USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ -168:sc= 0.899 (180deg=0.807) USER MOD Single : A 1 THR OG1 : rot 142:sc= 0.687 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 61:sc= -1.21 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 14 ASN : amide:sc= -0.0449 K(o=-0.045,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 74:sc= 0.671 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 134:sc= 1.48 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0406 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -4.76! C(o=-4.8!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.114 -3.211 8.095 1.00 0.00 N ATOM 2 CA THR A 1 -4.055 -3.902 7.342 1.00 0.00 C ATOM 3 C THR A 1 -4.033 -3.382 5.907 1.00 0.00 C ATOM 4 O THR A 1 -5.059 -2.951 5.380 1.00 0.00 O ATOM 5 CB THR A 1 -4.293 -5.429 7.349 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.632 -5.864 8.676 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.060 -6.184 6.878 1.00 0.00 C ATOM 0 H1 THR A 1 -5.003 -3.408 9.110 1.00 0.00 H new ATOM 0 H2 THR A 1 -5.044 -2.186 7.931 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.044 -3.550 7.776 1.00 0.00 H new ATOM 0 HA THR A 1 -3.094 -3.703 7.816 1.00 0.00 H new ATOM 0 HB THR A 1 -5.113 -5.642 6.663 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.323 -6.557 8.626 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.261 -7.255 6.895 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.812 -5.877 5.862 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.222 -5.961 7.539 1.00 0.00 H new ATOM 17 N THR A 2 -2.870 -3.385 5.287 1.00 0.00 N ATOM 18 CA THR A 2 -2.747 -2.917 3.921 1.00 0.00 C ATOM 19 C THR A 2 -2.006 -3.942 3.068 1.00 0.00 C ATOM 20 O THR A 2 -1.017 -4.522 3.508 1.00 0.00 O ATOM 21 CB THR A 2 -2.011 -1.564 3.872 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.606 -0.656 4.811 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.071 -0.962 2.475 1.00 0.00 C ATOM 0 H THR A 2 -1.997 -3.706 5.707 1.00 0.00 H new ATOM 0 HA THR A 2 -3.751 -2.783 3.519 1.00 0.00 H new ATOM 0 HB THR A 2 -0.966 -1.732 4.132 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.135 0.203 4.779 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.544 -0.008 2.467 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.600 -1.642 1.765 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.112 -0.805 2.191 1.00 0.00 H new ATOM 31 N CYS A 3 -2.509 -4.178 1.867 1.00 0.00 N ATOM 32 CA CYS A 3 -1.851 -5.074 0.929 1.00 0.00 C ATOM 33 C CYS A 3 -1.588 -4.351 -0.385 1.00 0.00 C ATOM 34 O CYS A 3 -2.510 -3.815 -1.003 1.00 0.00 O ATOM 35 CB CYS A 3 -2.703 -6.321 0.671 1.00 0.00 C ATOM 36 SG CYS A 3 -2.928 -7.405 2.121 1.00 0.00 S ATOM 0 H CYS A 3 -3.372 -3.761 1.518 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.904 -5.388 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.684 -6.007 0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.243 -6.899 -0.130 1.00 0.00 H new ATOM 41 N CYS A 4 -0.335 -4.306 -0.788 1.00 0.00 N ATOM 42 CA CYS A 4 0.041 -3.698 -2.049 1.00 0.00 C ATOM 43 C CYS A 4 0.885 -4.682 -2.851 1.00 0.00 C ATOM 44 O CYS A 4 1.604 -5.491 -2.267 1.00 0.00 O ATOM 45 CB CYS A 4 0.817 -2.408 -1.788 1.00 0.00 C ATOM 46 SG CYS A 4 0.273 -1.001 -2.808 1.00 0.00 S ATOM 0 H CYS A 4 0.447 -4.687 -0.255 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.853 -3.452 -2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.717 -2.142 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.876 -2.589 -1.971 1.00 0.00 H new ATOM 51 N PRO A 5 0.801 -4.661 -4.193 1.00 0.00 N ATOM 52 CA PRO A 5 1.567 -5.583 -5.023 1.00 0.00 C ATOM 53 C PRO A 5 3.061 -5.295 -5.004 1.00 0.00 C ATOM 54 O PRO A 5 3.491 -4.139 -4.942 1.00 0.00 O ATOM 55 CB PRO A 5 1.033 -5.387 -6.434 1.00 0.00 C ATOM 56 CG PRO A 5 -0.151 -4.479 -6.316 1.00 0.00 C ATOM 57 CD PRO A 5 -0.032 -3.760 -4.997 1.00 0.00 C ATOM 0 HA PRO A 5 1.454 -6.602 -4.652 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.794 -4.950 -7.080 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.748 -6.341 -6.877 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.174 -3.767 -7.141 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.079 -5.049 -6.361 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.432 -2.781 -5.114 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.007 -3.598 -4.538 1.00 0.00 H new ATOM 65 N SER A 6 3.827 -6.366 -5.145 1.00 0.00 N ATOM 66 CA SER A 6 5.276 -6.350 -4.987 1.00 0.00 C ATOM 67 C SER A 6 5.699 -5.564 -3.730 1.00 0.00 C ATOM 68 O SER A 6 4.876 -5.212 -2.887 1.00 0.00 O ATOM 69 CB SER A 6 5.890 -5.775 -6.267 1.00 0.00 C ATOM 70 OG SER A 6 7.296 -5.579 -6.163 1.00 0.00 O ATOM 0 H SER A 6 3.454 -7.287 -5.376 1.00 0.00 H new ATOM 0 HA SER A 6 5.646 -7.364 -4.838 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.682 -6.448 -7.099 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.411 -4.824 -6.499 1.00 0.00 H new ATOM 0 HG SER A 6 7.735 -6.439 -5.994 1.00 0.00 H new ATOM 76 N ILE A 7 6.987 -5.320 -3.584 1.00 0.00 N ATOM 77 CA ILE A 7 7.481 -4.511 -2.482 1.00 0.00 C ATOM 78 C ILE A 7 7.541 -3.055 -2.927 1.00 0.00 C ATOM 79 O ILE A 7 7.484 -2.129 -2.113 1.00 0.00 O ATOM 80 CB ILE A 7 8.888 -4.970 -2.033 1.00 0.00 C ATOM 81 CG1 ILE A 7 8.896 -6.478 -1.767 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.335 -4.204 -0.792 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.260 -7.025 -1.400 1.00 0.00 C ATOM 0 H ILE A 7 7.711 -5.669 -4.212 1.00 0.00 H new ATOM 0 HA ILE A 7 6.803 -4.625 -1.636 1.00 0.00 H new ATOM 0 HB ILE A 7 9.593 -4.756 -2.836 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.197 -6.699 -0.961 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.533 -6.996 -2.655 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.327 -4.542 -0.493 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.367 -3.137 -1.015 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.630 -4.384 0.020 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.187 -8.099 -1.226 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.959 -6.836 -2.215 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.617 -6.534 -0.494 1.00 0.00 H new ATOM 95 N VAL A 8 7.622 -2.880 -4.245 1.00 0.00 N ATOM 96 CA VAL A 8 7.768 -1.568 -4.868 1.00 0.00 C ATOM 97 C VAL A 8 6.650 -0.623 -4.447 1.00 0.00 C ATOM 98 O VAL A 8 6.893 0.531 -4.090 1.00 0.00 O ATOM 99 CB VAL A 8 7.753 -1.688 -6.408 1.00 0.00 C ATOM 100 CG1 VAL A 8 8.060 -0.351 -7.063 1.00 0.00 C ATOM 101 CG2 VAL A 8 8.730 -2.755 -6.877 1.00 0.00 C ATOM 0 H VAL A 8 7.588 -3.650 -4.913 1.00 0.00 H new ATOM 0 HA VAL A 8 8.724 -1.164 -4.535 1.00 0.00 H new ATOM 0 HB VAL A 8 6.750 -1.988 -6.711 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.043 -0.464 -8.147 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.311 0.382 -6.763 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.047 -0.010 -6.749 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.702 -2.821 -7.965 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.738 -2.492 -6.555 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.452 -3.717 -6.448 1.00 0.00 H new ATOM 111 N ALA A 9 5.426 -1.127 -4.478 1.00 0.00 N ATOM 112 CA ALA A 9 4.261 -0.310 -4.192 1.00 0.00 C ATOM 113 C ALA A 9 4.252 0.157 -2.738 1.00 0.00 C ATOM 114 O ALA A 9 3.921 1.307 -2.457 1.00 0.00 O ATOM 115 CB ALA A 9 2.994 -1.071 -4.531 1.00 0.00 C ATOM 0 H ALA A 9 5.215 -2.100 -4.699 1.00 0.00 H new ATOM 0 HA ALA A 9 4.307 0.582 -4.817 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.126 -0.449 -4.312 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.997 -1.330 -5.590 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.946 -1.982 -3.935 1.00 0.00 H new ATOM 121 N ARG A 10 4.634 -0.726 -1.820 1.00 0.00 N ATOM 122 CA ARG A 10 4.712 -0.359 -0.409 1.00 0.00 C ATOM 123 C ARG A 10 5.822 0.661 -0.190 1.00 0.00 C ATOM 124 O ARG A 10 5.663 1.606 0.582 1.00 0.00 O ATOM 125 CB ARG A 10 4.952 -1.583 0.474 1.00 0.00 C ATOM 126 CG ARG A 10 5.065 -1.232 1.953 1.00 0.00 C ATOM 127 CD ARG A 10 5.031 -2.460 2.845 1.00 0.00 C ATOM 128 NE ARG A 10 3.746 -3.147 2.765 1.00 0.00 N ATOM 129 CZ ARG A 10 2.944 -3.363 3.809 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.282 -2.941 5.023 1.00 0.00 N ATOM 131 NH2 ARG A 10 1.792 -3.997 3.636 1.00 0.00 N ATOM 0 H ARG A 10 4.892 -1.691 -2.024 1.00 0.00 H new ATOM 0 HA ARG A 10 3.755 0.081 -0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.135 -2.291 0.335 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.866 -2.083 0.153 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.994 -0.688 2.124 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.249 -0.564 2.228 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.828 -3.144 2.554 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.224 -2.166 3.877 1.00 0.00 H new ATOM 0 HE ARG A 10 3.441 -3.484 1.852 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.163 -2.446 5.164 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.661 -3.112 5.814 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.521 -4.318 2.707 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.177 -4.164 4.432 1.00 0.00 H new ATOM 145 N SER A 11 6.939 0.463 -0.882 1.00 0.00 N ATOM 146 CA SER A 11 8.057 1.387 -0.811 1.00 0.00 C ATOM 147 C SER A 11 7.600 2.788 -1.199 1.00 0.00 C ATOM 148 O SER A 11 7.816 3.749 -0.461 1.00 0.00 O ATOM 149 CB SER A 11 9.184 0.917 -1.737 1.00 0.00 C ATOM 150 OG SER A 11 10.313 1.772 -1.656 1.00 0.00 O ATOM 0 H SER A 11 7.091 -0.334 -1.500 1.00 0.00 H new ATOM 0 HA SER A 11 8.434 1.414 0.212 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.476 -0.099 -1.471 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.823 0.886 -2.765 1.00 0.00 H new ATOM 0 HG SER A 11 11.015 1.445 -2.257 1.00 0.00 H new ATOM 156 N ASN A 12 6.928 2.889 -2.340 1.00 0.00 N ATOM 157 CA ASN A 12 6.450 4.177 -2.827 1.00 0.00 C ATOM 158 C ASN A 12 5.352 4.725 -1.924 1.00 0.00 C ATOM 159 O ASN A 12 5.229 5.937 -1.751 1.00 0.00 O ATOM 160 CB ASN A 12 5.941 4.061 -4.267 1.00 0.00 C ATOM 161 CG ASN A 12 7.042 3.692 -5.245 1.00 0.00 C ATOM 162 OD1 ASN A 12 8.216 4.002 -5.028 1.00 0.00 O ATOM 163 ND2 ASN A 12 6.670 3.031 -6.330 1.00 0.00 N ATOM 0 H ASN A 12 6.703 2.098 -2.943 1.00 0.00 H new ATOM 0 HA ASN A 12 7.290 4.872 -2.812 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.153 3.309 -4.311 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.494 5.008 -4.568 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.365 2.759 -7.025 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.688 2.794 -6.471 1.00 0.00 H new ATOM 170 N PHE A 13 4.558 3.828 -1.349 1.00 0.00 N ATOM 171 CA PHE A 13 3.518 4.211 -0.402 1.00 0.00 C ATOM 172 C PHE A 13 4.126 4.917 0.806 1.00 0.00 C ATOM 173 O PHE A 13 3.708 6.018 1.172 1.00 0.00 O ATOM 174 CB PHE A 13 2.730 2.973 0.045 1.00 0.00 C ATOM 175 CG PHE A 13 1.744 3.233 1.147 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.503 3.779 0.869 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.059 2.924 2.463 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.406 4.013 1.883 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.154 3.158 3.479 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.080 3.705 3.188 1.00 0.00 C ATOM 0 H PHE A 13 4.616 2.825 -1.524 1.00 0.00 H new ATOM 0 HA PHE A 13 2.836 4.903 -0.896 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.198 2.566 -0.815 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.433 2.209 0.376 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.243 4.024 -0.150 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.023 2.496 2.695 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.372 4.437 1.654 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.411 2.914 4.499 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.789 3.892 3.981 1.00 0.00 H new ATOM 190 N ASN A 14 5.125 4.283 1.407 1.00 0.00 N ATOM 191 CA ASN A 14 5.791 4.839 2.578 1.00 0.00 C ATOM 192 C ASN A 14 6.476 6.158 2.240 1.00 0.00 C ATOM 193 O ASN A 14 6.405 7.117 3.010 1.00 0.00 O ATOM 194 CB ASN A 14 6.808 3.846 3.151 1.00 0.00 C ATOM 195 CG ASN A 14 6.150 2.702 3.905 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.087 2.863 4.505 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.776 1.534 3.884 1.00 0.00 N ATOM 0 H ASN A 14 5.492 3.382 1.102 1.00 0.00 H new ATOM 0 HA ASN A 14 5.029 5.029 3.334 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.411 3.441 2.339 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.487 4.374 3.820 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.378 0.733 4.375 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.655 1.436 3.377 1.00 0.00 H new ATOM 204 N VAL A 15 7.122 6.205 1.078 1.00 0.00 N ATOM 205 CA VAL A 15 7.773 7.426 0.607 1.00 0.00 C ATOM 206 C VAL A 15 6.758 8.556 0.414 1.00 0.00 C ATOM 207 O VAL A 15 7.008 9.695 0.797 1.00 0.00 O ATOM 208 CB VAL A 15 8.535 7.188 -0.717 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.049 8.503 -1.295 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.688 6.214 -0.507 1.00 0.00 C ATOM 0 H VAL A 15 7.209 5.411 0.444 1.00 0.00 H new ATOM 0 HA VAL A 15 8.489 7.718 1.375 1.00 0.00 H new ATOM 0 HB VAL A 15 7.838 6.751 -1.431 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.581 8.308 -2.226 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.208 9.168 -1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.726 8.974 -0.582 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.211 6.060 -1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.380 6.623 0.229 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.299 5.261 -0.149 1.00 0.00 H new ATOM 220 N CYS A 16 5.610 8.226 -0.167 1.00 0.00 N ATOM 221 CA CYS A 16 4.549 9.204 -0.402 1.00 0.00 C ATOM 222 C CYS A 16 4.006 9.759 0.914 1.00 0.00 C ATOM 223 O CYS A 16 3.740 10.954 1.036 1.00 0.00 O ATOM 224 CB CYS A 16 3.410 8.562 -1.207 1.00 0.00 C ATOM 225 SG CYS A 16 1.952 9.633 -1.431 1.00 0.00 S ATOM 0 H CYS A 16 5.388 7.283 -0.486 1.00 0.00 H new ATOM 0 HA CYS A 16 4.974 10.031 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.790 8.276 -2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.099 7.645 -0.706 1.00 0.00 H new ATOM 230 N ARG A 17 3.855 8.887 1.899 1.00 0.00 N ATOM 231 CA ARG A 17 3.277 9.268 3.182 1.00 0.00 C ATOM 232 C ARG A 17 4.276 10.063 4.025 1.00 0.00 C ATOM 233 O ARG A 17 3.892 10.806 4.933 1.00 0.00 O ATOM 234 CB ARG A 17 2.839 8.011 3.935 1.00 0.00 C ATOM 235 CG ARG A 17 2.041 8.291 5.191 1.00 0.00 C ATOM 236 CD ARG A 17 1.777 7.017 5.972 1.00 0.00 C ATOM 237 NE ARG A 17 3.015 6.437 6.500 1.00 0.00 N ATOM 238 CZ ARG A 17 3.096 5.254 7.112 1.00 0.00 C ATOM 239 NH1 ARG A 17 2.008 4.515 7.302 1.00 0.00 N ATOM 240 NH2 ARG A 17 4.269 4.821 7.559 1.00 0.00 N ATOM 0 H ARG A 17 4.126 7.906 1.835 1.00 0.00 H new ATOM 0 HA ARG A 17 2.413 9.906 2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.241 7.390 3.268 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.724 7.432 4.201 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.583 8.999 5.818 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.094 8.760 4.926 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.095 7.230 6.795 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.281 6.291 5.327 1.00 0.00 H new ATOM 0 HE ARG A 17 3.875 6.975 6.392 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.101 4.851 6.979 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.080 3.612 7.771 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.105 5.392 7.434 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.334 3.917 8.027 1.00 0.00 H new ATOM 254 N LEU A 18 5.555 9.918 3.695 1.00 0.00 N ATOM 255 CA LEU A 18 6.641 10.526 4.463 1.00 0.00 C ATOM 256 C LEU A 18 6.533 12.060 4.548 1.00 0.00 C ATOM 257 O LEU A 18 6.592 12.605 5.648 1.00 0.00 O ATOM 258 CB LEU A 18 7.997 10.116 3.879 1.00 0.00 C ATOM 259 CG LEU A 18 9.219 10.647 4.627 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.290 10.062 6.028 1.00 0.00 C ATOM 261 CD2 LEU A 18 10.486 10.329 3.855 1.00 0.00 C ATOM 0 H LEU A 18 5.870 9.377 2.890 1.00 0.00 H new ATOM 0 HA LEU A 18 6.554 10.151 5.483 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.050 9.028 3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.047 10.459 2.845 1.00 0.00 H new ATOM 0 HG LEU A 18 9.125 11.729 4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.168 10.454 6.542 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.392 10.336 6.583 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.361 8.976 5.966 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.349 10.713 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.580 9.249 3.740 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.440 10.796 2.871 1.00 0.00 H new ATOM 273 N PRO A 19 6.373 12.791 3.414 1.00 0.00 N ATOM 274 CA PRO A 19 6.282 14.258 3.436 1.00 0.00 C ATOM 275 C PRO A 19 5.026 14.767 4.147 1.00 0.00 C ATOM 276 O PRO A 19 4.912 15.957 4.443 1.00 0.00 O ATOM 277 CB PRO A 19 6.231 14.654 1.954 1.00 0.00 C ATOM 278 CG PRO A 19 6.700 13.456 1.209 1.00 0.00 C ATOM 279 CD PRO A 19 6.289 12.276 2.036 1.00 0.00 C ATOM 0 HA PRO A 19 7.121 14.689 3.982 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.220 14.931 1.656 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.869 15.515 1.755 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.253 13.413 0.216 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.781 13.480 1.071 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.281 11.943 1.791 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.952 11.425 1.882 1.00 0.00 H new ATOM 287 N GLY A 20 4.084 13.870 4.416 1.00 0.00 N ATOM 288 CA GLY A 20 2.871 14.264 5.107 1.00 0.00 C ATOM 289 C GLY A 20 1.629 14.067 4.263 1.00 0.00 C ATOM 290 O GLY A 20 0.528 14.453 4.666 1.00 0.00 O ATOM 0 H GLY A 20 4.138 12.882 4.169 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.777 13.685 6.026 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.946 15.312 5.397 1.00 0.00 H new ATOM 294 N THR A 21 1.801 13.475 3.088 1.00 0.00 N ATOM 295 CA THR A 21 0.678 13.185 2.210 1.00 0.00 C ATOM 296 C THR A 21 -0.223 12.125 2.851 1.00 0.00 C ATOM 297 O THR A 21 0.276 11.143 3.407 1.00 0.00 O ATOM 298 CB THR A 21 1.171 12.699 0.829 1.00 0.00 C ATOM 299 OG1 THR A 21 2.169 13.598 0.328 1.00 0.00 O ATOM 300 CG2 THR A 21 0.025 12.614 -0.172 1.00 0.00 C ATOM 0 H THR A 21 2.708 13.187 2.722 1.00 0.00 H new ATOM 0 HA THR A 21 0.107 14.102 2.065 1.00 0.00 H new ATOM 0 HB THR A 21 1.593 11.702 0.955 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.481 13.286 -0.547 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.406 12.269 -1.133 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.726 11.913 0.193 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.426 13.599 -0.293 1.00 0.00 H new ATOM 308 N PRO A 22 -1.554 12.340 2.820 1.00 0.00 N ATOM 309 CA PRO A 22 -2.531 11.416 3.410 1.00 0.00 C ATOM 310 C PRO A 22 -2.288 9.957 3.018 1.00 0.00 C ATOM 311 O PRO A 22 -2.090 9.641 1.842 1.00 0.00 O ATOM 312 CB PRO A 22 -3.861 11.901 2.836 1.00 0.00 C ATOM 313 CG PRO A 22 -3.658 13.355 2.599 1.00 0.00 C ATOM 314 CD PRO A 22 -2.212 13.519 2.217 1.00 0.00 C ATOM 0 HA PRO A 22 -2.482 11.423 4.499 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.108 11.379 1.911 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.681 11.723 3.531 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.314 13.716 1.806 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.892 13.932 3.494 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.084 13.539 1.135 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.799 14.450 2.605 1.00 0.00 H new ATOM 322 N GLU A 23 -2.325 9.076 4.012 1.00 0.00 N ATOM 323 CA GLU A 23 -2.060 7.656 3.799 1.00 0.00 C ATOM 324 C GLU A 23 -3.031 7.039 2.788 1.00 0.00 C ATOM 325 O GLU A 23 -2.616 6.295 1.902 1.00 0.00 O ATOM 326 CB GLU A 23 -2.085 6.885 5.134 1.00 0.00 C ATOM 327 CG GLU A 23 -2.932 7.515 6.240 1.00 0.00 C ATOM 328 CD GLU A 23 -4.405 7.597 5.905 1.00 0.00 C ATOM 329 OE1 GLU A 23 -5.138 6.633 6.198 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.836 8.629 5.346 1.00 0.00 O ATOM 0 H GLU A 23 -2.537 9.322 4.979 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.059 7.572 3.376 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.456 5.878 4.945 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.062 6.785 5.496 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.808 6.936 7.155 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.558 8.518 6.445 1.00 0.00 H new ATOM 337 N ALA A 24 -4.316 7.369 2.909 1.00 0.00 N ATOM 338 CA ALA A 24 -5.332 6.844 2.001 1.00 0.00 C ATOM 339 C ALA A 24 -5.096 7.328 0.576 1.00 0.00 C ATOM 340 O ALA A 24 -5.318 6.591 -0.388 1.00 0.00 O ATOM 341 CB ALA A 24 -6.722 7.240 2.474 1.00 0.00 C ATOM 0 H ALA A 24 -4.677 7.997 3.627 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.259 5.756 2.004 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.468 6.841 1.786 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.896 6.837 3.472 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.800 8.327 2.503 1.00 0.00 H new ATOM 347 N LEU A 25 -4.638 8.569 0.451 1.00 0.00 N ATOM 348 CA LEU A 25 -4.323 9.149 -0.844 1.00 0.00 C ATOM 349 C LEU A 25 -3.185 8.376 -1.498 1.00 0.00 C ATOM 350 O LEU A 25 -3.288 7.958 -2.650 1.00 0.00 O ATOM 351 CB LEU A 25 -3.937 10.622 -0.667 1.00 0.00 C ATOM 352 CG LEU A 25 -4.300 11.546 -1.830 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.108 13.000 -1.427 1.00 0.00 C ATOM 354 CD2 LEU A 25 -3.469 11.231 -3.068 1.00 0.00 C ATOM 0 H LEU A 25 -4.476 9.195 1.240 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.199 9.088 -1.490 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.417 10.999 0.236 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.861 10.680 -0.503 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.349 11.379 -2.076 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.370 13.647 -2.264 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.750 13.230 -0.576 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.067 13.167 -1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.751 11.905 -3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.411 11.361 -2.839 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.649 10.201 -3.375 1.00 0.00 H new ATOM 366 N CYS A 26 -2.111 8.174 -0.747 1.00 0.00 N ATOM 367 CA CYS A 26 -0.950 7.450 -1.251 1.00 0.00 C ATOM 368 C CYS A 26 -1.312 6.010 -1.592 1.00 0.00 C ATOM 369 O CYS A 26 -0.827 5.465 -2.579 1.00 0.00 O ATOM 370 CB CYS A 26 0.188 7.485 -0.235 1.00 0.00 C ATOM 371 SG CYS A 26 0.762 9.166 0.150 1.00 0.00 S ATOM 0 H CYS A 26 -2.019 8.501 0.215 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.616 7.943 -2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.141 7.002 0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.025 6.902 -0.619 1.00 0.00 H new ATOM 376 N ALA A 27 -2.183 5.412 -0.786 1.00 0.00 N ATOM 377 CA ALA A 27 -2.653 4.051 -1.034 1.00 0.00 C ATOM 378 C ALA A 27 -3.350 3.960 -2.385 1.00 0.00 C ATOM 379 O ALA A 27 -3.121 3.027 -3.151 1.00 0.00 O ATOM 380 CB ALA A 27 -3.591 3.604 0.076 1.00 0.00 C ATOM 0 H ALA A 27 -2.579 5.848 0.047 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.788 3.387 -1.049 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.932 2.588 -0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.064 3.629 1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.450 4.274 0.118 1.00 0.00 H new ATOM 386 N THR A 28 -4.188 4.947 -2.675 1.00 0.00 N ATOM 387 CA THR A 28 -4.905 5.002 -3.939 1.00 0.00 C ATOM 388 C THR A 28 -3.949 5.324 -5.090 1.00 0.00 C ATOM 389 O THR A 28 -4.131 4.860 -6.219 1.00 0.00 O ATOM 390 CB THR A 28 -6.023 6.063 -3.878 1.00 0.00 C ATOM 391 OG1 THR A 28 -6.866 5.814 -2.745 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.866 6.056 -5.146 1.00 0.00 C ATOM 0 H THR A 28 -4.388 5.725 -2.046 1.00 0.00 H new ATOM 0 HA THR A 28 -5.352 4.024 -4.117 1.00 0.00 H new ATOM 0 HB THR A 28 -5.552 7.042 -3.785 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.396 6.073 -1.925 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.644 6.815 -5.070 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.232 6.272 -6.006 1.00 0.00 H new ATOM 0 HG23 THR A 28 -7.326 5.076 -5.271 1.00 0.00 H new ATOM 400 N TYR A 29 -2.919 6.106 -4.789 1.00 0.00 N ATOM 401 CA TYR A 29 -1.945 6.510 -5.793 1.00 0.00 C ATOM 402 C TYR A 29 -1.043 5.338 -6.189 1.00 0.00 C ATOM 403 O TYR A 29 -0.727 5.166 -7.370 1.00 0.00 O ATOM 404 CB TYR A 29 -1.111 7.696 -5.284 1.00 0.00 C ATOM 405 CG TYR A 29 -0.077 8.187 -6.273 1.00 0.00 C ATOM 406 CD1 TYR A 29 -0.459 8.829 -7.443 1.00 0.00 C ATOM 407 CD2 TYR A 29 1.280 8.011 -6.033 1.00 0.00 C ATOM 408 CE1 TYR A 29 0.481 9.282 -8.346 1.00 0.00 C ATOM 409 CE2 TYR A 29 2.227 8.461 -6.931 1.00 0.00 C ATOM 410 CZ TYR A 29 1.824 9.092 -8.086 1.00 0.00 C ATOM 411 OH TYR A 29 2.767 9.541 -8.983 1.00 0.00 O ATOM 0 H TYR A 29 -2.737 6.473 -3.855 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.486 6.827 -6.684 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.781 8.519 -5.035 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.608 7.405 -4.362 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.509 8.976 -7.650 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.599 7.514 -5.129 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.168 9.782 -9.251 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.278 8.319 -6.728 1.00 0.00 H new ATOM 0 HH TYR A 29 3.663 9.329 -8.649 1.00 0.00 H new ATOM 421 N THR A 30 -0.646 4.524 -5.218 1.00 0.00 N ATOM 422 CA THR A 30 0.222 3.386 -5.489 1.00 0.00 C ATOM 423 C THR A 30 -0.582 2.187 -5.982 1.00 0.00 C ATOM 424 O THR A 30 -0.142 1.455 -6.868 1.00 0.00 O ATOM 425 CB THR A 30 1.026 2.983 -4.238 1.00 0.00 C ATOM 426 OG1 THR A 30 0.141 2.828 -3.124 1.00 0.00 O ATOM 427 CG2 THR A 30 2.085 4.025 -3.908 1.00 0.00 C ATOM 0 H THR A 30 -0.911 4.631 -4.239 1.00 0.00 H new ATOM 0 HA THR A 30 0.917 3.694 -6.270 1.00 0.00 H new ATOM 0 HB THR A 30 1.527 2.038 -4.445 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.357 1.999 -2.648 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.637 3.715 -3.021 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.773 4.123 -4.748 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.604 4.985 -3.719 1.00 0.00 H new ATOM 435 N GLY A 31 -1.769 2.009 -5.419 1.00 0.00 N ATOM 436 CA GLY A 31 -2.605 0.884 -5.790 1.00 0.00 C ATOM 437 C GLY A 31 -2.685 -0.145 -4.683 1.00 0.00 C ATOM 438 O GLY A 31 -2.724 -1.349 -4.943 1.00 0.00 O ATOM 0 H GLY A 31 -2.169 2.624 -4.711 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.607 1.239 -6.029 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.208 0.418 -6.692 1.00 0.00 H new ATOM 442 N CYS A 32 -2.708 0.334 -3.450 1.00 0.00 N ATOM 443 CA CYS A 32 -2.781 -0.536 -2.284 1.00 0.00 C ATOM 444 C CYS A 32 -4.233 -0.737 -1.865 1.00 0.00 C ATOM 445 O CYS A 32 -5.064 0.158 -2.032 1.00 0.00 O ATOM 446 CB CYS A 32 -2.002 0.076 -1.113 1.00 0.00 C ATOM 447 SG CYS A 32 -0.243 0.411 -1.450 1.00 0.00 S ATOM 0 H CYS A 32 -2.677 1.329 -3.228 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.342 -1.498 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.485 1.009 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.071 -0.598 -0.259 1.00 0.00 H new ATOM 452 N ILE A 33 -4.544 -1.912 -1.333 1.00 0.00 N ATOM 453 CA ILE A 33 -5.872 -2.161 -0.787 1.00 0.00 C ATOM 454 C ILE A 33 -5.830 -2.138 0.734 1.00 0.00 C ATOM 455 O ILE A 33 -4.890 -2.650 1.351 1.00 0.00 O ATOM 456 CB ILE A 33 -6.476 -3.506 -1.264 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.577 -4.683 -0.871 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.705 -3.483 -2.765 1.00 0.00 C ATOM 459 CD1 ILE A 33 -6.168 -6.037 -1.201 1.00 0.00 C ATOM 0 H ILE A 33 -3.901 -2.701 -1.268 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.515 -1.363 -1.158 1.00 0.00 H new ATOM 0 HB ILE A 33 -7.438 -3.640 -0.770 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.618 -4.582 -1.379 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.377 -4.635 0.199 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -7.129 -4.435 -3.083 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.394 -2.677 -3.016 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.756 -3.320 -3.275 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.475 -6.821 -0.894 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.113 -6.160 -0.672 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.342 -6.106 -2.275 1.00 0.00 H new ATOM 471 N ILE A 34 -6.834 -1.518 1.332 1.00 0.00 N ATOM 472 CA ILE A 34 -6.939 -1.466 2.779 1.00 0.00 C ATOM 473 C ILE A 34 -7.866 -2.568 3.260 1.00 0.00 C ATOM 474 O ILE A 34 -9.062 -2.563 2.972 1.00 0.00 O ATOM 475 CB ILE A 34 -7.454 -0.097 3.270 1.00 0.00 C ATOM 476 CG1 ILE A 34 -6.549 1.019 2.744 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.518 -0.064 4.793 1.00 0.00 C ATOM 478 CD1 ILE A 34 -7.051 2.414 3.057 1.00 0.00 C ATOM 0 H ILE A 34 -7.588 -1.043 0.836 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.941 -1.610 3.193 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.462 0.059 2.886 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.553 0.897 3.170 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.448 0.913 1.664 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.883 0.909 5.121 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.194 -0.843 5.146 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.522 -0.235 5.203 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.356 3.150 2.652 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.034 2.556 2.607 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.125 2.540 4.137 1.00 0.00 H new ATOM 490 N ILE A 35 -7.306 -3.517 3.980 1.00 0.00 N ATOM 491 CA ILE A 35 -8.058 -4.665 4.443 1.00 0.00 C ATOM 492 C ILE A 35 -8.203 -4.644 5.961 1.00 0.00 C ATOM 493 O ILE A 35 -7.216 -4.534 6.692 1.00 0.00 O ATOM 494 CB ILE A 35 -7.411 -5.992 3.971 1.00 0.00 C ATOM 495 CG1 ILE A 35 -8.013 -7.193 4.696 1.00 0.00 C ATOM 496 CG2 ILE A 35 -5.899 -5.958 4.149 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.586 -8.524 4.123 1.00 0.00 C ATOM 0 H ILE A 35 -6.325 -3.516 4.259 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.054 -4.606 4.004 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.626 -6.101 2.908 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.728 -7.152 5.747 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -9.100 -7.122 4.657 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.471 -6.902 3.810 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.482 -5.139 3.563 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.660 -5.809 5.202 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.053 -9.330 4.689 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.895 -8.587 3.080 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.502 -8.617 4.187 1.00 0.00 H new ATOM 509 N PRO A 36 -9.450 -4.708 6.449 1.00 0.00 N ATOM 510 CA PRO A 36 -9.747 -4.755 7.882 1.00 0.00 C ATOM 511 C PRO A 36 -9.338 -6.082 8.514 1.00 0.00 C ATOM 512 O PRO A 36 -9.265 -6.198 9.738 1.00 0.00 O ATOM 513 CB PRO A 36 -11.273 -4.596 7.949 1.00 0.00 C ATOM 514 CG PRO A 36 -11.690 -4.143 6.590 1.00 0.00 C ATOM 515 CD PRO A 36 -10.677 -4.703 5.640 1.00 0.00 C ATOM 0 HA PRO A 36 -9.200 -3.986 8.427 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.754 -5.538 8.213 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.558 -3.869 8.709 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.691 -4.501 6.349 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.719 -3.055 6.533 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.946 -5.705 5.304 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.572 -4.085 4.748 1.00 0.00 H new ATOM 523 N GLY A 37 -9.075 -7.073 7.672 1.00 0.00 N ATOM 524 CA GLY A 37 -8.698 -8.387 8.160 1.00 0.00 C ATOM 525 C GLY A 37 -7.224 -8.673 7.950 1.00 0.00 C ATOM 526 O GLY A 37 -6.451 -7.773 7.615 1.00 0.00 O ATOM 0 H GLY A 37 -9.116 -6.990 6.656 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.933 -8.460 9.222 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.290 -9.146 7.650 1.00 0.00 H new ATOM 530 N ALA A 38 -6.832 -9.926 8.143 1.00 0.00 N ATOM 531 CA ALA A 38 -5.443 -10.328 7.966 1.00 0.00 C ATOM 532 C ALA A 38 -5.300 -11.367 6.857 1.00 0.00 C ATOM 533 O ALA A 38 -4.200 -11.850 6.584 1.00 0.00 O ATOM 534 CB ALA A 38 -4.885 -10.867 9.273 1.00 0.00 C ATOM 0 H ALA A 38 -7.457 -10.682 8.422 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.872 -9.448 7.671 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.846 -11.165 9.130 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.938 -10.093 10.038 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.470 -11.731 9.590 1.00 0.00 H new ATOM 540 N THR A 39 -6.411 -11.711 6.218 1.00 0.00 N ATOM 541 CA THR A 39 -6.393 -12.679 5.131 1.00 0.00 C ATOM 542 C THR A 39 -5.902 -12.026 3.842 1.00 0.00 C ATOM 543 O THR A 39 -6.665 -11.356 3.149 1.00 0.00 O ATOM 544 CB THR A 39 -7.792 -13.271 4.886 1.00 0.00 C ATOM 545 OG1 THR A 39 -8.626 -13.058 6.033 1.00 0.00 O ATOM 546 CG2 THR A 39 -7.703 -14.760 4.596 1.00 0.00 C ATOM 0 H THR A 39 -7.334 -11.334 6.434 1.00 0.00 H new ATOM 0 HA THR A 39 -5.714 -13.481 5.422 1.00 0.00 H new ATOM 0 HB THR A 39 -8.226 -12.769 4.022 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.514 -13.437 5.866 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.703 -15.158 4.426 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.092 -14.922 3.708 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.249 -15.270 5.446 1.00 0.00 H new ATOM 554 N CYS A 40 -4.630 -12.204 3.535 1.00 0.00 N ATOM 555 CA CYS A 40 -4.050 -11.599 2.345 1.00 0.00 C ATOM 556 C CYS A 40 -3.199 -12.626 1.604 1.00 0.00 C ATOM 557 O CYS A 40 -2.394 -13.328 2.220 1.00 0.00 O ATOM 558 CB CYS A 40 -3.216 -10.374 2.736 1.00 0.00 C ATOM 559 SG CYS A 40 -2.786 -9.278 1.343 1.00 0.00 S ATOM 0 H CYS A 40 -3.979 -12.760 4.089 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.848 -11.271 1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.766 -9.797 3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.296 -10.713 3.213 1.00 0.00 H new ATOM 564 N PRO A 41 -3.385 -12.730 0.273 1.00 0.00 N ATOM 565 CA PRO A 41 -2.697 -13.723 -0.566 1.00 0.00 C ATOM 566 C PRO A 41 -1.186 -13.744 -0.349 1.00 0.00 C ATOM 567 O PRO A 41 -0.556 -12.693 -0.202 1.00 0.00 O ATOM 568 CB PRO A 41 -3.015 -13.264 -1.990 1.00 0.00 C ATOM 569 CG PRO A 41 -4.304 -12.534 -1.875 1.00 0.00 C ATOM 570 CD PRO A 41 -4.295 -11.879 -0.521 1.00 0.00 C ATOM 0 HA PRO A 41 -3.028 -14.736 -0.336 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.229 -12.619 -2.382 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.100 -14.112 -2.669 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.403 -11.791 -2.666 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.148 -13.217 -1.972 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.936 -10.851 -0.576 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.294 -11.845 -0.086 1.00 0.00 H new ATOM 578 N GLY A 42 -0.611 -14.944 -0.365 1.00 0.00 N ATOM 579 CA GLY A 42 0.817 -15.111 -0.132 1.00 0.00 C ATOM 580 C GLY A 42 1.658 -14.702 -1.328 1.00 0.00 C ATOM 581 O GLY A 42 2.521 -15.453 -1.789 1.00 0.00 O ATOM 0 H GLY A 42 -1.114 -15.814 -0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.111 -14.518 0.734 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.022 -16.154 0.111 1.00 0.00 H new ATOM 585 N ASP A 43 1.397 -13.504 -1.810 1.00 0.00 N ATOM 586 CA ASP A 43 2.071 -12.936 -2.965 1.00 0.00 C ATOM 587 C ASP A 43 1.667 -11.477 -3.079 1.00 0.00 C ATOM 588 O ASP A 43 2.469 -10.619 -3.443 1.00 0.00 O ATOM 589 CB ASP A 43 1.700 -13.682 -4.259 1.00 0.00 C ATOM 590 CG ASP A 43 0.248 -13.485 -4.656 1.00 0.00 C ATOM 591 OD1 ASP A 43 -0.625 -14.156 -4.071 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.025 -12.645 -5.542 1.00 0.00 O ATOM 0 H ASP A 43 0.697 -12.884 -1.403 1.00 0.00 H new ATOM 0 HA ASP A 43 3.149 -13.031 -2.831 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.343 -13.337 -5.069 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.895 -14.746 -4.128 1.00 0.00 H new ATOM 597 N TYR A 44 0.415 -11.207 -2.735 1.00 0.00 N ATOM 598 CA TYR A 44 -0.129 -9.862 -2.792 1.00 0.00 C ATOM 599 C TYR A 44 0.039 -9.167 -1.440 1.00 0.00 C ATOM 600 O TYR A 44 -0.160 -7.961 -1.317 1.00 0.00 O ATOM 601 CB TYR A 44 -1.607 -9.930 -3.179 1.00 0.00 C ATOM 602 CG TYR A 44 -2.168 -8.631 -3.706 1.00 0.00 C ATOM 603 CD1 TYR A 44 -2.049 -8.304 -5.050 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.824 -7.738 -2.869 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.560 -7.123 -5.542 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.341 -6.555 -3.357 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.206 -6.253 -4.692 1.00 0.00 C ATOM 608 OH TYR A 44 -3.725 -5.083 -5.188 1.00 0.00 O ATOM 0 H TYR A 44 -0.247 -11.912 -2.411 1.00 0.00 H new ATOM 0 HA TYR A 44 0.410 -9.284 -3.542 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.738 -10.703 -3.936 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.186 -10.236 -2.308 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.548 -8.986 -5.721 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.931 -7.973 -1.820 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.455 -6.881 -6.589 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.849 -5.870 -2.694 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.150 -4.580 -4.462 1.00 0.00 H new ATOM 618 N ALA A 45 0.405 -9.946 -0.429 1.00 0.00 N ATOM 619 CA ALA A 45 0.612 -9.412 0.907 1.00 0.00 C ATOM 620 C ALA A 45 1.953 -8.700 0.999 1.00 0.00 C ATOM 621 O ALA A 45 2.978 -9.310 1.321 1.00 0.00 O ATOM 622 CB ALA A 45 0.519 -10.515 1.951 1.00 0.00 C ATOM 0 H ALA A 45 0.564 -10.950 -0.512 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.176 -8.686 1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.677 -10.091 2.943 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.468 -10.976 1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.281 -11.269 1.753 1.00 0.00 H new ATOM 628 N ASN A 46 1.937 -7.423 0.663 1.00 0.00 N ATOM 629 CA ASN A 46 3.099 -6.562 0.800 1.00 0.00 C ATOM 630 C ASN A 46 2.631 -5.116 0.731 1.00 0.00 C ATOM 631 O ASN A 46 3.387 -4.245 0.266 1.00 0.00 O ATOM 632 CB ASN A 46 4.134 -6.843 -0.291 1.00 0.00 C ATOM 633 CG ASN A 46 5.535 -6.429 0.126 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.328 -7.243 0.607 1.00 0.00 O ATOM 635 ND2 ASN A 46 5.836 -5.154 -0.018 1.00 0.00 N ATOM 636 OXT ASN A 46 1.481 -4.858 1.144 1.00 0.00 O ATOM 0 H ASN A 46 1.115 -6.951 0.286 1.00 0.00 H new ATOM 0 HA ASN A 46 3.583 -6.757 1.757 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.127 -7.906 -0.530 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.855 -6.310 -1.200 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.751 -4.810 0.273 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.154 -4.511 -0.420 1.00 0.00 H new