466 N GLY A 33 11.538 5.893 -3.426 1.00 0.00 N ATOM 467 CA GLY A 33 11.042 6.518 -2.173 1.00 0.00 C ATOM 468 C GLY A 33 11.238 8.025 -2.147 1.00 0.00 C ATOM 469 O GLY A 33 10.414 8.745 -2.677 1.00 0.00 O ATOM 0 H GLY A 33 12.206 5.134 -3.290 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.982 6.292 -2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.559 6.075 -1.322 1.00 0.00 H new ATOM 473 N SER A 34 12.303 8.493 -1.555 1.00 0.00 N ATOM 474 CA SER A 34 12.522 9.978 -1.500 1.00 0.00 C ATOM 475 C SER A 34 13.955 10.360 -1.098 1.00 0.00 C ATOM 476 O SER A 34 14.740 10.790 -1.918 1.00 0.00 O ATOM 477 CB SER A 34 11.579 10.660 -0.447 1.00 0.00 C ATOM 478 OG SER A 34 10.215 10.379 -0.736 1.00 0.00 O ATOM 0 H SER A 34 13.025 7.926 -1.111 1.00 0.00 H new ATOM 0 HA SER A 34 12.312 10.323 -2.512 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.825 10.303 0.553 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.742 11.738 -0.450 1.00 0.00 H new ATOM 0 HG SER A 34 10.140 10.024 -1.646 1.00 0.00 H new ATOM 484 N PHE A 35 14.285 10.187 0.166 1.00 0.00 N ATOM 485 CA PHE A 35 15.672 10.573 0.579 1.00 0.00 C ATOM 486 C PHE A 35 16.688 9.538 0.139 1.00 0.00 C ATOM 487 O PHE A 35 16.525 8.351 0.331 1.00 0.00 O ATOM 488 CB PHE A 35 15.758 10.722 2.104 1.00 0.00 C ATOM 489 CG PHE A 35 17.160 11.242 2.480 1.00 0.00 C ATOM 490 CD1 PHE A 35 17.560 12.521 2.126 1.00 0.00 C ATOM 491 CD2 PHE A 35 18.045 10.433 3.169 1.00 0.00 C ATOM 492 CE1 PHE A 35 18.820 12.976 2.456 1.00 0.00 C ATOM 493 CE2 PHE A 35 19.302 10.889 3.498 1.00 0.00 C ATOM 494 CZ PHE A 35 19.691 12.160 3.142 1.00 0.00 C ATOM 0 H PHE A 35 13.682 9.812 0.898 1.00 0.00 H new ATOM 0 HA PHE A 35 15.897 11.524 0.097 1.00 0.00 H new ATOM 0 HB2 PHE A 35 14.993 11.413 2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 35 15.570 9.763 2.587 1.00 0.00 H new ATOM 0 HD1 PHE A 35 16.881 13.166 1.588 1.00 0.00 H new ATOM 0 HD2 PHE A 35 17.747 9.434 3.452 1.00 0.00 H new ATOM 0 HE1 PHE A 35 19.123 13.974 2.176 1.00 0.00 H new ATOM 0 HE2 PHE A 35 19.984 10.248 4.037 1.00 0.00 H new ATOM 0 HZ PHE A 35 20.677 12.517 3.400 1.00 0.00 H new ATOM 504 N ALA A 36 17.745 10.053 -0.416 1.00 0.00 N ATOM 505 CA ALA A 36 18.865 9.213 -0.930 1.00 0.00 C ATOM 506 C ALA A 36 18.395 7.933 -1.658 1.00 0.00 C ATOM 507 O ALA A 36 19.154 6.993 -1.745 1.00 0.00 O ATOM 508 CB ALA A 36 19.743 8.856 0.246 1.00 0.00 C ATOM 0 H ALA A 36 17.886 11.056 -0.540 1.00 0.00 H new ATOM 0 HA ALA A 36 19.409 9.789 -1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.575 8.240 -0.095 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.129 9.768 0.702 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.159 8.302 0.981 1.00 0.00 H new ATOM 514 N ASN A 37 17.187 7.905 -2.172 1.00 0.00 N ATOM 515 CA ASN A 37 16.710 6.674 -2.901 1.00 0.00 C ATOM 516 C ASN A 37 16.951 5.398 -2.063 1.00 0.00 C ATOM 517 O ASN A 37 18.003 4.798 -2.158 1.00 0.00 O ATOM 518 CB ASN A 37 17.506 6.531 -4.247 1.00 0.00 C ATOM 519 CG ASN A 37 17.887 7.867 -4.893 1.00 0.00 C ATOM 520 OD1 ASN A 37 17.069 8.578 -5.434 1.00 0.00 O ATOM 521 ND2 ASN A 37 19.132 8.247 -4.850 1.00 0.00 N ATOM 0 H ASN A 37 16.514 8.670 -2.122 1.00 0.00 H new ATOM 0 HA ASN A 37 15.641 6.784 -3.085 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.414 5.958 -4.061 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.906 5.957 -4.952 1.00 0.00 H new ATOM 0 HD21 ASN A 37 19.409 9.135 -5.269 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.830 7.657 -4.397 1.00 0.00 H new ATOM 528 N VAL A 38 16.010 4.987 -1.262 1.00 0.00 N ATOM 529 CA VAL A 38 16.229 3.751 -0.443 1.00 0.00 C ATOM 530 C VAL A 38 15.344 2.584 -0.912 1.00 0.00 C ATOM 531 O VAL A 38 15.787 1.453 -0.965 1.00 0.00 O ATOM 532 CB VAL A 38 15.949 4.107 1.054 1.00 0.00 C ATOM 533 CG1 VAL A 38 16.998 5.101 1.495 1.00 0.00 C ATOM 534 CG2 VAL A 38 14.583 4.723 1.256 1.00 0.00 C ATOM 0 H VAL A 38 15.107 5.443 -1.135 1.00 0.00 H new ATOM 0 HA VAL A 38 17.259 3.415 -0.564 1.00 0.00 H new ATOM 0 HB VAL A 38 15.982 3.187 1.638 1.00 0.00 H new ATOM 0 HG11 VAL A 38 16.829 5.370 2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 38 17.988 4.656 1.391 1.00 0.00 H new ATOM 0 HG13 VAL A 38 16.935 5.995 0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 38 14.439 4.951 2.312 1.00 0.00 H new ATOM 0 HG22 VAL A 38 14.508 5.641 0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 38 13.816 4.022 0.929 1.00 0.00 H new ATOM 544 N ASN A 39 14.111 2.861 -1.245 1.00 0.00 N ATOM 545 CA ASN A 39 13.172 1.790 -1.706 1.00 0.00 C ATOM 546 C ASN A 39 12.301 2.238 -2.871 1.00 0.00 C ATOM 547 O ASN A 39 12.065 3.419 -3.010 1.00 0.00 O ATOM 548 CB ASN A 39 12.237 1.426 -0.585 1.00 0.00 C ATOM 549 CG ASN A 39 12.874 0.667 0.558 1.00 0.00 C ATOM 550 OD1 ASN A 39 12.286 0.600 1.616 1.00 0.00 O ATOM 551 ND2 ASN A 39 14.027 0.075 0.468 1.00 0.00 N ATOM 0 H ASN A 39 13.707 3.797 -1.217 1.00 0.00 H new ATOM 0 HA ASN A 39 13.792 0.950 -2.021 1.00 0.00 H new ATOM 0 HB2 ASN A 39 11.793 2.340 -0.191 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.423 0.825 -0.991 1.00 0.00 H new ATOM 0 HD21 ASN A 39 14.408 -0.424 1.272 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.551 0.110 -0.406 1.00 0.00 H new ATOM 558 N CYS A 40 11.809 1.317 -3.658 1.00 0.00 N ATOM 559 CA CYS A 40 10.945 1.680 -4.820 1.00 0.00 C ATOM 560 C CYS A 40 9.527 1.244 -4.433 1.00 0.00 C ATOM 561 O CYS A 40 9.286 0.074 -4.208 1.00 0.00 O ATOM 562 CB CYS A 40 11.439 0.918 -6.076 1.00 0.00 C ATOM 563 SG CYS A 40 11.768 1.973 -7.507 1.00 0.00 S ATOM 0 H CYS A 40 11.971 0.317 -3.543 1.00 0.00 H new ATOM 0 HA CYS A 40 10.974 2.745 -5.050 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.350 0.376 -5.822 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.692 0.174 -6.352 1.00 0.00 H new ATOM 568 N TRP A 41 8.620 2.177 -4.392 1.00 0.00 N ATOM 569 CA TRP A 41 7.206 1.841 -4.006 1.00 0.00 C ATOM 570 C TRP A 41 6.236 1.978 -5.178 1.00 0.00 C ATOM 571 O TRP A 41 6.403 2.841 -6.016 1.00 0.00 O ATOM 572 CB TRP A 41 6.742 2.781 -2.918 1.00 0.00 C ATOM 573 CG TRP A 41 7.776 2.760 -1.807 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.914 3.502 -1.771 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.702 1.987 -0.717 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.461 3.122 -0.638 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.813 2.207 0.080 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.720 1.069 -0.344 1.00 0.00 C ATOM 579 CZ2 TRP A 41 8.939 1.492 1.272 1.00 0.00 C ATOM 580 CZ3 TRP A 41 6.848 0.358 0.842 1.00 0.00 C ATOM 581 CH2 TRP A 41 7.961 0.568 1.655 1.00 0.00 C ATOM 0 H TRP A 41 8.788 3.160 -4.607 1.00 0.00 H new ATOM 0 HA TRP A 41 7.208 0.804 -3.669 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.626 3.791 -3.311 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.768 2.473 -2.538 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.277 4.221 -2.491 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.348 3.513 -0.321 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.860 0.911 -0.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.799 1.654 1.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.090 -0.354 1.133 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.068 0.018 2.579 1.00 0.00 H new ATOM 592 N CYS A 42 5.238 1.146 -5.213 1.00 0.00 N ATOM 593 CA CYS A 42 4.214 1.175 -6.294 1.00 0.00 C ATOM 594 C CYS A 42 2.961 1.793 -5.699 1.00 0.00 C ATOM 595 O CYS A 42 2.796 1.803 -4.497 1.00 0.00 O ATOM 596 CB CYS A 42 3.856 -0.228 -6.783 1.00 0.00 C ATOM 597 SG CYS A 42 4.842 -0.983 -8.097 1.00 0.00 S ATOM 0 H CYS A 42 5.083 0.421 -4.513 1.00 0.00 H new ATOM 0 HA CYS A 42 4.608 1.738 -7.140 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.892 -0.895 -5.921 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.821 -0.203 -7.123 1.00 0.00 H new ATOM 602 N GLU A 43 2.096 2.277 -6.537 1.00 0.00 N ATOM 603 CA GLU A 43 0.851 2.902 -6.044 1.00 0.00 C ATOM 604 C GLU A 43 -0.312 1.910 -5.929 1.00 0.00 C ATOM 605 O GLU A 43 -1.465 2.290 -5.993 1.00 0.00 O ATOM 606 CB GLU A 43 0.529 4.036 -7.007 1.00 0.00 C ATOM 607 CG GLU A 43 1.618 5.159 -6.954 1.00 0.00 C ATOM 608 CD GLU A 43 2.582 5.046 -8.135 1.00 0.00 C ATOM 609 OE1 GLU A 43 2.060 5.054 -9.236 1.00 0.00 O ATOM 610 OE2 GLU A 43 3.773 4.961 -7.873 1.00 0.00 O ATOM 0 H GLU A 43 2.201 2.265 -7.551 1.00 0.00 H new ATOM 0 HA GLU A 43 0.996 3.272 -5.029 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.458 3.644 -8.022 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.444 4.460 -6.760 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.137 6.137 -6.965 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.173 5.088 -6.019 1.00 0.00 H new ATOM 617 N THR A 44 -0.009 0.653 -5.744 1.00 0.00 N ATOM 618 CA THR A 44 -1.078 -0.373 -5.616 1.00 0.00 C ATOM 619 C THR A 44 -1.795 -0.254 -4.259 1.00 0.00 C ATOM 620 O THR A 44 -1.153 0.010 -3.253 1.00 0.00 O ATOM 621 CB THR A 44 -0.435 -1.748 -5.742 1.00 0.00 C ATOM 622 OG1 THR A 44 0.947 -1.588 -5.423 1.00 0.00 O ATOM 623 CG2 THR A 44 -0.382 -2.150 -7.191 1.00 0.00 C ATOM 624 OXT THR A 44 -3.000 -0.442 -4.320 1.00 0.00 O ATOM 0 H THR A 44 0.943 0.292 -5.676 1.00 0.00 H new ATOM 0 HA THR A 44 -1.821 -0.224 -6.400 1.00 0.00 H new ATOM 0 HB THR A 44 -0.985 -2.455 -5.121 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.431 -2.411 -5.643 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.078 -3.134 -7.279 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.393 -2.185 -7.596 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.207 -1.422 -7.749 1.00 0.00 H new TER 632 THR A 44