USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 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 2 THR OG1 : rot 180:sc= -0.287 USER MOD Single : A 6 SER OG : rot -160:sc= -4! USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -5.01! C(o=-5!,f=-3.7!) USER MOD Single : A 14 ASN : amide:sc= -0.174 K(o=-0.17,f=-1.2!) USER MOD Single : A 21 THR OG1 : rot 141:sc= 0.897 USER MOD Single : A 28 THR OG1 : rot 97:sc= 0.178 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -108:sc= -1.24! USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.52 K(o=-1.5,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.066 -2.738 5.019 1.00 0.00 N ATOM 2 C THR A 1 -5.256 -3.399 3.460 1.00 0.00 C ATOM 3 O THR A 1 -5.750 -2.945 2.448 1.00 0.00 O ATOM 4 CB THR A 1 -7.022 -5.007 4.253 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.783 -5.415 5.382 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.161 -6.173 3.768 1.00 0.00 C ATOM 16 N THR A 2 -3.963 -3.534 3.582 1.00 0.00 N ATOM 17 CA THR A 2 -3.063 -3.130 2.464 1.00 0.00 C ATOM 18 C THR A 2 -2.407 -4.363 1.838 1.00 0.00 C ATOM 19 O THR A 2 -2.243 -5.382 2.478 1.00 0.00 O ATOM 20 CB THR A 2 -2.007 -2.233 3.114 1.00 0.00 C ATOM 21 OG1 THR A 2 -2.644 -1.115 3.717 1.00 0.00 O ATOM 22 CG2 THR A 2 -1.021 -1.751 2.050 1.00 0.00 C ATOM 0 H THR A 2 -3.492 -3.906 4.406 1.00 0.00 H new ATOM 0 HA THR A 2 -3.600 -2.618 1.665 1.00 0.00 H new ATOM 0 HB THR A 2 -1.468 -2.797 3.875 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.969 -0.540 4.135 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.269 -1.112 2.513 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.533 -2.610 1.590 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.557 -1.186 1.287 1.00 0.00 H new ATOM 30 N CYS A 3 -2.030 -4.277 0.592 1.00 0.00 N ATOM 31 CA CYS A 3 -1.384 -5.445 -0.071 1.00 0.00 C ATOM 32 C CYS A 3 -0.315 -4.966 -1.058 1.00 0.00 C ATOM 33 O CYS A 3 -0.572 -4.794 -2.233 1.00 0.00 O ATOM 34 CB CYS A 3 -2.517 -6.161 -0.808 1.00 0.00 C ATOM 35 SG CYS A 3 -3.310 -7.348 0.308 1.00 0.00 S ATOM 0 H CYS A 3 -2.141 -3.450 0.005 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.886 -6.102 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.249 -5.436 -1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.126 -6.676 -1.685 1.00 0.00 H new ATOM 40 N CYS A 4 0.884 -4.751 -0.587 1.00 0.00 N ATOM 41 CA CYS A 4 1.975 -4.284 -1.492 1.00 0.00 C ATOM 42 C CYS A 4 2.998 -5.402 -1.695 1.00 0.00 C ATOM 43 O CYS A 4 3.432 -6.021 -0.743 1.00 0.00 O ATOM 44 CB CYS A 4 2.616 -3.105 -0.759 1.00 0.00 C ATOM 45 SG CYS A 4 1.331 -1.940 -0.243 1.00 0.00 S ATOM 0 H CYS A 4 1.156 -4.879 0.388 1.00 0.00 H new ATOM 0 HA CYS A 4 1.605 -4.002 -2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.168 -3.461 0.110 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.334 -2.606 -1.410 1.00 0.00 H new ATOM 50 N PRO A 5 3.355 -5.624 -2.931 1.00 0.00 N ATOM 51 CA PRO A 5 4.345 -6.678 -3.259 1.00 0.00 C ATOM 52 C PRO A 5 5.766 -6.213 -2.915 1.00 0.00 C ATOM 53 O PRO A 5 6.677 -6.345 -3.707 1.00 0.00 O ATOM 54 CB PRO A 5 4.189 -6.856 -4.765 1.00 0.00 C ATOM 55 CG PRO A 5 3.644 -5.554 -5.260 1.00 0.00 C ATOM 56 CD PRO A 5 2.874 -4.924 -4.126 1.00 0.00 C ATOM 0 HA PRO A 5 4.184 -7.601 -2.701 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.145 -7.087 -5.235 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.513 -7.679 -4.996 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.452 -4.899 -5.585 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.996 -5.713 -6.122 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.064 -3.852 -4.063 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.799 -5.050 -4.256 1.00 0.00 H new ATOM 64 N SER A 6 5.964 -5.670 -1.744 1.00 0.00 N ATOM 65 CA SER A 6 7.324 -5.200 -1.357 1.00 0.00 C ATOM 66 C SER A 6 7.286 -4.596 0.047 1.00 0.00 C ATOM 67 O SER A 6 6.561 -3.656 0.308 1.00 0.00 O ATOM 68 CB SER A 6 7.695 -4.135 -2.390 1.00 0.00 C ATOM 69 OG SER A 6 6.539 -3.777 -3.138 1.00 0.00 O ATOM 0 H SER A 6 5.241 -5.532 -1.038 1.00 0.00 H new ATOM 0 HA SER A 6 8.051 -6.012 -1.339 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.105 -3.257 -1.891 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.470 -4.514 -3.057 1.00 0.00 H new ATOM 0 HG SER A 6 6.812 -3.356 -3.980 1.00 0.00 H new ATOM 75 N ILE A 7 8.054 -5.130 0.954 1.00 0.00 N ATOM 76 CA ILE A 7 8.054 -4.586 2.341 1.00 0.00 C ATOM 77 C ILE A 7 8.123 -3.058 2.304 1.00 0.00 C ATOM 78 O ILE A 7 7.576 -2.380 3.152 1.00 0.00 O ATOM 79 CB ILE A 7 9.309 -5.165 2.995 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.194 -6.689 3.053 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.445 -4.611 4.413 1.00 0.00 C ATOM 82 CD1 ILE A 7 7.935 -7.076 3.829 1.00 0.00 C ATOM 0 H ILE A 7 8.681 -5.919 0.796 1.00 0.00 H new ATOM 0 HA ILE A 7 7.151 -4.852 2.891 1.00 0.00 H new ATOM 0 HB ILE A 7 10.186 -4.888 2.410 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.153 -7.100 2.044 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.075 -7.113 3.534 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.339 -5.023 4.880 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.524 -3.525 4.373 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.569 -4.890 4.998 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.853 -8.162 3.871 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.995 -6.678 4.842 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.058 -6.665 3.329 1.00 0.00 H new ATOM 94 N VAL A 8 8.787 -2.512 1.323 1.00 0.00 N ATOM 95 CA VAL A 8 8.886 -1.027 1.229 1.00 0.00 C ATOM 96 C VAL A 8 7.596 -0.454 0.637 1.00 0.00 C ATOM 97 O VAL A 8 6.997 0.450 1.184 1.00 0.00 O ATOM 98 CB VAL A 8 10.067 -0.764 0.294 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.353 0.739 0.248 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.303 -1.503 0.814 1.00 0.00 C ATOM 0 H VAL A 8 9.264 -3.028 0.584 1.00 0.00 H new ATOM 0 HA VAL A 8 9.028 -0.559 2.203 1.00 0.00 H new ATOM 0 HB VAL A 8 9.826 -1.120 -0.708 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.195 0.929 -0.418 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.473 1.266 -0.120 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.596 1.094 1.250 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.146 -1.316 0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.546 -1.147 1.815 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.099 -2.573 0.849 1.00 0.00 H new ATOM 110 N ALA A 9 7.159 -0.977 -0.477 1.00 0.00 N ATOM 111 CA ALA A 9 5.906 -0.463 -1.100 1.00 0.00 C ATOM 112 C ALA A 9 4.816 -0.318 -0.035 1.00 0.00 C ATOM 113 O ALA A 9 3.961 0.541 -0.120 1.00 0.00 O ATOM 114 CB ALA A 9 5.509 -1.523 -2.127 1.00 0.00 C ATOM 0 H ALA A 9 7.615 -1.737 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 9 6.042 0.516 -1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.592 -1.217 -2.630 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.306 -1.634 -2.862 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.345 -2.475 -1.622 1.00 0.00 H new ATOM 120 N ARG A 10 4.844 -1.153 0.966 1.00 0.00 N ATOM 121 CA ARG A 10 3.817 -1.072 2.036 1.00 0.00 C ATOM 122 C ARG A 10 4.146 0.092 2.980 1.00 0.00 C ATOM 123 O ARG A 10 3.280 0.841 3.387 1.00 0.00 O ATOM 124 CB ARG A 10 3.904 -2.446 2.728 1.00 0.00 C ATOM 125 CG ARG A 10 4.137 -2.313 4.239 1.00 0.00 C ATOM 126 CD ARG A 10 4.625 -3.652 4.789 1.00 0.00 C ATOM 127 NE ARG A 10 3.404 -4.502 4.856 1.00 0.00 N ATOM 128 CZ ARG A 10 2.711 -4.563 5.960 1.00 0.00 C ATOM 129 NH1 ARG A 10 3.264 -5.015 7.053 1.00 0.00 N ATOM 130 NH2 ARG A 10 1.466 -4.173 5.972 1.00 0.00 N ATOM 0 H ARG A 10 5.538 -1.891 1.087 1.00 0.00 H new ATOM 0 HA ARG A 10 2.807 -0.875 1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.983 -3.001 2.550 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.715 -3.025 2.285 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.872 -1.534 4.439 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.214 -2.016 4.737 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.380 -4.095 4.140 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.080 -3.534 5.773 1.00 0.00 H new ATOM 0 HE ARG A 10 3.109 -5.037 4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.237 -5.320 7.044 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.723 -5.063 7.916 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.034 -3.820 5.118 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.925 -4.221 6.835 1.00 0.00 H new ATOM 144 N SER A 11 5.393 0.244 3.327 1.00 0.00 N ATOM 145 CA SER A 11 5.785 1.356 4.241 1.00 0.00 C ATOM 146 C SER A 11 5.512 2.707 3.577 1.00 0.00 C ATOM 147 O SER A 11 4.839 3.555 4.127 1.00 0.00 O ATOM 148 CB SER A 11 7.284 1.167 4.475 1.00 0.00 C ATOM 149 OG SER A 11 7.483 0.431 5.674 1.00 0.00 O ATOM 0 H SER A 11 6.160 -0.354 3.018 1.00 0.00 H new ATOM 0 HA SER A 11 5.222 1.341 5.174 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.732 0.640 3.633 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.778 2.136 4.543 1.00 0.00 H new ATOM 0 HG SER A 11 8.443 0.307 5.826 1.00 0.00 H new ATOM 155 N ASN A 12 6.030 2.914 2.396 1.00 0.00 N ATOM 156 CA ASN A 12 5.799 4.211 1.696 1.00 0.00 C ATOM 157 C ASN A 12 4.305 4.546 1.680 1.00 0.00 C ATOM 158 O ASN A 12 3.900 5.634 2.041 1.00 0.00 O ATOM 159 CB ASN A 12 6.315 3.986 0.275 1.00 0.00 C ATOM 160 CG ASN A 12 7.758 3.483 0.328 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.435 3.649 1.323 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.261 2.871 -0.708 1.00 0.00 N ATOM 0 H ASN A 12 6.603 2.242 1.886 1.00 0.00 H new ATOM 0 HA ASN A 12 6.303 5.043 2.187 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.685 3.261 -0.241 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.263 4.915 -0.293 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.223 2.532 -0.683 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.693 2.732 -1.543 1.00 0.00 H new ATOM 169 N PHE A 13 3.484 3.621 1.263 1.00 0.00 N ATOM 170 CA PHE A 13 2.017 3.887 1.222 1.00 0.00 C ATOM 171 C PHE A 13 1.539 4.431 2.572 1.00 0.00 C ATOM 172 O PHE A 13 0.691 5.297 2.637 1.00 0.00 O ATOM 173 CB PHE A 13 1.377 2.528 0.929 1.00 0.00 C ATOM 174 CG PHE A 13 -0.098 2.577 1.259 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.765 1.412 1.655 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.796 3.789 1.172 1.00 0.00 C ATOM 177 CE1 PHE A 13 -2.130 1.458 1.965 1.00 0.00 C ATOM 178 CE2 PHE A 13 -2.160 3.834 1.482 1.00 0.00 C ATOM 179 CZ PHE A 13 -2.827 2.668 1.878 1.00 0.00 C ATOM 0 H PHE A 13 3.765 2.692 0.949 1.00 0.00 H new ATOM 0 HA PHE A 13 1.752 4.631 0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.516 2.268 -0.120 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.865 1.751 1.517 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.227 0.478 1.721 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.282 4.688 0.866 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.645 0.559 2.271 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.698 4.768 1.416 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.880 2.703 2.116 1.00 0.00 H new ATOM 189 N ASN A 14 2.080 3.931 3.647 1.00 0.00 N ATOM 190 CA ASN A 14 1.659 4.425 4.989 1.00 0.00 C ATOM 191 C ASN A 14 2.300 5.785 5.255 1.00 0.00 C ATOM 192 O ASN A 14 1.904 6.513 6.144 1.00 0.00 O ATOM 193 CB ASN A 14 2.178 3.377 5.975 1.00 0.00 C ATOM 194 CG ASN A 14 1.048 2.413 6.340 1.00 0.00 C ATOM 195 OD1 ASN A 14 -0.088 2.816 6.485 1.00 0.00 O ATOM 196 ND2 ASN A 14 1.315 1.144 6.495 1.00 0.00 N ATOM 0 H ASN A 14 2.794 3.203 3.656 1.00 0.00 H new ATOM 0 HA ASN A 14 0.580 4.555 5.073 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.010 2.828 5.534 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.558 3.864 6.873 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.569 0.492 6.738 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.269 0.805 6.373 1.00 0.00 H new ATOM 203 N VAL A 15 3.289 6.128 4.481 1.00 0.00 N ATOM 204 CA VAL A 15 3.972 7.434 4.664 1.00 0.00 C ATOM 205 C VAL A 15 3.343 8.482 3.737 1.00 0.00 C ATOM 206 O VAL A 15 3.422 9.670 3.978 1.00 0.00 O ATOM 207 CB VAL A 15 5.437 7.135 4.297 1.00 0.00 C ATOM 208 CG1 VAL A 15 5.936 8.056 3.176 1.00 0.00 C ATOM 209 CG2 VAL A 15 6.307 7.333 5.533 1.00 0.00 C ATOM 0 H VAL A 15 3.656 5.553 3.723 1.00 0.00 H new ATOM 0 HA VAL A 15 3.887 7.841 5.671 1.00 0.00 H new ATOM 0 HB VAL A 15 5.499 6.106 3.942 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.974 7.817 2.943 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.322 7.912 2.287 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.867 9.094 3.501 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.347 7.123 5.283 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.217 8.362 5.880 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.979 6.655 6.321 1.00 0.00 H new ATOM 219 N CYS A 16 2.728 8.044 2.675 1.00 0.00 N ATOM 220 CA CYS A 16 2.101 9.004 1.723 1.00 0.00 C ATOM 221 C CYS A 16 0.652 9.298 2.136 1.00 0.00 C ATOM 222 O CYS A 16 0.071 10.284 1.728 1.00 0.00 O ATOM 223 CB CYS A 16 2.167 8.290 0.369 1.00 0.00 C ATOM 224 SG CYS A 16 0.945 8.991 -0.766 1.00 0.00 S ATOM 0 H CYS A 16 2.632 7.060 2.424 1.00 0.00 H new ATOM 0 HA CYS A 16 2.606 9.970 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.166 8.389 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.981 7.224 0.502 1.00 0.00 H new ATOM 229 N ARG A 17 0.069 8.457 2.946 1.00 0.00 N ATOM 230 CA ARG A 17 -1.332 8.694 3.390 1.00 0.00 C ATOM 231 C ARG A 17 -1.326 9.517 4.680 1.00 0.00 C ATOM 232 O ARG A 17 -2.356 9.925 5.177 1.00 0.00 O ATOM 233 CB ARG A 17 -1.906 7.300 3.642 1.00 0.00 C ATOM 234 CG ARG A 17 -3.299 7.425 4.258 1.00 0.00 C ATOM 235 CD ARG A 17 -4.215 6.354 3.662 1.00 0.00 C ATOM 236 NE ARG A 17 -5.540 6.583 4.303 1.00 0.00 N ATOM 237 CZ ARG A 17 -6.622 6.106 3.752 1.00 0.00 C ATOM 238 NH1 ARG A 17 -6.552 5.059 2.978 1.00 0.00 N ATOM 239 NH2 ARG A 17 -7.774 6.677 3.973 1.00 0.00 N ATOM 0 H ARG A 17 0.505 7.614 3.320 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.921 9.245 2.657 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.959 6.743 2.707 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.251 6.741 4.310 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.242 7.309 5.340 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.707 8.417 4.064 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.279 6.448 2.578 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.841 5.352 3.874 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.601 7.113 5.173 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.651 4.613 2.803 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.398 4.686 2.547 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.829 7.497 4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.619 6.303 3.542 1.00 0.00 H new ATOM 253 N LEU A 18 -0.164 9.764 5.221 1.00 0.00 N ATOM 254 CA LEU A 18 -0.063 10.557 6.467 1.00 0.00 C ATOM 255 C LEU A 18 -0.545 11.998 6.243 1.00 0.00 C ATOM 256 O LEU A 18 -1.237 12.546 7.077 1.00 0.00 O ATOM 257 CB LEU A 18 1.425 10.529 6.799 1.00 0.00 C ATOM 258 CG LEU A 18 1.631 9.885 8.169 1.00 0.00 C ATOM 259 CD1 LEU A 18 3.069 10.116 8.632 1.00 0.00 C ATOM 260 CD2 LEU A 18 0.666 10.511 9.180 1.00 0.00 C ATOM 0 H LEU A 18 0.728 9.443 4.843 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.682 10.156 7.270 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.968 9.969 6.037 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.828 11.542 6.798 1.00 0.00 H new ATOM 0 HG LEU A 18 1.439 8.814 8.097 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.215 9.656 9.609 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.758 9.670 7.915 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.261 11.187 8.702 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.814 10.051 10.157 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.857 11.582 9.251 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.361 10.346 8.853 1.00 0.00 H new ATOM 272 N PRO A 19 -0.162 12.575 5.128 1.00 0.00 N ATOM 273 CA PRO A 19 -0.573 13.967 4.828 1.00 0.00 C ATOM 274 C PRO A 19 -2.048 14.018 4.426 1.00 0.00 C ATOM 275 O PRO A 19 -2.715 15.017 4.609 1.00 0.00 O ATOM 276 CB PRO A 19 0.332 14.370 3.667 1.00 0.00 C ATOM 277 CG PRO A 19 0.722 13.087 3.009 1.00 0.00 C ATOM 278 CD PRO A 19 0.670 12.005 4.058 1.00 0.00 C ATOM 0 HA PRO A 19 -0.475 14.636 5.683 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.190 15.027 2.971 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.208 14.913 4.021 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.045 12.857 2.187 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.723 13.162 2.585 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.235 11.088 3.662 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.667 11.754 4.420 1.00 0.00 H new ATOM 286 N GLY A 20 -2.568 12.947 3.892 1.00 0.00 N ATOM 287 CA GLY A 20 -4.005 12.941 3.493 1.00 0.00 C ATOM 288 C GLY A 20 -4.160 12.371 2.081 1.00 0.00 C ATOM 289 O GLY A 20 -5.215 12.456 1.485 1.00 0.00 O ATOM 0 H GLY A 20 -2.063 12.079 3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.583 12.345 4.199 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.404 13.955 3.530 1.00 0.00 H new ATOM 293 N THR A 21 -3.125 11.791 1.537 1.00 0.00 N ATOM 294 CA THR A 21 -3.222 11.227 0.184 1.00 0.00 C ATOM 295 C THR A 21 -4.100 9.988 0.190 1.00 0.00 C ATOM 296 O THR A 21 -4.066 9.195 1.111 1.00 0.00 O ATOM 297 CB THR A 21 -1.807 10.816 -0.190 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.900 11.858 0.139 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.749 10.528 -1.691 1.00 0.00 C ATOM 0 H THR A 21 -2.214 11.689 1.985 1.00 0.00 H new ATOM 0 HA THR A 21 -3.651 11.947 -0.512 1.00 0.00 H new ATOM 0 HB THR A 21 -1.528 9.919 0.364 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.075 11.472 0.501 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.736 10.233 -1.966 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.441 9.721 -1.934 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.028 11.424 -2.245 1.00 0.00 H new ATOM 307 N PRO A 22 -4.820 9.851 -0.865 1.00 0.00 N ATOM 308 CA PRO A 22 -5.691 8.685 -1.040 1.00 0.00 C ATOM 309 C PRO A 22 -4.835 7.475 -1.388 1.00 0.00 C ATOM 310 O PRO A 22 -4.117 7.470 -2.368 1.00 0.00 O ATOM 311 CB PRO A 22 -6.592 9.077 -2.200 1.00 0.00 C ATOM 312 CG PRO A 22 -5.821 10.110 -2.963 1.00 0.00 C ATOM 313 CD PRO A 22 -4.888 10.778 -1.983 1.00 0.00 C ATOM 0 HA PRO A 22 -6.265 8.422 -0.152 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.824 8.216 -2.827 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.541 9.477 -1.844 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.260 9.650 -3.777 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.494 10.840 -3.413 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.904 10.946 -2.421 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.268 11.751 -1.671 1.00 0.00 H new ATOM 321 N GLU A 23 -4.897 6.469 -0.567 1.00 0.00 N ATOM 322 CA GLU A 23 -4.092 5.227 -0.795 1.00 0.00 C ATOM 323 C GLU A 23 -3.911 4.944 -2.291 1.00 0.00 C ATOM 324 O GLU A 23 -2.924 4.369 -2.703 1.00 0.00 O ATOM 325 CB GLU A 23 -4.889 4.096 -0.131 1.00 0.00 C ATOM 326 CG GLU A 23 -6.391 4.263 -0.400 1.00 0.00 C ATOM 327 CD GLU A 23 -6.699 3.938 -1.862 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.094 3.018 -2.385 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.535 4.617 -2.436 1.00 0.00 O ATOM 0 H GLU A 23 -5.480 6.449 0.269 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.090 5.325 -0.378 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.551 3.133 -0.513 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.704 4.096 0.943 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.962 3.605 0.256 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.698 5.284 -0.173 1.00 0.00 H new ATOM 336 N ALA A 24 -4.843 5.347 -3.112 1.00 0.00 N ATOM 337 CA ALA A 24 -4.695 5.101 -4.572 1.00 0.00 C ATOM 338 C ALA A 24 -3.447 5.820 -5.084 1.00 0.00 C ATOM 339 O ALA A 24 -2.696 5.296 -5.884 1.00 0.00 O ATOM 340 CB ALA A 24 -5.956 5.688 -5.207 1.00 0.00 C ATOM 0 H ALA A 24 -5.696 5.833 -2.835 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.583 4.044 -4.812 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.920 5.545 -6.287 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.835 5.185 -4.803 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.013 6.753 -4.984 1.00 0.00 H new ATOM 346 N LEU A 25 -3.214 7.018 -4.617 1.00 0.00 N ATOM 347 CA LEU A 25 -2.013 7.769 -5.066 1.00 0.00 C ATOM 348 C LEU A 25 -0.757 7.176 -4.424 1.00 0.00 C ATOM 349 O LEU A 25 0.290 7.093 -5.038 1.00 0.00 O ATOM 350 CB LEU A 25 -2.249 9.198 -4.578 1.00 0.00 C ATOM 351 CG LEU A 25 -2.066 10.172 -5.743 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.392 10.877 -6.029 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.005 11.211 -5.375 1.00 0.00 C ATOM 0 H LEU A 25 -3.805 7.506 -3.944 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.866 7.725 -6.145 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.254 9.292 -4.166 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.552 9.439 -3.775 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.747 9.624 -6.630 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.263 11.572 -6.859 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.149 10.137 -6.289 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.711 11.426 -5.143 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.873 11.906 -6.204 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.325 11.760 -4.489 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.060 10.709 -5.169 1.00 0.00 H new ATOM 365 N CYS A 26 -0.853 6.758 -3.190 1.00 0.00 N ATOM 366 CA CYS A 26 0.334 6.168 -2.510 1.00 0.00 C ATOM 367 C CYS A 26 0.585 4.751 -3.028 1.00 0.00 C ATOM 368 O CYS A 26 1.674 4.224 -2.918 1.00 0.00 O ATOM 369 CB CYS A 26 -0.022 6.153 -1.023 1.00 0.00 C ATOM 370 SG CYS A 26 -0.655 7.779 -0.551 1.00 0.00 S ATOM 0 H CYS A 26 -1.701 6.800 -2.625 1.00 0.00 H new ATOM 0 HA CYS A 26 1.245 6.737 -2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.770 5.386 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.857 5.904 -0.428 1.00 0.00 H new ATOM 375 N ALA A 27 -0.409 4.139 -3.615 1.00 0.00 N ATOM 376 CA ALA A 27 -0.212 2.766 -4.160 1.00 0.00 C ATOM 377 C ALA A 27 0.118 2.850 -5.642 1.00 0.00 C ATOM 378 O ALA A 27 0.459 1.875 -6.284 1.00 0.00 O ATOM 379 CB ALA A 27 -1.537 2.038 -3.932 1.00 0.00 C ATOM 0 H ALA A 27 -1.343 4.528 -3.740 1.00 0.00 H new ATOM 0 HA ALA A 27 0.611 2.239 -3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.462 1.019 -4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.760 2.013 -2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.335 2.562 -4.457 1.00 0.00 H new ATOM 385 N THR A 28 0.037 4.025 -6.175 1.00 0.00 N ATOM 386 CA THR A 28 0.360 4.234 -7.607 1.00 0.00 C ATOM 387 C THR A 28 1.858 4.536 -7.726 1.00 0.00 C ATOM 388 O THR A 28 2.492 4.233 -8.717 1.00 0.00 O ATOM 389 CB THR A 28 -0.507 5.434 -8.021 1.00 0.00 C ATOM 390 OG1 THR A 28 -1.686 4.963 -8.657 1.00 0.00 O ATOM 391 CG2 THR A 28 0.256 6.348 -8.983 1.00 0.00 C ATOM 0 H THR A 28 -0.244 4.867 -5.673 1.00 0.00 H new ATOM 0 HA THR A 28 0.159 3.373 -8.244 1.00 0.00 H new ATOM 0 HB THR A 28 -0.764 6.004 -7.128 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.419 4.935 -8.007 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.376 7.191 -9.263 1.00 0.00 H new ATOM 0 HG22 THR A 28 1.158 6.718 -8.495 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.530 5.788 -9.877 1.00 0.00 H new ATOM 399 N TYR A 29 2.421 5.123 -6.705 1.00 0.00 N ATOM 400 CA TYR A 29 3.874 5.438 -6.731 1.00 0.00 C ATOM 401 C TYR A 29 4.665 4.242 -6.199 1.00 0.00 C ATOM 402 O TYR A 29 5.752 3.948 -6.657 1.00 0.00 O ATOM 403 CB TYR A 29 4.028 6.644 -5.803 1.00 0.00 C ATOM 404 CG TYR A 29 5.483 6.828 -5.445 1.00 0.00 C ATOM 405 CD1 TYR A 29 5.870 6.882 -4.101 1.00 0.00 C ATOM 406 CD2 TYR A 29 6.444 6.943 -6.456 1.00 0.00 C ATOM 407 CE1 TYR A 29 7.218 7.051 -3.767 1.00 0.00 C ATOM 408 CE2 TYR A 29 7.793 7.113 -6.122 1.00 0.00 C ATOM 409 CZ TYR A 29 8.180 7.167 -4.777 1.00 0.00 C ATOM 410 OH TYR A 29 9.510 7.335 -4.449 1.00 0.00 O ATOM 0 H TYR A 29 1.934 5.398 -5.852 1.00 0.00 H new ATOM 0 HA TYR A 29 4.245 5.650 -7.734 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.647 7.541 -6.291 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.437 6.497 -4.899 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.128 6.793 -3.322 1.00 0.00 H new ATOM 0 HD2 TYR A 29 6.145 6.901 -7.493 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.516 7.092 -2.730 1.00 0.00 H new ATOM 0 HE2 TYR A 29 8.535 7.202 -6.901 1.00 0.00 H new ATOM 0 HH TYR A 29 10.044 7.397 -5.269 1.00 0.00 H new ATOM 420 N THR A 30 4.122 3.547 -5.236 1.00 0.00 N ATOM 421 CA THR A 30 4.816 2.378 -4.668 1.00 0.00 C ATOM 422 C THR A 30 4.624 1.155 -5.572 1.00 0.00 C ATOM 423 O THR A 30 5.409 0.227 -5.549 1.00 0.00 O ATOM 424 CB THR A 30 4.106 2.180 -3.341 1.00 0.00 C ATOM 425 OG1 THR A 30 2.702 2.247 -3.542 1.00 0.00 O ATOM 426 CG2 THR A 30 4.539 3.269 -2.358 1.00 0.00 C ATOM 0 H THR A 30 3.213 3.750 -4.819 1.00 0.00 H new ATOM 0 HA THR A 30 5.893 2.514 -4.566 1.00 0.00 H new ATOM 0 HB THR A 30 4.367 1.204 -2.932 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.358 3.087 -3.173 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.028 3.124 -1.406 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.616 3.212 -2.203 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.282 4.248 -2.763 1.00 0.00 H new ATOM 434 N GLY A 31 3.583 1.143 -6.361 1.00 0.00 N ATOM 435 CA GLY A 31 3.339 -0.025 -7.256 1.00 0.00 C ATOM 436 C GLY A 31 2.575 -1.101 -6.482 1.00 0.00 C ATOM 437 O GLY A 31 2.623 -2.269 -6.809 1.00 0.00 O ATOM 0 H GLY A 31 2.892 1.891 -6.424 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.768 0.285 -8.131 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.286 -0.424 -7.619 1.00 0.00 H new ATOM 441 N CYS A 32 1.877 -0.711 -5.452 1.00 0.00 N ATOM 442 CA CYS A 32 1.112 -1.701 -4.642 1.00 0.00 C ATOM 443 C CYS A 32 -0.392 -1.398 -4.728 1.00 0.00 C ATOM 444 O CYS A 32 -0.804 -0.413 -5.307 1.00 0.00 O ATOM 445 CB CYS A 32 1.681 -1.522 -3.217 1.00 0.00 C ATOM 446 SG CYS A 32 0.372 -1.482 -1.958 1.00 0.00 S ATOM 0 H CYS A 32 1.803 0.256 -5.135 1.00 0.00 H new ATOM 0 HA CYS A 32 1.214 -2.731 -4.983 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.370 -2.338 -2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.256 -0.597 -3.170 1.00 0.00 H new ATOM 451 N ILE A 33 -1.210 -2.238 -4.149 1.00 0.00 N ATOM 452 CA ILE A 33 -2.681 -1.999 -4.190 1.00 0.00 C ATOM 453 C ILE A 33 -3.279 -2.182 -2.792 1.00 0.00 C ATOM 454 O ILE A 33 -2.809 -2.980 -2.006 1.00 0.00 O ATOM 455 CB ILE A 33 -3.229 -3.055 -5.148 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.859 -4.449 -4.636 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.624 -2.847 -6.537 1.00 0.00 C ATOM 458 CD1 ILE A 33 -4.113 -5.148 -4.106 1.00 0.00 C ATOM 0 H ILE A 33 -0.922 -3.079 -3.650 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.928 -0.989 -4.516 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.314 -2.964 -5.206 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.414 -5.037 -5.439 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.112 -4.371 -3.846 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.015 -3.601 -7.221 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.886 -1.854 -6.903 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.539 -2.938 -6.479 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.850 -6.141 -3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.538 -4.563 -3.291 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.845 -5.239 -4.908 1.00 0.00 H new ATOM 470 N ILE A 34 -4.312 -1.450 -2.477 1.00 0.00 N ATOM 471 CA ILE A 34 -4.938 -1.584 -1.128 1.00 0.00 C ATOM 472 C ILE A 34 -6.265 -2.341 -1.236 1.00 0.00 C ATOM 473 O ILE A 34 -6.841 -2.453 -2.299 1.00 0.00 O ATOM 474 CB ILE A 34 -5.173 -0.148 -0.658 1.00 0.00 C ATOM 475 CG1 ILE A 34 -3.919 0.688 -0.925 1.00 0.00 C ATOM 476 CG2 ILE A 34 -5.474 -0.145 0.842 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.038 1.368 -2.291 1.00 0.00 C ATOM 0 H ILE A 34 -4.750 -0.765 -3.093 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.311 -2.142 -0.432 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.017 0.277 -1.200 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.796 1.438 -0.143 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.034 0.053 -0.899 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.642 0.878 1.177 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.366 -0.741 1.035 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.629 -0.571 1.383 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.145 1.963 -2.480 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.140 0.610 -3.067 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.914 2.016 -2.300 1.00 0.00 H new ATOM 489 N ILE A 35 -6.756 -2.863 -0.143 1.00 0.00 N ATOM 490 CA ILE A 35 -8.045 -3.612 -0.194 1.00 0.00 C ATOM 491 C ILE A 35 -8.804 -3.461 1.128 1.00 0.00 C ATOM 492 O ILE A 35 -8.237 -3.076 2.131 1.00 0.00 O ATOM 493 CB ILE A 35 -7.649 -5.072 -0.420 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.823 -5.568 0.769 1.00 0.00 C ATOM 495 CG2 ILE A 35 -6.816 -5.182 -1.699 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.628 -7.082 0.657 1.00 0.00 C ATOM 0 H ILE A 35 -6.322 -2.803 0.778 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.703 -3.241 -0.980 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.548 -5.681 -0.517 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.856 -5.066 0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.328 -5.323 1.704 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.533 -6.222 -1.861 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.403 -4.829 -2.547 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.917 -4.573 -1.601 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.040 -7.437 1.503 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.600 -7.575 0.659 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.105 -7.314 -0.271 1.00 0.00 H new ATOM 508 N PRO A 36 -10.070 -3.780 1.081 1.00 0.00 N ATOM 509 CA PRO A 36 -10.928 -3.686 2.290 1.00 0.00 C ATOM 510 C PRO A 36 -10.541 -4.770 3.298 1.00 0.00 C ATOM 511 O PRO A 36 -10.534 -4.548 4.492 1.00 0.00 O ATOM 512 CB PRO A 36 -12.337 -3.913 1.748 1.00 0.00 C ATOM 513 CG PRO A 36 -12.143 -4.686 0.484 1.00 0.00 C ATOM 514 CD PRO A 36 -10.817 -4.254 -0.088 1.00 0.00 C ATOM 0 HA PRO A 36 -10.833 -2.736 2.816 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.950 -4.467 2.460 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.845 -2.967 1.559 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.149 -5.758 0.681 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.951 -4.487 -0.220 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.306 -5.081 -0.581 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.939 -3.466 -0.831 1.00 0.00 H new ATOM 522 N GLY A 37 -10.213 -5.940 2.826 1.00 0.00 N ATOM 523 CA GLY A 37 -9.820 -7.035 3.756 1.00 0.00 C ATOM 524 C GLY A 37 -9.881 -8.375 3.034 1.00 0.00 C ATOM 525 O GLY A 37 -10.852 -8.706 2.384 1.00 0.00 O ATOM 0 H GLY A 37 -10.200 -6.186 1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.812 -6.860 4.132 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.485 -7.047 4.620 1.00 0.00 H new ATOM 529 N ALA A 38 -8.842 -9.146 3.146 1.00 0.00 N ATOM 530 CA ALA A 38 -8.817 -10.479 2.468 1.00 0.00 C ATOM 531 C ALA A 38 -7.561 -11.276 2.851 1.00 0.00 C ATOM 532 O ALA A 38 -7.192 -12.221 2.181 1.00 0.00 O ATOM 533 CB ALA A 38 -8.793 -10.150 0.982 1.00 0.00 C ATOM 0 H ALA A 38 -8.003 -8.916 3.678 1.00 0.00 H new ATOM 0 HA ALA A 38 -9.670 -11.094 2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.774 -11.075 0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.684 -9.578 0.722 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.904 -9.561 0.754 1.00 0.00 H new ATOM 539 N THR A 39 -6.906 -10.906 3.916 1.00 0.00 N ATOM 540 CA THR A 39 -5.675 -11.635 4.346 1.00 0.00 C ATOM 541 C THR A 39 -4.542 -11.441 3.331 1.00 0.00 C ATOM 542 O THR A 39 -3.475 -12.006 3.464 1.00 0.00 O ATOM 543 CB THR A 39 -6.110 -13.107 4.466 1.00 0.00 C ATOM 544 OG1 THR A 39 -5.711 -13.610 5.733 1.00 0.00 O ATOM 545 CG2 THR A 39 -5.476 -13.960 3.360 1.00 0.00 C ATOM 0 H THR A 39 -7.172 -10.123 4.514 1.00 0.00 H new ATOM 0 HA THR A 39 -5.277 -11.265 5.291 1.00 0.00 H new ATOM 0 HB THR A 39 -7.194 -13.158 4.363 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.987 -14.547 5.815 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.800 -14.995 3.468 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.787 -13.582 2.386 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.390 -13.909 3.439 1.00 0.00 H new ATOM 553 N CYS A 40 -4.771 -10.639 2.338 1.00 0.00 N ATOM 554 CA CYS A 40 -3.725 -10.384 1.302 1.00 0.00 C ATOM 555 C CYS A 40 -3.257 -11.699 0.662 1.00 0.00 C ATOM 556 O CYS A 40 -3.136 -12.710 1.322 1.00 0.00 O ATOM 557 CB CYS A 40 -2.576 -9.716 2.058 1.00 0.00 C ATOM 558 SG CYS A 40 -1.786 -8.485 0.991 1.00 0.00 S ATOM 0 H CYS A 40 -5.648 -10.139 2.192 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.100 -9.762 0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.951 -9.240 2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.847 -10.465 2.369 1.00 0.00 H new ATOM 563 N PRO A 41 -3.004 -11.636 -0.616 1.00 0.00 N ATOM 564 CA PRO A 41 -2.538 -12.833 -1.356 1.00 0.00 C ATOM 565 C PRO A 41 -1.073 -13.121 -1.019 1.00 0.00 C ATOM 566 O PRO A 41 -0.423 -12.355 -0.335 1.00 0.00 O ATOM 567 CB PRO A 41 -2.694 -12.432 -2.820 1.00 0.00 C ATOM 568 CG PRO A 41 -2.630 -10.937 -2.826 1.00 0.00 C ATOM 569 CD PRO A 41 -3.128 -10.460 -1.484 1.00 0.00 C ATOM 0 HA PRO A 41 -3.093 -13.738 -1.110 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.902 -12.863 -3.433 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.641 -12.787 -3.227 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.609 -10.597 -3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.243 -10.530 -3.630 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.533 -9.626 -1.112 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.160 -10.115 -1.542 1.00 0.00 H new ATOM 577 N GLY A 42 -0.546 -14.217 -1.491 1.00 0.00 N ATOM 578 CA GLY A 42 0.877 -14.544 -1.192 1.00 0.00 C ATOM 579 C GLY A 42 1.794 -13.734 -2.110 1.00 0.00 C ATOM 580 O GLY A 42 3.002 -13.784 -1.997 1.00 0.00 O ATOM 0 H GLY A 42 -1.037 -14.899 -2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.101 -14.320 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.053 -15.610 -1.334 1.00 0.00 H new ATOM 584 N ASP A 43 1.231 -12.988 -3.022 1.00 0.00 N ATOM 585 CA ASP A 43 2.077 -12.177 -3.944 1.00 0.00 C ATOM 586 C ASP A 43 2.090 -10.712 -3.503 1.00 0.00 C ATOM 587 O ASP A 43 3.024 -9.982 -3.769 1.00 0.00 O ATOM 588 CB ASP A 43 1.420 -12.321 -5.317 1.00 0.00 C ATOM 589 CG ASP A 43 1.933 -13.589 -6.000 1.00 0.00 C ATOM 590 OD1 ASP A 43 3.005 -14.043 -5.633 1.00 0.00 O ATOM 591 OD2 ASP A 43 1.246 -14.085 -6.877 1.00 0.00 O ATOM 0 H ASP A 43 0.225 -12.905 -3.168 1.00 0.00 H new ATOM 0 HA ASP A 43 3.114 -12.512 -3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.336 -12.366 -5.210 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.643 -11.449 -5.932 1.00 0.00 H new ATOM 596 N TYR A 44 1.063 -10.278 -2.826 1.00 0.00 N ATOM 597 CA TYR A 44 1.024 -8.861 -2.366 1.00 0.00 C ATOM 598 C TYR A 44 0.977 -8.817 -0.840 1.00 0.00 C ATOM 599 O TYR A 44 0.564 -7.840 -0.251 1.00 0.00 O ATOM 600 CB TYR A 44 -0.260 -8.278 -2.956 1.00 0.00 C ATOM 601 CG TYR A 44 -0.397 -8.701 -4.398 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.736 -8.765 -5.219 1.00 0.00 C ATOM 603 CD2 TYR A 44 -1.656 -9.029 -4.916 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.610 -9.156 -6.556 1.00 0.00 C ATOM 605 CE2 TYR A 44 -1.782 -9.420 -6.253 1.00 0.00 C ATOM 606 CZ TYR A 44 -0.650 -9.484 -7.074 1.00 0.00 C ATOM 607 OH TYR A 44 -0.774 -9.868 -8.393 1.00 0.00 O ATOM 0 H TYR A 44 0.251 -10.841 -2.572 1.00 0.00 H new ATOM 0 HA TYR A 44 1.902 -8.299 -2.683 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.122 -8.620 -2.384 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.242 -7.190 -2.886 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.707 -8.512 -4.820 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.530 -8.980 -4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.484 -9.205 -7.189 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.753 -9.673 -6.652 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.714 -10.061 -8.590 1.00 0.00 H new ATOM 617 N ALA A 45 1.394 -9.872 -0.192 1.00 0.00 N ATOM 618 CA ALA A 45 1.367 -9.890 1.299 1.00 0.00 C ATOM 619 C ALA A 45 2.640 -9.258 1.869 1.00 0.00 C ATOM 620 O ALA A 45 3.098 -9.616 2.937 1.00 0.00 O ATOM 621 CB ALA A 45 1.287 -11.370 1.672 1.00 0.00 C ATOM 0 H ALA A 45 1.752 -10.721 -0.630 1.00 0.00 H new ATOM 0 HA ALA A 45 0.530 -9.319 1.702 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.263 -11.471 2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.382 -11.804 1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.159 -11.892 1.278 1.00 0.00 H new ATOM 627 N ASN A 46 3.214 -8.317 1.169 1.00 0.00 N ATOM 628 CA ASN A 46 4.453 -7.662 1.674 1.00 0.00 C ATOM 629 C ASN A 46 4.181 -6.183 1.969 1.00 0.00 C ATOM 630 O ASN A 46 5.021 -5.563 2.601 1.00 0.00 O ATOM 631 CB ASN A 46 5.466 -7.804 0.536 1.00 0.00 C ATOM 632 CG ASN A 46 6.642 -8.666 1.000 1.00 0.00 C ATOM 633 OD1 ASN A 46 7.785 -8.278 0.863 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.408 -9.828 1.545 1.00 0.00 N ATOM 635 OXT ASN A 46 3.139 -5.699 1.559 1.00 0.00 O ATOM 0 H ASN A 46 2.878 -7.974 0.269 1.00 0.00 H new ATOM 0 HA ASN A 46 4.814 -8.112 2.599 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.990 -8.258 -0.333 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.822 -6.821 0.228 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.185 -10.411 1.856 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.448 -10.153 1.660 1.00 0.00 H new