USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 323 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 6 ASN : amide:sc= -0.327 K(o=0.8,f=-9.4!) USER MOD Set 1.2: A 8 THR OG1 : rot 103:sc= 1.13 USER MOD Set 2.1: A 2 SER OG : rot 159:sc= -0.948 USER MOD Set 2.2: A 13 TYR OH : rot 100:sc= 0.174 USER MOD Single : A 1 LYS N :NH3+ 172:sc= -0.132 (180deg=-0.281) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0145 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -2.12 X(o=-2.1,f=-2.1!) USER MOD Single : A 15 THR OG1 : rot 62:sc= -0.624! USER MOD Single : A 22 SER OG : rot 180:sc= 0.0325 USER MOD Single : A 24 GLN : amide:sc= -0.0309 X(o=-0.031,f=-0.26) USER MOD Single : A 28 SER OG : rot -23:sc= 0.228 USER MOD Single : A 30 SER OG : rot 88:sc= -0.544 USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= -2.79! (180deg=-3.15!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.955 2.524 6.647 1.00 0.00 N ATOM 2 CA LYS A 1 1.740 2.524 5.388 1.00 0.00 C ATOM 3 C LYS A 1 1.966 1.111 4.871 1.00 0.00 C ATOM 4 O LYS A 1 1.601 0.143 5.531 1.00 0.00 O ATOM 5 CB LYS A 1 3.088 3.211 5.655 1.00 0.00 C ATOM 6 CG LYS A 1 3.961 2.478 6.652 1.00 0.00 C ATOM 7 CD LYS A 1 3.863 3.098 8.041 1.00 0.00 C ATOM 8 CE LYS A 1 4.456 4.496 8.065 1.00 0.00 C ATOM 9 NZ LYS A 1 3.673 5.420 8.925 1.00 0.00 N ATOM 0 H1 LYS A 1 0.934 3.485 7.043 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.017 2.210 6.450 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.396 1.877 7.331 1.00 0.00 H new ATOM 0 HA LYS A 1 1.183 3.064 4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.629 3.307 4.714 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.904 4.221 6.021 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.662 1.431 6.698 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.997 2.500 6.315 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.819 3.138 8.351 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.385 2.467 8.761 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.483 4.448 8.427 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.494 4.891 7.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.113 6.362 8.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.699 5.487 8.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.658 5.058 9.900 1.00 0.00 H new ATOM 25 N SER A 2 2.568 1.002 3.698 1.00 0.00 N ATOM 26 CA SER A 2 2.850 -0.228 3.091 1.00 0.00 C ATOM 27 C SER A 2 4.051 -0.144 2.156 1.00 0.00 C ATOM 28 O SER A 2 4.452 0.904 1.748 1.00 0.00 O ATOM 29 CB SER A 2 1.630 -0.713 2.328 1.00 0.00 C ATOM 30 OG SER A 2 0.516 -0.858 3.195 1.00 0.00 O ATOM 0 H SER A 2 2.871 1.807 3.150 1.00 0.00 H new ATOM 0 HA SER A 2 3.101 -0.938 3.880 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.388 -0.007 1.534 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.851 -1.667 1.850 1.00 0.00 H new ATOM 0 HG SER A 2 -0.312 -0.830 2.671 1.00 0.00 H new ATOM 36 N CYS A 3 4.632 -1.255 1.826 1.00 0.00 N ATOM 37 CA CYS A 3 5.789 -1.300 0.939 1.00 0.00 C ATOM 38 C CYS A 3 5.386 -1.692 -0.397 1.00 0.00 C ATOM 39 O CYS A 3 5.261 -2.878 -0.716 1.00 0.00 O ATOM 40 CB CYS A 3 6.830 -2.283 1.482 1.00 0.00 C ATOM 41 SG CYS A 3 8.297 -1.484 2.204 1.00 0.00 S ATOM 0 H CYS A 3 4.327 -2.170 2.158 1.00 0.00 H new ATOM 0 HA CYS A 3 6.231 -0.305 0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.361 -2.911 2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.148 -2.942 0.674 1.00 0.00 H new ATOM 46 N CYS A 4 5.188 -0.691 -1.247 1.00 0.00 N ATOM 47 CA CYS A 4 4.805 -0.924 -2.637 1.00 0.00 C ATOM 48 C CYS A 4 5.912 -0.463 -3.581 1.00 0.00 C ATOM 49 O CYS A 4 6.646 0.389 -3.276 1.00 0.00 O ATOM 50 CB CYS A 4 3.490 -0.197 -2.955 1.00 0.00 C ATOM 51 SG CYS A 4 2.154 -1.290 -3.532 1.00 0.00 S ATOM 0 H CYS A 4 5.286 0.293 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 4 4.655 -1.994 -2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.154 0.329 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.681 0.559 -3.717 1.00 0.00 H new ATOM 56 N PRO A 5 6.048 -1.117 -4.748 1.00 0.00 N ATOM 57 CA PRO A 5 7.074 -0.787 -5.739 1.00 0.00 C ATOM 58 C PRO A 5 7.267 0.631 -5.922 1.00 0.00 C ATOM 59 O PRO A 5 8.270 1.193 -5.483 1.00 0.00 O ATOM 60 CB PRO A 5 6.550 -1.429 -7.035 1.00 0.00 C ATOM 61 CG PRO A 5 5.246 -2.072 -6.693 1.00 0.00 C ATOM 62 CD PRO A 5 5.233 -2.249 -5.195 1.00 0.00 C ATOM 0 HA PRO A 5 8.051 -1.153 -5.424 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.420 -0.678 -7.815 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.257 -2.165 -7.417 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.411 -1.451 -7.017 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.143 -3.033 -7.198 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.222 -2.210 -4.788 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.662 -3.205 -4.893 1.00 0.00 H new ATOM 70 N ASN A 6 6.312 1.284 -6.577 1.00 0.00 N ATOM 71 CA ASN A 6 6.401 2.720 -6.813 1.00 0.00 C ATOM 72 C ASN A 6 5.075 3.420 -6.516 1.00 0.00 C ATOM 73 O ASN A 6 4.088 2.782 -6.150 1.00 0.00 O ATOM 74 CB ASN A 6 6.828 2.994 -8.256 1.00 0.00 C ATOM 75 CG ASN A 6 5.791 2.549 -9.268 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.995 3.345 -9.752 1.00 0.00 O ATOM 77 ND2 ASN A 6 5.799 1.262 -9.598 1.00 0.00 N ATOM 0 H ASN A 6 5.472 0.844 -6.952 1.00 0.00 H new ATOM 0 HA ASN A 6 7.152 3.122 -6.134 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.015 4.061 -8.379 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.768 2.480 -8.456 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.126 0.905 -10.277 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.478 0.631 -9.173 1.00 0.00 H new ATOM 84 N THR A 7 5.067 4.742 -6.676 1.00 0.00 N ATOM 85 CA THR A 7 3.877 5.554 -6.423 1.00 0.00 C ATOM 86 C THR A 7 2.653 5.000 -7.144 1.00 0.00 C ATOM 87 O THR A 7 1.519 5.238 -6.724 1.00 0.00 O ATOM 88 CB THR A 7 4.129 7.001 -6.850 1.00 0.00 C ATOM 89 OG1 THR A 7 5.396 7.448 -6.413 1.00 0.00 O ATOM 90 CG2 THR A 7 3.087 7.962 -6.317 1.00 0.00 C ATOM 0 H THR A 7 5.879 5.278 -6.982 1.00 0.00 H new ATOM 0 HA THR A 7 3.674 5.522 -5.353 1.00 0.00 H new ATOM 0 HB THR A 7 4.078 6.995 -7.939 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.533 8.375 -6.700 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.319 8.973 -6.653 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.103 7.673 -6.687 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.088 7.932 -5.227 1.00 0.00 H new ATOM 98 N THR A 8 2.884 4.254 -8.222 1.00 0.00 N ATOM 99 CA THR A 8 1.787 3.674 -8.985 1.00 0.00 C ATOM 100 C THR A 8 0.907 2.826 -8.081 1.00 0.00 C ATOM 101 O THR A 8 -0.241 2.889 -8.148 1.00 0.00 O ATOM 102 CB THR A 8 2.331 2.828 -10.146 1.00 0.00 C ATOM 103 OG1 THR A 8 2.970 3.657 -11.102 1.00 0.00 O ATOM 104 CG2 THR A 8 1.263 2.030 -10.867 1.00 0.00 C ATOM 0 H THR A 8 3.814 4.039 -8.583 1.00 0.00 H new ATOM 0 HA THR A 8 1.185 4.483 -9.398 1.00 0.00 H new ATOM 0 HB THR A 8 3.031 2.127 -9.692 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.942 3.581 -11.003 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.720 1.457 -11.674 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.782 1.349 -10.165 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.518 2.710 -11.281 1.00 0.00 H new ATOM 112 N GLY A 9 1.546 2.044 -7.219 1.00 0.00 N ATOM 113 CA GLY A 9 0.800 1.209 -6.295 1.00 0.00 C ATOM 114 C GLY A 9 -0.025 2.028 -5.407 1.00 0.00 C ATOM 115 O GLY A 9 -1.142 1.639 -5.119 1.00 0.00 O ATOM 0 H GLY A 9 2.561 1.973 -7.143 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.168 0.517 -6.852 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.490 0.606 -5.705 1.00 0.00 H new ATOM 119 N ARG A 10 0.400 3.189 -4.988 1.00 0.00 N ATOM 120 CA ARG A 10 -0.290 4.081 -4.141 1.00 0.00 C ATOM 121 C ARG A 10 -1.546 4.521 -4.881 1.00 0.00 C ATOM 122 O ARG A 10 -2.553 4.881 -4.264 1.00 0.00 O ATOM 123 CB ARG A 10 0.453 5.300 -3.729 1.00 0.00 C ATOM 124 CG ARG A 10 -0.233 6.303 -2.884 1.00 0.00 C ATOM 125 CD ARG A 10 0.061 6.173 -1.406 1.00 0.00 C ATOM 126 NE ARG A 10 0.055 4.781 -0.954 1.00 0.00 N ATOM 127 CZ ARG A 10 -0.135 4.418 0.264 1.00 0.00 C ATOM 128 NH1 ARG A 10 -0.357 5.334 1.166 1.00 0.00 N ATOM 129 NH2 ARG A 10 -0.133 3.135 0.554 1.00 0.00 N ATOM 0 H ARG A 10 1.314 3.550 -5.261 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.478 3.536 -3.216 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.348 4.977 -3.197 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.786 5.805 -4.636 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.058 7.300 -3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.309 6.217 -3.038 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.033 6.617 -1.192 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.679 6.739 -0.840 1.00 0.00 H new ATOM 0 HE ARG A 10 0.212 4.052 -1.650 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.377 6.318 0.899 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.510 5.066 2.138 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.018 2.446 -0.183 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.282 2.829 1.516 1.00 0.00 H new ATOM 143 N ASN A 11 -1.494 4.474 -6.208 1.00 0.00 N ATOM 144 CA ASN A 11 -2.636 4.850 -7.027 1.00 0.00 C ATOM 145 C ASN A 11 -3.764 3.858 -6.793 1.00 0.00 C ATOM 146 O ASN A 11 -4.900 4.237 -6.538 1.00 0.00 O ATOM 147 CB ASN A 11 -2.251 4.882 -8.509 1.00 0.00 C ATOM 148 CG ASN A 11 -2.867 6.065 -9.239 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.031 6.020 -9.635 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.085 7.123 -9.417 1.00 0.00 N ATOM 0 H ASN A 11 -0.673 4.179 -6.737 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.967 5.850 -6.745 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.166 4.927 -8.599 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.572 3.956 -8.986 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.443 7.946 -9.901 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.126 7.112 -9.070 1.00 0.00 H new ATOM 157 N ILE A 12 -3.415 2.577 -6.855 1.00 0.00 N ATOM 158 CA ILE A 12 -4.376 1.517 -6.622 1.00 0.00 C ATOM 159 C ILE A 12 -4.867 1.576 -5.182 1.00 0.00 C ATOM 160 O ILE A 12 -6.069 1.484 -4.924 1.00 0.00 O ATOM 161 CB ILE A 12 -3.754 0.183 -6.883 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.136 0.135 -8.283 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.797 -0.878 -6.715 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.873 -0.661 -8.361 1.00 0.00 C ATOM 0 H ILE A 12 -2.471 2.253 -7.065 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.218 1.653 -7.301 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.948 0.010 -6.170 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.863 -0.287 -8.976 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.933 1.153 -8.615 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.355 -1.856 -6.903 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.188 -0.846 -5.698 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.609 -0.705 -7.421 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.497 -0.647 -9.384 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.128 -0.227 -7.695 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.072 -1.690 -8.061 1.00 0.00 H new ATOM 176 N TYR A 13 -3.928 1.744 -4.260 1.00 0.00 N ATOM 177 CA TYR A 13 -4.251 1.843 -2.843 1.00 0.00 C ATOM 178 C TYR A 13 -5.270 2.952 -2.628 1.00 0.00 C ATOM 179 O TYR A 13 -6.198 2.817 -1.836 1.00 0.00 O ATOM 180 CB TYR A 13 -2.987 2.132 -2.035 1.00 0.00 C ATOM 181 CG TYR A 13 -2.852 1.289 -0.786 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.644 1.527 0.273 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.934 0.251 -0.729 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.524 0.763 1.386 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.799 -0.443 0.325 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.597 -0.185 1.422 1.00 0.00 C ATOM 187 OH TYR A 13 -2.473 -0.949 2.556 1.00 0.00 O ATOM 0 H TYR A 13 -2.932 1.815 -4.470 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.673 0.896 -2.506 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.116 1.966 -2.669 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.980 3.185 -1.753 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.373 2.323 0.237 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.326 0.030 -1.594 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.175 0.924 2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.063 -1.232 0.364 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.922 -1.810 2.421 1.00 0.00 H new ATOM 197 N ASN A 14 -5.079 4.050 -3.343 1.00 0.00 N ATOM 198 CA ASN A 14 -5.976 5.191 -3.248 1.00 0.00 C ATOM 199 C ASN A 14 -7.347 4.846 -3.815 1.00 0.00 C ATOM 200 O ASN A 14 -8.375 5.063 -3.167 1.00 0.00 O ATOM 201 CB ASN A 14 -5.388 6.400 -3.982 1.00 0.00 C ATOM 202 CG ASN A 14 -5.042 7.531 -3.037 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.920 8.232 -2.539 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.751 7.720 -2.794 1.00 0.00 N ATOM 0 H ASN A 14 -4.307 4.175 -3.998 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.092 5.446 -2.194 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.492 6.094 -4.523 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.103 6.755 -4.724 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.454 8.472 -2.172 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.056 7.114 -3.229 1.00 0.00 H new ATOM 211 N THR A 15 -7.375 4.289 -5.026 1.00 0.00 N ATOM 212 CA THR A 15 -8.634 3.906 -5.658 1.00 0.00 C ATOM 213 C THR A 15 -9.411 2.965 -4.745 1.00 0.00 C ATOM 214 O THR A 15 -10.638 2.975 -4.715 1.00 0.00 O ATOM 215 CB THR A 15 -8.371 3.233 -7.008 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.079 3.550 -7.487 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.371 3.637 -8.070 1.00 0.00 C ATOM 0 H THR A 15 -6.544 4.094 -5.585 1.00 0.00 H new ATOM 0 HA THR A 15 -9.227 4.805 -5.828 1.00 0.00 H new ATOM 0 HB THR A 15 -8.465 2.162 -6.825 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.406 3.214 -6.859 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.134 3.129 -9.005 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.375 3.358 -7.749 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.325 4.715 -8.222 1.00 0.00 H new ATOM 225 N CYS A 16 -8.669 2.152 -3.999 1.00 0.00 N ATOM 226 CA CYS A 16 -9.256 1.204 -3.073 1.00 0.00 C ATOM 227 C CYS A 16 -9.782 1.927 -1.836 1.00 0.00 C ATOM 228 O CYS A 16 -10.972 1.861 -1.519 1.00 0.00 O ATOM 229 CB CYS A 16 -8.211 0.194 -2.690 1.00 0.00 C ATOM 230 SG CYS A 16 -8.243 -0.326 -0.951 1.00 0.00 S ATOM 0 H CYS A 16 -7.649 2.136 -4.023 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.096 0.697 -3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.333 -0.688 -3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.228 0.610 -2.911 1.00 0.00 H new ATOM 235 N ARG A 17 -8.885 2.619 -1.147 1.00 0.00 N ATOM 236 CA ARG A 17 -9.242 3.360 0.023 1.00 0.00 C ATOM 237 C ARG A 17 -10.485 4.217 -0.162 1.00 0.00 C ATOM 238 O ARG A 17 -11.436 4.159 0.544 1.00 0.00 O ATOM 239 CB ARG A 17 -8.078 4.237 0.421 1.00 0.00 C ATOM 240 CG ARG A 17 -7.324 3.702 1.598 1.00 0.00 C ATOM 241 CD ARG A 17 -7.787 4.358 2.891 1.00 0.00 C ATOM 242 NE ARG A 17 -6.691 5.045 3.571 1.00 0.00 N ATOM 243 CZ ARG A 17 -6.718 5.390 4.858 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.785 5.122 5.601 1.00 0.00 N ATOM 245 NH2 ARG A 17 -5.679 6.004 5.401 1.00 0.00 N ATOM 0 H ARG A 17 -7.897 2.673 -1.394 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.476 2.637 0.804 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.398 4.337 -0.425 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.445 5.236 0.654 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.464 2.623 1.664 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.257 3.877 1.460 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.583 5.070 2.673 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.208 3.601 3.553 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.857 5.274 3.029 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.589 4.650 5.187 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.801 5.388 6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.857 6.213 4.834 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.700 6.268 6.386 1.00 0.00 H new ATOM 259 N PHE A 18 -10.467 5.014 -1.226 1.00 0.00 N ATOM 260 CA PHE A 18 -11.591 5.872 -1.555 1.00 0.00 C ATOM 261 C PHE A 18 -12.735 5.041 -2.097 1.00 0.00 C ATOM 262 O PHE A 18 -13.891 5.485 -2.105 1.00 0.00 O ATOM 263 CB PHE A 18 -11.171 6.929 -2.574 1.00 0.00 C ATOM 264 CG PHE A 18 -10.271 7.989 -2.007 1.00 0.00 C ATOM 265 CD1 PHE A 18 -9.003 7.673 -1.552 1.00 0.00 C ATOM 266 CD2 PHE A 18 -10.705 9.306 -1.924 1.00 0.00 C ATOM 267 CE1 PHE A 18 -8.176 8.641 -1.024 1.00 0.00 C ATOM 268 CE2 PHE A 18 -9.880 10.281 -1.396 1.00 0.00 C ATOM 269 CZ PHE A 18 -8.613 9.951 -0.949 1.00 0.00 C ATOM 0 H PHE A 18 -9.682 5.081 -1.874 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.924 6.379 -0.650 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.662 6.439 -3.404 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -12.064 7.403 -2.982 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.656 6.652 -1.612 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -11.692 9.569 -2.274 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.190 8.377 -0.670 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -10.225 11.302 -1.332 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.967 10.715 -0.542 1.00 0.00 H new ATOM 279 N GLY A 19 -12.417 3.834 -2.553 1.00 0.00 N ATOM 280 CA GLY A 19 -13.431 2.964 -3.089 1.00 0.00 C ATOM 281 C GLY A 19 -14.180 2.210 -2.005 1.00 0.00 C ATOM 282 O GLY A 19 -15.287 1.722 -2.223 1.00 0.00 O ATOM 0 H GLY A 19 -11.473 3.448 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -14.138 3.552 -3.673 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.970 2.250 -3.771 1.00 0.00 H new ATOM 286 N GLY A 20 -13.565 2.116 -0.825 1.00 0.00 N ATOM 287 CA GLY A 20 -14.186 1.417 0.244 1.00 0.00 C ATOM 288 C GLY A 20 -13.475 0.172 0.538 1.00 0.00 C ATOM 289 O GLY A 20 -14.124 -0.817 0.759 1.00 0.00 O ATOM 0 H GLY A 20 -12.652 2.516 -0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.206 2.048 1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.222 1.197 -0.014 1.00 0.00 H new ATOM 293 N GLY A 21 -12.147 0.204 0.551 1.00 0.00 N ATOM 294 CA GLY A 21 -11.381 -0.953 0.839 1.00 0.00 C ATOM 295 C GLY A 21 -10.972 -1.051 2.296 1.00 0.00 C ATOM 296 O GLY A 21 -11.804 -0.945 3.193 1.00 0.00 O ATOM 0 H GLY A 21 -11.594 1.040 0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.957 -1.838 0.570 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.486 -0.953 0.216 1.00 0.00 H new ATOM 300 N SER A 22 -9.680 -1.273 2.524 1.00 0.00 N ATOM 301 CA SER A 22 -9.146 -1.405 3.874 1.00 0.00 C ATOM 302 C SER A 22 -7.628 -1.558 3.834 1.00 0.00 C ATOM 303 O SER A 22 -6.929 -0.763 3.206 1.00 0.00 O ATOM 304 CB SER A 22 -9.808 -2.597 4.578 1.00 0.00 C ATOM 305 OG SER A 22 -9.406 -2.675 5.934 1.00 0.00 O ATOM 0 H SER A 22 -8.982 -1.365 1.786 1.00 0.00 H new ATOM 0 HA SER A 22 -9.372 -0.502 4.441 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.892 -2.500 4.522 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.543 -3.520 4.063 1.00 0.00 H new ATOM 0 HG SER A 22 -9.843 -3.441 6.361 1.00 0.00 H new ATOM 311 N ARG A 23 -7.121 -2.576 4.508 1.00 0.00 N ATOM 312 CA ARG A 23 -5.691 -2.834 4.543 1.00 0.00 C ATOM 313 C ARG A 23 -5.338 -4.070 3.738 1.00 0.00 C ATOM 314 O ARG A 23 -4.566 -3.992 2.778 1.00 0.00 O ATOM 315 CB ARG A 23 -5.198 -2.976 5.980 1.00 0.00 C ATOM 316 CG ARG A 23 -4.348 -1.815 6.448 1.00 0.00 C ATOM 317 CD ARG A 23 -5.201 -0.599 6.753 1.00 0.00 C ATOM 318 NE ARG A 23 -5.603 0.066 5.535 1.00 0.00 N ATOM 319 CZ ARG A 23 -5.972 1.304 5.514 1.00 0.00 C ATOM 320 NH1 ARG A 23 -5.998 2.015 6.640 1.00 0.00 N ATOM 321 NH2 ARG A 23 -6.320 1.876 4.371 1.00 0.00 N ATOM 0 H ARG A 23 -7.682 -3.241 5.041 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.190 -1.979 4.090 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.058 -3.075 6.642 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.621 -3.896 6.068 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.791 -2.105 7.339 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.615 -1.565 5.681 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.084 -0.901 7.316 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.643 0.093 7.383 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.595 -0.460 4.661 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.726 1.582 7.523 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.290 2.992 6.620 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.297 1.339 3.504 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.611 2.854 4.358 1.00 0.00 H new ATOM 335 N GLN A 24 -5.905 -5.203 4.115 1.00 0.00 N ATOM 336 CA GLN A 24 -5.644 -6.438 3.399 1.00 0.00 C ATOM 337 C GLN A 24 -6.223 -6.357 1.999 1.00 0.00 C ATOM 338 O GLN A 24 -5.620 -6.805 1.029 1.00 0.00 O ATOM 339 CB GLN A 24 -6.240 -7.631 4.155 1.00 0.00 C ATOM 340 CG GLN A 24 -5.192 -8.523 4.803 1.00 0.00 C ATOM 341 CD GLN A 24 -5.619 -9.977 4.853 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.053 -10.549 3.852 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.501 -10.588 6.025 1.00 0.00 N ATOM 0 H GLN A 24 -6.543 -5.293 4.906 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.566 -6.581 3.327 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.918 -7.262 4.925 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.837 -8.227 3.465 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.257 -8.441 4.249 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.995 -8.170 5.815 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.137 -10.080 6.831 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.774 -11.566 6.120 1.00 0.00 H new ATOM 352 N VAL A 25 -7.409 -5.758 1.899 1.00 0.00 N ATOM 353 CA VAL A 25 -8.068 -5.596 0.626 1.00 0.00 C ATOM 354 C VAL A 25 -7.298 -4.632 -0.179 1.00 0.00 C ATOM 355 O VAL A 25 -7.159 -4.859 -1.378 1.00 0.00 O ATOM 356 CB VAL A 25 -9.519 -5.089 0.792 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.253 -5.122 -0.454 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.256 -5.903 1.837 1.00 0.00 C ATOM 0 H VAL A 25 -7.926 -5.380 2.693 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.114 -6.566 0.132 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.455 -4.051 1.119 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.267 -4.757 -0.289 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.754 -4.488 -1.187 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.292 -6.146 -0.826 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.275 -5.529 1.938 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.282 -6.949 1.532 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.742 -5.817 2.794 1.00 0.00 H new ATOM 368 N CYS A 26 -6.772 -3.574 0.345 1.00 0.00 N ATOM 369 CA CYS A 26 -5.989 -2.603 -0.314 1.00 0.00 C ATOM 370 C CYS A 26 -4.652 -3.222 -0.687 1.00 0.00 C ATOM 371 O CYS A 26 -4.143 -3.022 -1.788 1.00 0.00 O ATOM 372 CB CYS A 26 -5.778 -1.343 0.435 1.00 0.00 C ATOM 373 SG CYS A 26 -6.406 0.152 -0.256 1.00 0.00 S ATOM 0 H CYS A 26 -6.896 -3.356 1.334 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.556 -2.306 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.221 -1.465 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.705 -1.218 0.580 1.00 0.00 H new ATOM 378 N ALA A 27 -4.104 -4.003 0.167 1.00 0.00 N ATOM 379 CA ALA A 27 -2.833 -4.674 0.000 1.00 0.00 C ATOM 380 C ALA A 27 -2.946 -5.639 -1.156 1.00 0.00 C ATOM 381 O ALA A 27 -2.016 -5.772 -1.957 1.00 0.00 O ATOM 382 CB ALA A 27 -2.384 -5.408 1.182 1.00 0.00 C ATOM 0 H ALA A 27 -4.543 -4.216 1.063 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.091 -3.896 -0.182 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.425 -5.882 0.974 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.274 -4.718 2.019 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.118 -6.172 1.436 1.00 0.00 H new ATOM 388 N SER A 28 -4.091 -6.294 -1.260 1.00 0.00 N ATOM 389 CA SER A 28 -4.325 -7.221 -2.347 1.00 0.00 C ATOM 390 C SER A 28 -4.719 -6.479 -3.621 1.00 0.00 C ATOM 391 O SER A 28 -4.827 -7.078 -4.693 1.00 0.00 O ATOM 392 CB SER A 28 -5.417 -8.226 -1.964 1.00 0.00 C ATOM 393 OG SER A 28 -5.546 -9.243 -2.942 1.00 0.00 O ATOM 0 H SER A 28 -4.868 -6.199 -0.606 1.00 0.00 H new ATOM 0 HA SER A 28 -3.397 -7.761 -2.537 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.180 -8.674 -0.999 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.368 -7.706 -1.849 1.00 0.00 H new ATOM 0 HG SER A 28 -5.204 -8.917 -3.800 1.00 0.00 H new ATOM 399 N LEU A 29 -4.937 -5.170 -3.505 1.00 0.00 N ATOM 400 CA LEU A 29 -5.311 -4.353 -4.636 1.00 0.00 C ATOM 401 C LEU A 29 -4.080 -3.708 -5.260 1.00 0.00 C ATOM 402 O LEU A 29 -4.019 -3.504 -6.476 1.00 0.00 O ATOM 403 CB LEU A 29 -6.310 -3.274 -4.207 1.00 0.00 C ATOM 404 CG LEU A 29 -7.726 -3.443 -4.760 1.00 0.00 C ATOM 405 CD1 LEU A 29 -7.738 -3.233 -6.268 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.269 -4.820 -4.410 1.00 0.00 C ATOM 0 H LEU A 29 -4.858 -4.658 -2.627 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.784 -4.994 -5.381 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.361 -3.261 -3.118 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.928 -2.302 -4.520 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.369 -2.690 -4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.753 -3.357 -6.645 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.386 -2.227 -6.498 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.083 -3.964 -6.742 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.277 -4.926 -4.810 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.625 -5.586 -4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.294 -4.937 -3.327 1.00 0.00 H new ATOM 418 N SER A 30 -3.091 -3.400 -4.429 1.00 0.00 N ATOM 419 CA SER A 30 -1.864 -2.781 -4.901 1.00 0.00 C ATOM 420 C SER A 30 -0.681 -3.746 -4.792 1.00 0.00 C ATOM 421 O SER A 30 0.288 -3.522 -5.393 1.00 0.00 O ATOM 422 CB SER A 30 -1.572 -1.509 -4.110 1.00 0.00 C ATOM 423 OG SER A 30 -1.868 -1.679 -2.735 1.00 0.00 O ATOM 0 H SER A 30 -3.118 -3.570 -3.424 1.00 0.00 H new ATOM 0 HA SER A 30 -2.002 -2.525 -5.951 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.523 -1.238 -4.228 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.161 -0.685 -4.512 1.00 0.00 H new ATOM 0 HG SER A 30 -1.083 -2.043 -2.274 1.00 0.00 H new ATOM 429 N GLY A 31 -0.859 -4.820 -4.025 1.00 0.00 N ATOM 430 CA GLY A 31 0.118 -5.801 -3.860 1.00 0.00 C ATOM 431 C GLY A 31 1.241 -5.306 -2.964 1.00 0.00 C ATOM 432 O GLY A 31 2.346 -5.854 -3.004 1.00 0.00 O ATOM 0 H GLY A 31 -1.718 -5.002 -3.506 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.330 -6.696 -3.427 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.522 -6.084 -4.832 1.00 0.00 H new ATOM 436 N CYS A 32 0.971 -4.291 -2.155 1.00 0.00 N ATOM 437 CA CYS A 32 1.983 -3.750 -1.249 1.00 0.00 C ATOM 438 C CYS A 32 2.194 -4.681 -0.070 1.00 0.00 C ATOM 439 O CYS A 32 1.409 -5.600 0.101 1.00 0.00 O ATOM 440 CB CYS A 32 1.584 -2.370 -0.745 1.00 0.00 C ATOM 441 SG CYS A 32 0.824 -1.286 -2.001 1.00 0.00 S ATOM 0 H CYS A 32 0.065 -3.825 -2.105 1.00 0.00 H new ATOM 0 HA CYS A 32 2.915 -3.662 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.885 -2.489 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.469 -1.875 -0.346 1.00 0.00 H new ATOM 446 N LYS A 33 3.258 -4.425 0.602 1.00 0.00 N ATOM 447 CA LYS A 33 3.575 -5.227 1.774 1.00 0.00 C ATOM 448 C LYS A 33 3.208 -4.490 3.054 1.00 0.00 C ATOM 449 O LYS A 33 3.916 -3.584 3.483 1.00 0.00 O ATOM 450 CB LYS A 33 5.057 -5.585 1.786 1.00 0.00 C ATOM 451 CG LYS A 33 5.464 -6.463 2.959 1.00 0.00 C ATOM 452 CD LYS A 33 6.878 -6.141 3.431 1.00 0.00 C ATOM 453 CE LYS A 33 6.973 -4.721 3.955 1.00 0.00 C ATOM 454 NZ LYS A 33 7.182 -4.686 5.434 1.00 0.00 N ATOM 0 H LYS A 33 3.926 -3.686 0.383 1.00 0.00 H new ATOM 0 HA LYS A 33 2.988 -6.144 1.724 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.306 -6.097 0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.643 -4.667 1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.763 -6.321 3.782 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.406 -7.512 2.668 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.171 -6.840 4.214 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.578 -6.274 2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.796 -4.206 3.460 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.061 -4.180 3.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.525 -3.745 5.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.282 -4.884 5.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.884 -5.404 5.702 1.00 0.00 H new ATOM 468 N ILE A 34 2.087 -4.886 3.658 1.00 0.00 N ATOM 469 CA ILE A 34 1.616 -4.259 4.883 1.00 0.00 C ATOM 470 C ILE A 34 2.642 -4.396 6.001 1.00 0.00 C ATOM 471 O ILE A 34 3.037 -5.504 6.361 1.00 0.00 O ATOM 472 CB ILE A 34 0.279 -4.864 5.351 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.664 -4.833 4.214 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.169 -4.125 6.567 1.00 0.00 C ATOM 475 CD1 ILE A 34 -0.878 -3.451 3.626 1.00 0.00 C ATOM 0 H ILE A 34 1.491 -5.639 3.315 1.00 0.00 H new ATOM 0 HA ILE A 34 1.467 -3.203 4.657 1.00 0.00 H new ATOM 0 HB ILE A 34 0.360 -5.910 5.648 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.295 -5.496 3.432 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.625 -5.230 4.542 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.116 -4.538 6.916 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.581 -4.226 7.351 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.301 -3.071 6.324 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.583 -3.514 2.797 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.278 -2.787 4.393 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.073 -3.058 3.265 1.00 0.00 H new ATOM 487 N ILE A 35 3.072 -3.262 6.551 1.00 0.00 N ATOM 488 CA ILE A 35 4.050 -3.249 7.629 1.00 0.00 C ATOM 489 C ILE A 35 3.374 -2.983 8.974 1.00 0.00 C ATOM 490 O ILE A 35 2.439 -2.191 9.063 1.00 0.00 O ATOM 491 CB ILE A 35 5.143 -2.192 7.382 1.00 0.00 C ATOM 492 CG1 ILE A 35 6.247 -2.301 8.442 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.545 -0.799 7.372 1.00 0.00 C ATOM 494 CD1 ILE A 35 7.570 -2.772 7.883 1.00 0.00 C ATOM 0 H ILE A 35 2.754 -2.337 6.263 1.00 0.00 H new ATOM 0 HA ILE A 35 4.518 -4.233 7.653 1.00 0.00 H new ATOM 0 HB ILE A 35 5.588 -2.379 6.405 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.386 -1.328 8.913 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.925 -2.990 9.223 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.333 -0.066 7.196 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.800 -0.728 6.579 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.072 -0.599 8.333 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.305 -2.827 8.686 1.00 0.00 H new ATOM 0 HD12 ILE A 35 7.446 -3.759 7.437 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.914 -2.071 7.123 1.00 0.00 H new ATOM 506 N SER A 36 3.863 -3.639 10.017 1.00 0.00 N ATOM 507 CA SER A 36 3.305 -3.471 11.360 1.00 0.00 C ATOM 508 C SER A 36 4.115 -2.450 12.153 1.00 0.00 C ATOM 509 O SER A 36 4.253 -2.569 13.371 1.00 0.00 O ATOM 510 CB SER A 36 3.291 -4.811 12.095 1.00 0.00 C ATOM 511 OG SER A 36 2.180 -4.893 12.975 1.00 0.00 O ATOM 0 H SER A 36 4.644 -4.293 9.964 1.00 0.00 H new ATOM 0 HA SER A 36 2.282 -3.106 11.266 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.249 -5.626 11.373 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.216 -4.931 12.658 1.00 0.00 H new ATOM 0 HG SER A 36 2.189 -5.759 13.434 1.00 0.00 H new ATOM 517 N ALA A 37 4.644 -1.450 11.463 1.00 0.00 N ATOM 518 CA ALA A 37 5.431 -0.443 12.101 1.00 0.00 C ATOM 519 C ALA A 37 5.460 0.783 11.255 1.00 0.00 C ATOM 520 O ALA A 37 4.847 0.830 10.186 1.00 0.00 O ATOM 521 CB ALA A 37 6.852 -0.914 12.369 1.00 0.00 C ATOM 0 H ALA A 37 4.533 -1.327 10.457 1.00 0.00 H new ATOM 0 HA ALA A 37 4.969 -0.223 13.063 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.414 -0.116 12.855 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.829 -1.789 13.018 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.333 -1.174 11.426 1.00 0.00 H new ATOM 527 N SER A 38 6.157 1.796 11.738 1.00 0.00 N ATOM 528 CA SER A 38 6.260 3.062 11.033 1.00 0.00 C ATOM 529 C SER A 38 7.462 3.080 10.082 1.00 0.00 C ATOM 530 O SER A 38 7.875 4.137 9.618 1.00 0.00 O ATOM 531 CB SER A 38 6.370 4.216 12.024 1.00 0.00 C ATOM 532 OG SER A 38 5.438 4.070 13.082 1.00 0.00 O ATOM 0 H SER A 38 6.664 1.766 12.623 1.00 0.00 H new ATOM 0 HA SER A 38 5.354 3.181 10.439 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.381 4.257 12.429 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.195 5.160 11.508 1.00 0.00 H new ATOM 0 HG SER A 38 5.530 4.821 13.705 1.00 0.00 H new ATOM 538 N THR A 39 8.015 1.903 9.801 1.00 0.00 N ATOM 539 CA THR A 39 9.166 1.790 8.910 1.00 0.00 C ATOM 540 C THR A 39 8.986 0.637 7.938 1.00 0.00 C ATOM 541 O THR A 39 8.063 -0.132 8.076 1.00 0.00 O ATOM 542 CB THR A 39 10.447 1.596 9.722 1.00 0.00 C ATOM 543 OG1 THR A 39 10.418 2.395 10.898 1.00 0.00 O ATOM 544 CG2 THR A 39 11.702 1.943 8.961 1.00 0.00 C ATOM 0 H THR A 39 7.685 1.014 10.177 1.00 0.00 H new ATOM 0 HA THR A 39 9.245 2.714 8.337 1.00 0.00 H new ATOM 0 HB THR A 39 10.477 0.533 9.963 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.244 2.258 11.407 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.571 1.781 9.599 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.778 1.310 8.077 1.00 0.00 H new ATOM 0 HG23 THR A 39 11.665 2.989 8.656 1.00 0.00 H new ATOM 552 N CYS A 40 9.871 0.551 6.946 1.00 0.00 N ATOM 553 CA CYS A 40 9.806 -0.467 5.956 1.00 0.00 C ATOM 554 C CYS A 40 11.210 -0.861 5.522 1.00 0.00 C ATOM 555 O CYS A 40 12.085 -0.052 5.317 1.00 0.00 O ATOM 556 CB CYS A 40 8.989 -0.022 4.743 1.00 0.00 C ATOM 557 SG CYS A 40 7.798 -1.221 4.152 1.00 0.00 S ATOM 0 H CYS A 40 10.649 1.200 6.826 1.00 0.00 H new ATOM 0 HA CYS A 40 9.306 -1.329 6.397 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.461 0.897 4.997 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.675 0.218 3.930 1.00 0.00 H new ATOM 562 N PRO A 41 11.441 -2.166 5.367 1.00 0.00 N ATOM 563 CA PRO A 41 12.750 -2.692 4.950 1.00 0.00 C ATOM 564 C PRO A 41 13.074 -2.340 3.504 1.00 0.00 C ATOM 565 O PRO A 41 12.476 -1.429 2.928 1.00 0.00 O ATOM 566 CB PRO A 41 12.591 -4.212 5.110 1.00 0.00 C ATOM 567 CG PRO A 41 11.121 -4.450 4.996 1.00 0.00 C ATOM 568 CD PRO A 41 10.457 -3.243 5.590 1.00 0.00 C ATOM 0 HA PRO A 41 13.567 -2.273 5.538 1.00 0.00 H new ATOM 0 HB2 PRO A 41 13.141 -4.752 4.339 1.00 0.00 H new ATOM 0 HB3 PRO A 41 12.974 -4.552 6.072 1.00 0.00 H new ATOM 0 HG2 PRO A 41 10.827 -4.584 3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 41 10.830 -5.356 5.528 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.507 -3.026 5.102 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.246 -3.381 6.650 1.00 0.00 H new ATOM 576 N SER A 42 14.023 -3.062 2.911 1.00 0.00 N ATOM 577 CA SER A 42 14.424 -2.825 1.533 1.00 0.00 C ATOM 578 C SER A 42 13.464 -3.509 0.568 1.00 0.00 C ATOM 579 O SER A 42 13.882 -4.138 -0.329 1.00 0.00 O ATOM 580 CB SER A 42 15.852 -3.331 1.300 1.00 0.00 C ATOM 581 OG SER A 42 16.539 -2.507 0.374 1.00 0.00 O ATOM 0 H SER A 42 14.529 -3.820 3.370 1.00 0.00 H new ATOM 0 HA SER A 42 14.395 -1.751 1.348 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.393 -3.351 2.246 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.822 -4.355 0.928 1.00 0.00 H new ATOM 0 HG SER A 42 17.448 -2.849 0.243 1.00 0.00 H new ATOM 587 N ASP A 43 12.172 -3.380 0.842 1.00 0.00 N ATOM 588 CA ASP A 43 11.143 -3.969 0.026 1.00 0.00 C ATOM 589 C ASP A 43 10.404 -2.897 -0.701 1.00 0.00 C ATOM 590 O ASP A 43 9.175 -2.880 -0.756 1.00 0.00 O ATOM 591 CB ASP A 43 10.149 -4.759 0.870 1.00 0.00 C ATOM 592 CG ASP A 43 10.727 -6.082 1.346 1.00 0.00 C ATOM 593 OD1 ASP A 43 11.749 -6.054 2.069 1.00 0.00 O ATOM 594 OD2 ASP A 43 10.156 -7.138 1.001 1.00 0.00 O ATOM 0 H ASP A 43 11.817 -2.859 1.644 1.00 0.00 H new ATOM 0 HA ASP A 43 11.624 -4.648 -0.678 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.852 -4.162 1.733 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.248 -4.947 0.287 1.00 0.00 H new ATOM 599 N TYR A 44 11.173 -1.996 -1.301 1.00 0.00 N ATOM 600 CA TYR A 44 10.607 -0.909 -2.097 1.00 0.00 C ATOM 601 C TYR A 44 9.462 -0.252 -1.360 1.00 0.00 C ATOM 602 O TYR A 44 8.294 -0.463 -1.647 1.00 0.00 O ATOM 603 CB TYR A 44 10.125 -1.403 -3.465 1.00 0.00 C ATOM 604 CG TYR A 44 9.588 -2.820 -3.461 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.450 -3.901 -3.610 1.00 0.00 C ATOM 606 CD2 TYR A 44 8.234 -3.073 -3.311 1.00 0.00 C ATOM 607 CE1 TYR A 44 9.964 -5.198 -3.604 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.746 -4.368 -3.301 1.00 0.00 C ATOM 609 CZ TYR A 44 8.616 -5.425 -3.454 1.00 0.00 C ATOM 610 OH TYR A 44 8.130 -6.716 -3.444 1.00 0.00 O ATOM 0 H TYR A 44 12.192 -1.995 -1.252 1.00 0.00 H new ATOM 0 HA TYR A 44 11.399 -0.178 -2.258 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.346 -0.732 -3.827 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.952 -1.342 -4.173 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.509 -3.727 -3.732 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.548 -2.246 -3.200 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.643 -6.030 -3.717 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.689 -4.549 -3.174 1.00 0.00 H new ATOM 0 HH TYR A 44 7.157 -6.698 -3.328 1.00 0.00 H new ATOM 620 N PRO A 45 9.798 0.579 -0.388 1.00 0.00 N ATOM 621 CA PRO A 45 8.798 1.311 0.315 1.00 0.00 C ATOM 622 C PRO A 45 8.110 2.408 -0.419 1.00 0.00 C ATOM 623 O PRO A 45 8.374 3.591 -0.223 1.00 0.00 O ATOM 624 CB PRO A 45 9.619 1.917 1.446 1.00 0.00 C ATOM 625 CG PRO A 45 10.989 2.075 0.882 1.00 0.00 C ATOM 626 CD PRO A 45 11.175 0.926 0.000 1.00 0.00 C ATOM 0 HA PRO A 45 7.970 0.651 0.574 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.209 2.876 1.762 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.625 1.268 2.322 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.083 3.012 0.333 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.740 2.091 1.671 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.787 1.177 -0.866 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.670 0.101 0.512 1.00 0.00 H new ATOM 634 N LYS A 46 7.238 2.000 -1.321 1.00 0.00 N ATOM 635 CA LYS A 46 6.514 2.948 -2.162 1.00 0.00 C ATOM 636 C LYS A 46 5.070 2.496 -2.373 1.00 0.00 C ATOM 637 O LYS A 46 4.507 1.873 -1.447 1.00 0.00 O ATOM 638 CB LYS A 46 7.219 3.108 -3.510 1.00 0.00 C ATOM 639 CG LYS A 46 7.506 4.553 -3.880 1.00 0.00 C ATOM 640 CD LYS A 46 8.936 4.938 -3.538 1.00 0.00 C ATOM 641 CE LYS A 46 9.939 4.158 -4.375 1.00 0.00 C ATOM 642 NZ LYS A 46 11.220 4.903 -4.533 1.00 0.00 N ATOM 643 OXT LYS A 46 4.514 2.776 -3.455 1.00 0.00 O ATOM 0 H LYS A 46 7.010 1.021 -1.494 1.00 0.00 H new ATOM 0 HA LYS A 46 6.501 3.912 -1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.158 2.554 -3.487 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.603 2.658 -4.288 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.333 4.699 -4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.814 5.210 -3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.076 6.006 -3.703 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.121 4.752 -2.480 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.134 3.194 -3.905 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.513 3.954 -5.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.879 4.341 -5.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.037 5.812 -5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.639 5.076 -3.597 1.00 0.00 H new TER 657 LYS A 46