USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 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+ -152:sc= 1.17 (180deg=-0.55!) USER MOD Single : A 1 THR OG1 : rot -150:sc= -0.866 USER MOD Single : A 2 THR OG1 : rot -111:sc= 1.35 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 74:sc= 0.407 USER MOD Single : A 12 ASN : amide:sc=-0.00029 K(o=-0.00029,f=-0.73) USER MOD Single : A 14 ASN : amide:sc= 1.03 K(o=1,f=-5.5!) USER MOD Single : A 21 THR OG1 : rot 115:sc= 0.931 USER MOD Single : A 28 THR OG1 : rot 76:sc= 0.571 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 78:sc= 0.0195 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0212 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.944 -5.126 6.767 1.00 0.00 N ATOM 2 CA THR A 1 -3.587 -4.643 6.436 1.00 0.00 C ATOM 3 C THR A 1 -3.546 -4.110 5.002 1.00 0.00 C ATOM 4 O THR A 1 -4.449 -4.378 4.212 1.00 0.00 O ATOM 5 CB THR A 1 -2.557 -5.781 6.599 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.845 -6.528 7.791 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.140 -5.235 6.690 1.00 0.00 C ATOM 0 H1 THR A 1 -5.104 -5.036 7.791 1.00 0.00 H new ATOM 0 H2 THR A 1 -5.649 -4.558 6.255 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.035 -6.124 6.488 1.00 0.00 H new ATOM 0 HA THR A 1 -3.334 -3.835 7.122 1.00 0.00 H new ATOM 0 HB THR A 1 -2.628 -6.425 5.722 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.013 -6.895 8.156 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.438 -6.061 6.804 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.904 -4.682 5.781 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.061 -4.570 7.550 1.00 0.00 H new ATOM 17 N THR A 2 -2.515 -3.338 4.681 1.00 0.00 N ATOM 18 CA THR A 2 -2.332 -2.804 3.343 1.00 0.00 C ATOM 19 C THR A 2 -1.743 -3.868 2.415 1.00 0.00 C ATOM 20 O THR A 2 -0.641 -4.366 2.655 1.00 0.00 O ATOM 21 CB THR A 2 -1.386 -1.592 3.389 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.239 -1.155 4.752 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.915 -0.449 2.538 1.00 0.00 C ATOM 0 H THR A 2 -1.786 -3.067 5.341 1.00 0.00 H new ATOM 0 HA THR A 2 -3.305 -2.497 2.959 1.00 0.00 H new ATOM 0 HB THR A 2 -0.418 -1.893 2.987 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.669 -0.281 4.864 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.225 0.393 2.590 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.007 -0.778 1.503 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.892 -0.141 2.909 1.00 0.00 H new ATOM 31 N CYS A 3 -2.476 -4.223 1.372 1.00 0.00 N ATOM 32 CA CYS A 3 -2.015 -5.229 0.424 1.00 0.00 C ATOM 33 C CYS A 3 -1.602 -4.558 -0.885 1.00 0.00 C ATOM 34 O CYS A 3 -2.450 -4.150 -1.683 1.00 0.00 O ATOM 35 CB CYS A 3 -3.113 -6.267 0.163 1.00 0.00 C ATOM 36 SG CYS A 3 -3.952 -6.896 1.663 1.00 0.00 S ATOM 0 H CYS A 3 -3.393 -3.830 1.159 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.152 -5.741 0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.861 -5.825 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.676 -7.110 -0.372 1.00 0.00 H new ATOM 41 N CYS A 4 -0.305 -4.427 -1.102 1.00 0.00 N ATOM 42 CA CYS A 4 0.199 -3.717 -2.266 1.00 0.00 C ATOM 43 C CYS A 4 0.743 -4.694 -3.306 1.00 0.00 C ATOM 44 O CYS A 4 0.973 -5.864 -3.000 1.00 0.00 O ATOM 45 CB CYS A 4 1.299 -2.737 -1.840 1.00 0.00 C ATOM 46 SG CYS A 4 0.779 -1.508 -0.590 1.00 0.00 S ATOM 0 H CYS A 4 0.418 -4.802 -0.488 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.624 -3.163 -2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.141 -3.305 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.659 -2.208 -2.723 1.00 0.00 H new ATOM 51 N PRO A 5 0.914 -4.233 -4.560 1.00 0.00 N ATOM 52 CA PRO A 5 1.579 -5.007 -5.617 1.00 0.00 C ATOM 53 C PRO A 5 3.084 -5.134 -5.363 1.00 0.00 C ATOM 54 O PRO A 5 3.514 -5.142 -4.215 1.00 0.00 O ATOM 55 CB PRO A 5 1.316 -4.186 -6.892 1.00 0.00 C ATOM 56 CG PRO A 5 0.256 -3.206 -6.524 1.00 0.00 C ATOM 57 CD PRO A 5 0.442 -2.937 -5.063 1.00 0.00 C ATOM 0 HA PRO A 5 1.204 -6.029 -5.676 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.221 -3.678 -7.225 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.990 -4.827 -7.711 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.351 -2.289 -7.106 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.737 -3.609 -6.725 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.168 -2.144 -4.885 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.488 -2.630 -4.585 1.00 0.00 H new ATOM 65 N SER A 6 3.874 -5.224 -6.439 1.00 0.00 N ATOM 66 CA SER A 6 5.329 -5.394 -6.344 1.00 0.00 C ATOM 67 C SER A 6 5.935 -4.515 -5.246 1.00 0.00 C ATOM 68 O SER A 6 5.505 -3.379 -5.038 1.00 0.00 O ATOM 69 CB SER A 6 5.987 -5.077 -7.689 1.00 0.00 C ATOM 70 OG SER A 6 7.376 -5.371 -7.665 1.00 0.00 O ATOM 0 H SER A 6 3.525 -5.181 -7.396 1.00 0.00 H new ATOM 0 HA SER A 6 5.521 -6.434 -6.081 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.504 -5.654 -8.478 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.840 -4.024 -7.929 1.00 0.00 H new ATOM 0 HG SER A 6 7.770 -5.161 -8.537 1.00 0.00 H new ATOM 76 N ILE A 7 6.948 -5.055 -4.566 1.00 0.00 N ATOM 77 CA ILE A 7 7.547 -4.429 -3.385 1.00 0.00 C ATOM 78 C ILE A 7 7.892 -2.956 -3.616 1.00 0.00 C ATOM 79 O ILE A 7 7.698 -2.121 -2.732 1.00 0.00 O ATOM 80 CB ILE A 7 8.826 -5.185 -2.951 1.00 0.00 C ATOM 81 CG1 ILE A 7 8.534 -6.678 -2.765 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.393 -4.594 -1.666 1.00 0.00 C ATOM 83 CD1 ILE A 7 7.497 -6.976 -1.701 1.00 0.00 C ATOM 0 H ILE A 7 7.379 -5.944 -4.820 1.00 0.00 H new ATOM 0 HA ILE A 7 6.797 -4.483 -2.596 1.00 0.00 H new ATOM 0 HB ILE A 7 9.569 -5.072 -3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.195 -7.092 -3.714 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.461 -7.190 -2.507 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.291 -5.141 -1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.642 -3.545 -1.827 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.651 -4.673 -0.871 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.347 -8.053 -1.631 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.842 -6.594 -0.740 1.00 0.00 H new ATOM 0 HD13 ILE A 7 6.555 -6.495 -1.966 1.00 0.00 H new ATOM 95 N VAL A 8 8.379 -2.638 -4.813 1.00 0.00 N ATOM 96 CA VAL A 8 8.785 -1.272 -5.138 1.00 0.00 C ATOM 97 C VAL A 8 7.602 -0.304 -5.036 1.00 0.00 C ATOM 98 O VAL A 8 7.759 0.850 -4.628 1.00 0.00 O ATOM 99 CB VAL A 8 9.395 -1.192 -6.553 1.00 0.00 C ATOM 100 CG1 VAL A 8 9.939 0.203 -6.829 1.00 0.00 C ATOM 101 CG2 VAL A 8 10.487 -2.238 -6.724 1.00 0.00 C ATOM 0 H VAL A 8 8.502 -3.306 -5.574 1.00 0.00 H new ATOM 0 HA VAL A 8 9.543 -0.982 -4.411 1.00 0.00 H new ATOM 0 HB VAL A 8 8.606 -1.397 -7.277 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.364 0.236 -7.832 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.131 0.930 -6.753 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.712 0.443 -6.099 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.905 -2.166 -7.728 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.274 -2.066 -5.990 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.065 -3.232 -6.577 1.00 0.00 H new ATOM 111 N ALA A 9 6.414 -0.790 -5.383 1.00 0.00 N ATOM 112 CA ALA A 9 5.203 0.013 -5.300 1.00 0.00 C ATOM 113 C ALA A 9 4.895 0.359 -3.848 1.00 0.00 C ATOM 114 O ALA A 9 4.518 1.489 -3.541 1.00 0.00 O ATOM 115 CB ALA A 9 4.027 -0.716 -5.939 1.00 0.00 C ATOM 0 H ALA A 9 6.266 -1.739 -5.725 1.00 0.00 H new ATOM 0 HA ALA A 9 5.366 0.940 -5.850 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.132 -0.098 -5.866 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.247 -0.912 -6.988 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.859 -1.660 -5.421 1.00 0.00 H new ATOM 121 N ARG A 10 5.078 -0.612 -2.956 1.00 0.00 N ATOM 122 CA ARG A 10 4.876 -0.379 -1.528 1.00 0.00 C ATOM 123 C ARG A 10 5.894 0.626 -1.004 1.00 0.00 C ATOM 124 O ARG A 10 5.585 1.456 -0.148 1.00 0.00 O ATOM 125 CB ARG A 10 4.988 -1.681 -0.728 1.00 0.00 C ATOM 126 CG ARG A 10 4.947 -1.458 0.779 1.00 0.00 C ATOM 127 CD ARG A 10 5.093 -2.751 1.562 1.00 0.00 C ATOM 128 NE ARG A 10 3.969 -3.651 1.343 1.00 0.00 N ATOM 129 CZ ARG A 10 2.895 -3.718 2.126 1.00 0.00 C ATOM 130 NH1 ARG A 10 2.795 -2.950 3.207 1.00 0.00 N ATOM 131 NH2 ARG A 10 1.933 -4.570 1.826 1.00 0.00 N ATOM 0 H ARG A 10 5.364 -1.562 -3.195 1.00 0.00 H new ATOM 0 HA ARG A 10 3.870 0.021 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.174 -2.348 -1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.919 -2.184 -0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.745 -0.773 1.064 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.005 -0.979 1.047 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.018 -3.249 1.271 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.174 -2.524 2.625 1.00 0.00 H new ATOM 0 HE ARG A 10 4.008 -4.272 0.535 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.546 -2.301 3.443 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.967 -3.010 3.800 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.018 -5.166 1.003 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.104 -4.632 2.417 1.00 0.00 H new ATOM 145 N SER A 11 7.110 0.544 -1.521 1.00 0.00 N ATOM 146 CA SER A 11 8.165 1.462 -1.133 1.00 0.00 C ATOM 147 C SER A 11 7.779 2.896 -1.485 1.00 0.00 C ATOM 148 O SER A 11 7.902 3.800 -0.655 1.00 0.00 O ATOM 149 CB SER A 11 9.473 1.059 -1.809 1.00 0.00 C ATOM 150 OG SER A 11 9.760 -0.308 -1.554 1.00 0.00 O ATOM 0 H SER A 11 7.390 -0.152 -2.212 1.00 0.00 H new ATOM 0 HA SER A 11 8.306 1.413 -0.053 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.402 1.228 -2.883 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.287 1.683 -1.441 1.00 0.00 H new ATOM 0 HG SER A 11 9.158 -0.873 -2.083 1.00 0.00 H new ATOM 156 N ASN A 12 7.276 3.094 -2.701 1.00 0.00 N ATOM 157 CA ASN A 12 6.792 4.404 -3.132 1.00 0.00 C ATOM 158 C ASN A 12 5.589 4.822 -2.292 1.00 0.00 C ATOM 159 O ASN A 12 5.430 5.992 -1.943 1.00 0.00 O ATOM 160 CB ASN A 12 6.405 4.378 -4.614 1.00 0.00 C ATOM 161 CG ASN A 12 7.595 4.203 -5.534 1.00 0.00 C ATOM 162 OD1 ASN A 12 8.698 4.665 -5.241 1.00 0.00 O ATOM 163 ND2 ASN A 12 7.380 3.532 -6.655 1.00 0.00 N ATOM 0 H ASN A 12 7.193 2.363 -3.407 1.00 0.00 H new ATOM 0 HA ASN A 12 7.596 5.127 -2.994 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.698 3.566 -4.785 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.891 5.306 -4.866 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.144 3.381 -7.314 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.450 3.166 -6.860 1.00 0.00 H new ATOM 170 N PHE A 13 4.754 3.843 -1.969 1.00 0.00 N ATOM 171 CA PHE A 13 3.593 4.045 -1.111 1.00 0.00 C ATOM 172 C PHE A 13 4.011 4.595 0.255 1.00 0.00 C ATOM 173 O PHE A 13 3.391 5.520 0.781 1.00 0.00 O ATOM 174 CB PHE A 13 2.847 2.712 -0.963 1.00 0.00 C ATOM 175 CG PHE A 13 1.757 2.707 0.067 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.569 3.378 -0.156 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.919 2.010 1.252 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.439 3.356 0.787 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.915 1.986 2.198 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.265 2.661 1.965 1.00 0.00 C ATOM 0 H PHE A 13 4.863 2.883 -2.296 1.00 0.00 H new ATOM 0 HA PHE A 13 2.930 4.781 -1.566 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.416 2.445 -1.928 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.569 1.935 -0.710 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.428 3.925 -1.077 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.841 1.479 1.438 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.363 3.883 0.602 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.053 1.440 3.119 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.052 2.645 2.705 1.00 0.00 H new ATOM 190 N ASN A 14 5.070 4.026 0.820 1.00 0.00 N ATOM 191 CA ASN A 14 5.592 4.485 2.105 1.00 0.00 C ATOM 192 C ASN A 14 6.215 5.870 1.975 1.00 0.00 C ATOM 193 O ASN A 14 6.109 6.694 2.884 1.00 0.00 O ATOM 194 CB ASN A 14 6.619 3.497 2.667 1.00 0.00 C ATOM 195 CG ASN A 14 5.983 2.213 3.167 1.00 0.00 C ATOM 196 OD1 ASN A 14 4.822 2.201 3.581 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.741 1.126 3.143 1.00 0.00 N ATOM 0 H ASN A 14 5.585 3.247 0.410 1.00 0.00 H new ATOM 0 HA ASN A 14 4.754 4.544 2.799 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.349 3.259 1.894 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.163 3.970 3.484 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.368 0.237 3.475 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.697 1.179 2.792 1.00 0.00 H new ATOM 204 N VAL A 15 6.861 6.125 0.840 1.00 0.00 N ATOM 205 CA VAL A 15 7.447 7.433 0.566 1.00 0.00 C ATOM 206 C VAL A 15 6.363 8.506 0.555 1.00 0.00 C ATOM 207 O VAL A 15 6.553 9.601 1.083 1.00 0.00 O ATOM 208 CB VAL A 15 8.208 7.449 -0.780 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.703 8.849 -1.116 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.378 6.482 -0.740 1.00 0.00 C ATOM 0 H VAL A 15 6.992 5.441 0.094 1.00 0.00 H new ATOM 0 HA VAL A 15 8.162 7.643 1.361 1.00 0.00 H new ATOM 0 HB VAL A 15 7.513 7.135 -1.559 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.234 8.828 -2.068 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.853 9.528 -1.189 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.377 9.195 -0.332 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.903 6.506 -1.695 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.062 6.772 0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.010 5.473 -0.553 1.00 0.00 H new ATOM 220 N CYS A 16 5.221 8.172 -0.029 1.00 0.00 N ATOM 221 CA CYS A 16 4.079 9.078 -0.066 1.00 0.00 C ATOM 222 C CYS A 16 3.577 9.389 1.343 1.00 0.00 C ATOM 223 O CYS A 16 3.213 10.526 1.644 1.00 0.00 O ATOM 224 CB CYS A 16 2.946 8.472 -0.900 1.00 0.00 C ATOM 225 SG CYS A 16 1.398 9.436 -0.879 1.00 0.00 S ATOM 0 H CYS A 16 5.059 7.275 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 16 4.406 10.010 -0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.284 8.372 -1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.739 7.467 -0.534 1.00 0.00 H new ATOM 230 N ARG A 17 3.582 8.381 2.210 1.00 0.00 N ATOM 231 CA ARG A 17 3.050 8.530 3.562 1.00 0.00 C ATOM 232 C ARG A 17 4.045 9.221 4.488 1.00 0.00 C ATOM 233 O ARG A 17 3.672 9.682 5.568 1.00 0.00 O ATOM 234 CB ARG A 17 2.667 7.172 4.152 1.00 0.00 C ATOM 235 CG ARG A 17 1.524 6.489 3.423 1.00 0.00 C ATOM 236 CD ARG A 17 0.976 5.315 4.214 1.00 0.00 C ATOM 237 NE ARG A 17 1.956 4.240 4.390 1.00 0.00 N ATOM 238 CZ ARG A 17 1.870 3.313 5.350 1.00 0.00 C ATOM 239 NH1 ARG A 17 0.912 3.400 6.270 1.00 0.00 N ATOM 240 NH2 ARG A 17 2.750 2.319 5.405 1.00 0.00 N ATOM 0 H ARG A 17 3.948 7.452 2.001 1.00 0.00 H new ATOM 0 HA ARG A 17 2.160 9.154 3.484 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.540 6.519 4.134 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.391 7.305 5.198 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.726 7.209 3.241 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.869 6.142 2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.647 5.664 5.193 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.097 4.919 3.705 1.00 0.00 H new ATOM 0 HE ARG A 17 2.746 4.196 3.746 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.246 4.172 6.241 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.844 2.695 7.004 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.497 2.260 4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.679 1.615 6.140 1.00 0.00 H new ATOM 254 N LEU A 18 5.302 9.296 4.062 1.00 0.00 N ATOM 255 CA LEU A 18 6.366 9.874 4.883 1.00 0.00 C ATOM 256 C LEU A 18 6.033 11.316 5.310 1.00 0.00 C ATOM 257 O LEU A 18 6.080 11.620 6.501 1.00 0.00 O ATOM 258 CB LEU A 18 7.718 9.809 4.139 1.00 0.00 C ATOM 259 CG LEU A 18 8.983 9.879 5.016 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.173 11.265 5.614 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.929 8.827 6.116 1.00 0.00 C ATOM 0 H LEU A 18 5.612 8.963 3.149 1.00 0.00 H new ATOM 0 HA LEU A 18 6.447 9.281 5.794 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.749 8.882 3.566 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.753 10.628 3.421 1.00 0.00 H new ATOM 0 HG LEU A 18 9.841 9.674 4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.075 11.277 6.226 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.269 11.997 4.812 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.311 11.516 6.233 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.830 8.891 6.725 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.054 9.000 6.743 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.864 7.835 5.668 1.00 0.00 H new ATOM 273 N PRO A 19 5.679 12.230 4.371 1.00 0.00 N ATOM 274 CA PRO A 19 5.359 13.626 4.712 1.00 0.00 C ATOM 275 C PRO A 19 4.037 13.780 5.470 1.00 0.00 C ATOM 276 O PRO A 19 3.572 14.897 5.695 1.00 0.00 O ATOM 277 CB PRO A 19 5.270 14.331 3.350 1.00 0.00 C ATOM 278 CG PRO A 19 5.858 13.379 2.367 1.00 0.00 C ATOM 279 CD PRO A 19 5.593 12.013 2.918 1.00 0.00 C ATOM 0 HA PRO A 19 6.113 14.043 5.380 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.236 14.567 3.097 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.818 15.273 3.360 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.402 13.500 1.384 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.927 13.552 2.246 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.613 11.640 2.621 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.329 11.287 2.572 1.00 0.00 H new ATOM 287 N GLY A 20 3.434 12.667 5.859 1.00 0.00 N ATOM 288 CA GLY A 20 2.206 12.719 6.627 1.00 0.00 C ATOM 289 C GLY A 20 0.978 12.676 5.746 1.00 0.00 C ATOM 290 O GLY A 20 -0.020 13.344 6.019 1.00 0.00 O ATOM 0 H GLY A 20 3.773 11.727 5.657 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.180 11.882 7.324 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.191 13.631 7.224 1.00 0.00 H new ATOM 294 N THR A 21 1.056 11.904 4.678 1.00 0.00 N ATOM 295 CA THR A 21 -0.071 11.739 3.779 1.00 0.00 C ATOM 296 C THR A 21 -0.868 10.494 4.167 1.00 0.00 C ATOM 297 O THR A 21 -0.283 9.440 4.431 1.00 0.00 O ATOM 298 CB THR A 21 0.409 11.619 2.320 1.00 0.00 C ATOM 299 OG1 THR A 21 1.435 12.587 2.070 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.735 11.834 1.340 1.00 0.00 C ATOM 0 H THR A 21 1.890 11.380 4.412 1.00 0.00 H new ATOM 0 HA THR A 21 -0.711 12.618 3.862 1.00 0.00 H new ATOM 0 HB THR A 21 0.800 10.612 2.175 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.280 12.127 1.885 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.362 11.743 0.320 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.508 11.085 1.513 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.156 12.829 1.485 1.00 0.00 H new ATOM 308 N PRO A 22 -2.208 10.613 4.245 1.00 0.00 N ATOM 309 CA PRO A 22 -3.094 9.495 4.602 1.00 0.00 C ATOM 310 C PRO A 22 -2.813 8.227 3.798 1.00 0.00 C ATOM 311 O PRO A 22 -2.519 8.286 2.599 1.00 0.00 O ATOM 312 CB PRO A 22 -4.487 10.033 4.273 1.00 0.00 C ATOM 313 CG PRO A 22 -4.367 11.507 4.421 1.00 0.00 C ATOM 314 CD PRO A 22 -2.965 11.855 4.001 1.00 0.00 C ATOM 0 HA PRO A 22 -2.962 9.197 5.642 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.788 9.760 3.262 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.238 9.627 4.950 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.099 12.022 3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.552 11.812 5.451 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.923 12.150 2.953 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.568 12.687 4.583 1.00 0.00 H new ATOM 322 N GLU A 23 -2.926 7.085 4.470 1.00 0.00 N ATOM 323 CA GLU A 23 -2.648 5.788 3.867 1.00 0.00 C ATOM 324 C GLU A 23 -3.581 5.526 2.689 1.00 0.00 C ATOM 325 O GLU A 23 -3.138 5.122 1.615 1.00 0.00 O ATOM 326 CB GLU A 23 -2.793 4.689 4.925 1.00 0.00 C ATOM 327 CG GLU A 23 -2.547 3.284 4.404 1.00 0.00 C ATOM 328 CD GLU A 23 -2.591 2.240 5.500 1.00 0.00 C ATOM 329 OE1 GLU A 23 -3.495 2.311 6.361 1.00 0.00 O ATOM 330 OE2 GLU A 23 -1.721 1.347 5.507 1.00 0.00 O ATOM 0 H GLU A 23 -3.213 7.034 5.448 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.626 5.787 3.489 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.096 4.890 5.738 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.797 4.737 5.347 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.296 3.044 3.649 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.575 3.248 3.912 1.00 0.00 H new ATOM 337 N ALA A 24 -4.872 5.783 2.890 1.00 0.00 N ATOM 338 CA ALA A 24 -5.871 5.570 1.846 1.00 0.00 C ATOM 339 C ALA A 24 -5.589 6.447 0.630 1.00 0.00 C ATOM 340 O ALA A 24 -5.793 6.031 -0.513 1.00 0.00 O ATOM 341 CB ALA A 24 -7.269 5.840 2.383 1.00 0.00 C ATOM 0 H ALA A 24 -5.251 6.139 3.767 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.813 4.528 1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.001 5.676 1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.476 5.166 3.214 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.333 6.872 2.729 1.00 0.00 H new ATOM 347 N LEU A 25 -5.108 7.657 0.885 1.00 0.00 N ATOM 348 CA LEU A 25 -4.767 8.586 -0.176 1.00 0.00 C ATOM 349 C LEU A 25 -3.616 8.027 -1.013 1.00 0.00 C ATOM 350 O LEU A 25 -3.713 7.936 -2.235 1.00 0.00 O ATOM 351 CB LEU A 25 -4.382 9.939 0.428 1.00 0.00 C ATOM 352 CG LEU A 25 -4.763 11.165 -0.406 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.529 12.440 0.387 1.00 0.00 C ATOM 354 CD2 LEU A 25 -3.979 11.212 -1.713 1.00 0.00 C ATOM 0 H LEU A 25 -4.946 8.017 1.826 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.631 8.723 -0.826 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.852 10.027 1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.304 9.952 0.590 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.823 11.085 -0.648 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.805 13.302 -0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.138 12.423 1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.476 12.511 0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.273 12.094 -2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.912 11.259 -1.496 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.191 10.316 -2.297 1.00 0.00 H new ATOM 366 N CYS A 26 -2.541 7.631 -0.344 1.00 0.00 N ATOM 367 CA CYS A 26 -1.362 7.112 -1.032 1.00 0.00 C ATOM 368 C CYS A 26 -1.647 5.766 -1.694 1.00 0.00 C ATOM 369 O CYS A 26 -1.050 5.433 -2.715 1.00 0.00 O ATOM 370 CB CYS A 26 -0.190 6.995 -0.063 1.00 0.00 C ATOM 371 SG CYS A 26 0.335 8.592 0.633 1.00 0.00 S ATOM 0 H CYS A 26 -2.459 7.658 0.672 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.098 7.818 -1.820 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.467 6.326 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.654 6.537 -0.579 1.00 0.00 H new ATOM 376 N ALA A 27 -2.566 5.000 -1.118 1.00 0.00 N ATOM 377 CA ALA A 27 -2.980 3.735 -1.714 1.00 0.00 C ATOM 378 C ALA A 27 -3.544 3.973 -3.107 1.00 0.00 C ATOM 379 O ALA A 27 -3.298 3.204 -4.035 1.00 0.00 O ATOM 380 CB ALA A 27 -4.005 3.037 -0.835 1.00 0.00 C ATOM 0 H ALA A 27 -3.037 5.231 -0.243 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.107 3.087 -1.796 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.300 2.095 -1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.570 2.839 0.144 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.881 3.675 -0.720 1.00 0.00 H new ATOM 386 N THR A 28 -4.280 5.061 -3.246 1.00 0.00 N ATOM 387 CA THR A 28 -4.852 5.444 -4.523 1.00 0.00 C ATOM 388 C THR A 28 -3.807 6.149 -5.392 1.00 0.00 C ATOM 389 O THR A 28 -3.730 5.922 -6.601 1.00 0.00 O ATOM 390 CB THR A 28 -6.060 6.375 -4.310 1.00 0.00 C ATOM 391 OG1 THR A 28 -6.882 5.871 -3.243 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.888 6.493 -5.583 1.00 0.00 C ATOM 0 H THR A 28 -4.497 5.700 -2.481 1.00 0.00 H new ATOM 0 HA THR A 28 -5.182 4.539 -5.033 1.00 0.00 H new ATOM 0 HB THR A 28 -5.687 7.365 -4.048 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.455 6.064 -2.382 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.735 7.156 -5.406 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.270 6.900 -6.383 1.00 0.00 H new ATOM 0 HG23 THR A 28 -7.253 5.507 -5.872 1.00 0.00 H new ATOM 400 N TYR A 29 -2.992 6.991 -4.759 1.00 0.00 N ATOM 401 CA TYR A 29 -1.984 7.781 -5.462 1.00 0.00 C ATOM 402 C TYR A 29 -0.916 6.897 -6.092 1.00 0.00 C ATOM 403 O TYR A 29 -0.486 7.133 -7.223 1.00 0.00 O ATOM 404 CB TYR A 29 -1.321 8.770 -4.495 1.00 0.00 C ATOM 405 CG TYR A 29 -0.422 9.782 -5.170 1.00 0.00 C ATOM 406 CD1 TYR A 29 -0.955 10.899 -5.801 1.00 0.00 C ATOM 407 CD2 TYR A 29 0.959 9.620 -5.178 1.00 0.00 C ATOM 408 CE1 TYR A 29 -0.139 11.824 -6.420 1.00 0.00 C ATOM 409 CE2 TYR A 29 1.782 10.543 -5.795 1.00 0.00 C ATOM 410 CZ TYR A 29 1.227 11.642 -6.415 1.00 0.00 C ATOM 411 OH TYR A 29 2.044 12.561 -7.038 1.00 0.00 O ATOM 0 H TYR A 29 -3.011 7.144 -3.751 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.491 8.325 -6.259 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.098 9.300 -3.944 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.737 8.211 -3.764 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.025 11.046 -5.807 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.396 8.759 -4.694 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.569 12.687 -6.906 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.853 10.404 -5.791 1.00 0.00 H new ATOM 0 HH TYR A 29 2.980 12.285 -6.941 1.00 0.00 H new ATOM 421 N THR A 30 -0.493 5.880 -5.366 1.00 0.00 N ATOM 422 CA THR A 30 0.628 5.077 -5.789 1.00 0.00 C ATOM 423 C THR A 30 0.165 3.745 -6.377 1.00 0.00 C ATOM 424 O THR A 30 0.672 3.302 -7.408 1.00 0.00 O ATOM 425 CB THR A 30 1.582 4.836 -4.608 1.00 0.00 C ATOM 426 OG1 THR A 30 1.801 6.070 -3.907 1.00 0.00 O ATOM 427 CG2 THR A 30 2.907 4.307 -5.100 1.00 0.00 C ATOM 0 H THR A 30 -0.912 5.594 -4.481 1.00 0.00 H new ATOM 0 HA THR A 30 1.159 5.622 -6.570 1.00 0.00 H new ATOM 0 HB THR A 30 1.130 4.103 -3.940 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.027 6.266 -3.339 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.571 4.142 -4.251 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.750 3.366 -5.626 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.359 5.031 -5.778 1.00 0.00 H new ATOM 435 N GLY A 31 -0.805 3.118 -5.730 1.00 0.00 N ATOM 436 CA GLY A 31 -1.310 1.848 -6.213 1.00 0.00 C ATOM 437 C GLY A 31 -1.210 0.758 -5.171 1.00 0.00 C ATOM 438 O GLY A 31 -0.197 0.069 -5.080 1.00 0.00 O ATOM 0 H GLY A 31 -1.252 3.464 -4.881 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.351 1.964 -6.515 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.752 1.551 -7.101 1.00 0.00 H new ATOM 442 N CYS A 32 -2.258 0.619 -4.371 1.00 0.00 N ATOM 443 CA CYS A 32 -2.316 -0.396 -3.330 1.00 0.00 C ATOM 444 C CYS A 32 -3.747 -0.501 -2.803 1.00 0.00 C ATOM 445 O CYS A 32 -4.521 0.451 -2.929 1.00 0.00 O ATOM 446 CB CYS A 32 -1.347 -0.034 -2.196 1.00 0.00 C ATOM 447 SG CYS A 32 -1.219 -1.289 -0.883 1.00 0.00 S ATOM 0 H CYS A 32 -3.090 1.206 -4.426 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.020 -1.361 -3.741 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.357 0.132 -2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.665 0.909 -1.750 1.00 0.00 H new ATOM 452 N ILE A 33 -4.112 -1.649 -2.241 1.00 0.00 N ATOM 453 CA ILE A 33 -5.450 -1.821 -1.688 1.00 0.00 C ATOM 454 C ILE A 33 -5.377 -2.030 -0.182 1.00 0.00 C ATOM 455 O ILE A 33 -4.428 -2.626 0.327 1.00 0.00 O ATOM 456 CB ILE A 33 -6.219 -2.994 -2.344 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.464 -4.314 -2.168 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.464 -2.704 -3.819 1.00 0.00 C ATOM 459 CD1 ILE A 33 -6.222 -5.521 -2.678 1.00 0.00 C ATOM 0 H ILE A 33 -3.507 -2.466 -2.157 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.002 -0.907 -1.907 1.00 0.00 H new ATOM 0 HB ILE A 33 -7.183 -3.094 -1.844 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.509 -4.249 -2.690 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.241 -4.456 -1.111 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -7.005 -3.536 -4.268 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.053 -1.792 -3.918 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.509 -2.575 -4.328 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.625 -6.419 -2.520 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.165 -5.613 -2.139 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.422 -5.402 -3.743 1.00 0.00 H new ATOM 471 N ILE A 34 -6.372 -1.530 0.527 1.00 0.00 N ATOM 472 CA ILE A 34 -6.364 -1.584 1.978 1.00 0.00 C ATOM 473 C ILE A 34 -7.581 -2.324 2.501 1.00 0.00 C ATOM 474 O ILE A 34 -8.716 -1.908 2.271 1.00 0.00 O ATOM 475 CB ILE A 34 -6.356 -0.174 2.599 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.230 0.666 2.001 1.00 0.00 C ATOM 477 CG2 ILE A 34 -6.210 -0.260 4.113 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.283 2.119 2.410 1.00 0.00 C ATOM 0 H ILE A 34 -7.195 -1.083 0.123 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.454 -2.111 2.263 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.306 0.309 2.371 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.272 0.245 2.306 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.276 0.600 0.914 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.206 0.745 4.536 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.045 -0.825 4.528 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.274 -0.761 4.360 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.454 2.657 1.950 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.226 2.555 2.081 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.207 2.195 3.495 1.00 0.00 H new ATOM 490 N ILE A 35 -7.339 -3.424 3.183 1.00 0.00 N ATOM 491 CA ILE A 35 -8.392 -4.098 3.923 1.00 0.00 C ATOM 492 C ILE A 35 -8.317 -3.674 5.387 1.00 0.00 C ATOM 493 O ILE A 35 -7.283 -3.842 6.036 1.00 0.00 O ATOM 494 CB ILE A 35 -8.326 -5.641 3.791 1.00 0.00 C ATOM 495 CG1 ILE A 35 -6.921 -6.168 4.109 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.754 -6.066 2.391 1.00 0.00 C ATOM 497 CD1 ILE A 35 -6.808 -7.676 4.053 1.00 0.00 C ATOM 0 H ILE A 35 -6.425 -3.872 3.242 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.349 -3.801 3.495 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.014 -6.074 4.517 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.212 -5.733 3.405 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.632 -5.828 5.103 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.704 -7.152 2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.776 -5.735 2.207 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.088 -5.616 1.655 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.786 -7.973 4.289 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.491 -8.119 4.777 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.065 -8.023 3.052 1.00 0.00 H new ATOM 509 N PRO A 36 -9.404 -3.086 5.912 1.00 0.00 N ATOM 510 CA PRO A 36 -9.423 -2.485 7.258 1.00 0.00 C ATOM 511 C PRO A 36 -9.223 -3.504 8.377 1.00 0.00 C ATOM 512 O PRO A 36 -9.009 -3.137 9.533 1.00 0.00 O ATOM 513 CB PRO A 36 -10.814 -1.855 7.351 1.00 0.00 C ATOM 514 CG PRO A 36 -11.639 -2.605 6.362 1.00 0.00 C ATOM 515 CD PRO A 36 -10.708 -2.959 5.238 1.00 0.00 C ATOM 0 HA PRO A 36 -8.605 -1.776 7.385 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.223 -1.946 8.357 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.783 -0.791 7.115 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.069 -3.501 6.810 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.470 -1.997 6.005 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.001 -3.888 4.749 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.691 -2.186 4.470 1.00 0.00 H new ATOM 523 N GLY A 37 -9.296 -4.773 8.024 1.00 0.00 N ATOM 524 CA GLY A 37 -9.071 -5.833 8.976 1.00 0.00 C ATOM 525 C GLY A 37 -8.491 -7.045 8.291 1.00 0.00 C ATOM 526 O GLY A 37 -8.609 -7.165 7.070 1.00 0.00 O ATOM 0 H GLY A 37 -9.511 -5.092 7.079 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.392 -5.490 9.757 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.010 -6.098 9.463 1.00 0.00 H new ATOM 530 N ALA A 38 -7.844 -7.912 9.071 1.00 0.00 N ATOM 531 CA ALA A 38 -7.248 -9.145 8.572 1.00 0.00 C ATOM 532 C ALA A 38 -5.953 -8.859 7.828 1.00 0.00 C ATOM 533 O ALA A 38 -5.780 -7.802 7.212 1.00 0.00 O ATOM 534 CB ALA A 38 -8.217 -9.937 7.698 1.00 0.00 C ATOM 0 H ALA A 38 -7.720 -7.774 10.074 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.017 -9.765 9.438 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.731 -10.848 7.348 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.101 -10.198 8.279 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.512 -9.331 6.841 1.00 0.00 H new ATOM 540 N THR A 39 -5.029 -9.787 7.941 1.00 0.00 N ATOM 541 CA THR A 39 -3.753 -9.688 7.257 1.00 0.00 C ATOM 542 C THR A 39 -3.910 -10.093 5.790 1.00 0.00 C ATOM 543 O THR A 39 -4.896 -10.734 5.425 1.00 0.00 O ATOM 544 CB THR A 39 -2.717 -10.591 7.945 1.00 0.00 C ATOM 545 OG1 THR A 39 -3.079 -10.773 9.323 1.00 0.00 O ATOM 546 CG2 THR A 39 -1.329 -9.979 7.876 1.00 0.00 C ATOM 0 H THR A 39 -5.137 -10.629 8.506 1.00 0.00 H new ATOM 0 HA THR A 39 -3.408 -8.655 7.302 1.00 0.00 H new ATOM 0 HB THR A 39 -2.704 -11.550 7.427 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.419 -11.350 9.761 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.616 -10.638 8.370 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.040 -9.849 6.833 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.333 -9.010 8.375 1.00 0.00 H new ATOM 554 N CYS A 40 -2.947 -9.726 4.953 1.00 0.00 N ATOM 555 CA CYS A 40 -3.022 -10.049 3.537 1.00 0.00 C ATOM 556 C CYS A 40 -2.583 -11.490 3.312 1.00 0.00 C ATOM 557 O CYS A 40 -1.655 -11.972 3.970 1.00 0.00 O ATOM 558 CB CYS A 40 -2.132 -9.107 2.713 1.00 0.00 C ATOM 559 SG CYS A 40 -2.457 -7.328 2.969 1.00 0.00 S ATOM 0 H CYS A 40 -2.112 -9.209 5.229 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.055 -9.925 3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.089 -9.310 2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.264 -9.338 1.656 1.00 0.00 H new ATOM 564 N PRO A 41 -3.264 -12.209 2.403 1.00 0.00 N ATOM 565 CA PRO A 41 -2.885 -13.573 2.032 1.00 0.00 C ATOM 566 C PRO A 41 -1.472 -13.624 1.471 1.00 0.00 C ATOM 567 O PRO A 41 -1.070 -12.730 0.725 1.00 0.00 O ATOM 568 CB PRO A 41 -3.897 -13.955 0.947 1.00 0.00 C ATOM 569 CG PRO A 41 -5.048 -13.029 1.145 1.00 0.00 C ATOM 570 CD PRO A 41 -4.464 -11.753 1.679 1.00 0.00 C ATOM 0 HA PRO A 41 -2.895 -14.248 2.888 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.468 -13.843 -0.049 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.207 -14.995 1.046 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.575 -12.855 0.207 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.772 -13.449 1.843 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.211 -11.059 0.877 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.161 -11.237 2.339 1.00 0.00 H new ATOM 578 N GLY A 42 -0.734 -14.678 1.813 1.00 0.00 N ATOM 579 CA GLY A 42 0.661 -14.796 1.406 1.00 0.00 C ATOM 580 C GLY A 42 0.853 -14.683 -0.094 1.00 0.00 C ATOM 581 O GLY A 42 1.899 -14.227 -0.562 1.00 0.00 O ATOM 0 H GLY A 42 -1.079 -15.460 2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.245 -14.020 1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.053 -15.755 1.746 1.00 0.00 H new ATOM 585 N ASP A 43 -0.165 -15.081 -0.844 1.00 0.00 N ATOM 586 CA ASP A 43 -0.138 -14.999 -2.300 1.00 0.00 C ATOM 587 C ASP A 43 0.075 -13.563 -2.777 1.00 0.00 C ATOM 588 O ASP A 43 0.883 -13.308 -3.671 1.00 0.00 O ATOM 589 CB ASP A 43 -1.447 -15.542 -2.875 1.00 0.00 C ATOM 590 CG ASP A 43 -1.588 -15.273 -4.360 1.00 0.00 C ATOM 591 OD1 ASP A 43 -1.005 -16.028 -5.163 1.00 0.00 O ATOM 592 OD2 ASP A 43 -2.281 -14.302 -4.731 1.00 0.00 O ATOM 0 H ASP A 43 -1.029 -15.468 -0.464 1.00 0.00 H new ATOM 0 HA ASP A 43 0.699 -15.601 -2.653 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.499 -16.616 -2.698 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.287 -15.090 -2.346 1.00 0.00 H new ATOM 597 N TYR A 44 -0.637 -12.628 -2.164 1.00 0.00 N ATOM 598 CA TYR A 44 -0.604 -11.237 -2.598 1.00 0.00 C ATOM 599 C TYR A 44 -0.022 -10.356 -1.496 1.00 0.00 C ATOM 600 O TYR A 44 -0.238 -9.144 -1.464 1.00 0.00 O ATOM 601 CB TYR A 44 -2.019 -10.778 -2.973 1.00 0.00 C ATOM 602 CG TYR A 44 -2.068 -9.524 -3.823 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.455 -9.484 -5.068 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.734 -8.384 -3.386 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.502 -8.349 -5.853 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.788 -7.244 -4.166 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.170 -7.232 -5.399 1.00 0.00 C ATOM 608 OH TYR A 44 -2.227 -6.101 -6.184 1.00 0.00 O ATOM 0 H TYR A 44 -1.245 -12.807 -1.365 1.00 0.00 H new ATOM 0 HA TYR A 44 0.035 -11.149 -3.477 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.519 -11.585 -3.509 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.585 -10.604 -2.058 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.932 -10.357 -5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.217 -8.389 -2.420 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.018 -8.337 -6.818 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.311 -6.368 -3.812 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.736 -5.405 -5.718 1.00 0.00 H new ATOM 618 N ALA A 45 0.725 -10.974 -0.592 1.00 0.00 N ATOM 619 CA ALA A 45 1.344 -10.240 0.497 1.00 0.00 C ATOM 620 C ALA A 45 2.672 -9.658 0.049 1.00 0.00 C ATOM 621 O ALA A 45 3.723 -10.279 0.195 1.00 0.00 O ATOM 622 CB ALA A 45 1.533 -11.129 1.717 1.00 0.00 C ATOM 0 H ALA A 45 0.915 -11.976 -0.592 1.00 0.00 H new ATOM 0 HA ALA A 45 0.681 -9.422 0.779 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.998 -10.554 2.518 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.564 -11.498 2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.173 -11.973 1.457 1.00 0.00 H new ATOM 628 N ASN A 46 2.613 -8.476 -0.532 1.00 0.00 N ATOM 629 CA ASN A 46 3.807 -7.790 -0.978 1.00 0.00 C ATOM 630 C ASN A 46 3.973 -6.503 -0.192 1.00 0.00 C ATOM 631 O ASN A 46 4.867 -6.452 0.680 1.00 0.00 O ATOM 632 CB ASN A 46 3.751 -7.484 -2.477 1.00 0.00 C ATOM 633 CG ASN A 46 3.602 -8.719 -3.351 1.00 0.00 C ATOM 634 OD1 ASN A 46 4.085 -9.858 -2.877 1.00 0.00 O flip ATOM 635 ND2 ASN A 46 3.053 -8.648 -4.451 1.00 0.00 N flip ATOM 636 OXT ASN A 46 3.176 -5.569 -0.402 1.00 0.00 O ATOM 0 H ASN A 46 1.745 -7.969 -0.706 1.00 0.00 H new ATOM 0 HA ASN A 46 4.662 -8.443 -0.804 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.915 -6.811 -2.670 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.659 -6.955 -2.764 1.00 0.00 H new ATOM 0 HD21 ASN A 46 2.693 -7.754 -4.784 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.959 -9.483 -5.029 1.00 0.00 H new TER 643 ASN A 46