USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 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 TRP N :NH3+ 171:sc= -0.0153 (180deg=-0.14) USER MOD Single : A 3 LYS NZ :NH3+ -153:sc= -0.0789 (180deg=-1.04) USER MOD Single : A 4 GLN : amide:sc= -0.222 K(o=-0.22,f=-1.2) USER MOD Single : A 5 SER OG : rot 170:sc= -2.37 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -2.46! C(o=-2.5!,f=-3!) USER MOD Single : A 14 GLN : amide:sc= -3.53! C(o=-3.5!,f=-11!) USER MOD Single : A 15 ASN : amide:sc= -1.04 X(o=-1,f=-0.62) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -50:sc= 0.536 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 7.878 -3.815 9.368 1.00 0.00 N ATOM 2 CA TRP A 1 8.210 -3.134 8.083 1.00 0.00 C ATOM 3 C TRP A 1 6.934 -2.635 7.404 1.00 0.00 C ATOM 4 O TRP A 1 6.852 -2.562 6.194 1.00 0.00 O ATOM 5 CB TRP A 1 8.886 -4.207 7.232 1.00 0.00 C ATOM 6 CG TRP A 1 9.899 -3.582 6.319 1.00 0.00 C ATOM 7 CD1 TRP A 1 10.883 -4.262 5.689 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.051 -2.183 5.920 1.00 0.00 C ATOM 9 NE1 TRP A 1 11.626 -3.378 4.930 1.00 0.00 N ATOM 10 CE2 TRP A 1 11.154 -2.087 5.038 1.00 0.00 C ATOM 11 CE3 TRP A 1 9.350 -1.001 6.230 1.00 0.00 C ATOM 12 CZ2 TRP A 1 11.546 -0.867 4.483 1.00 0.00 C ATOM 13 CZ3 TRP A 1 9.743 0.228 5.673 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.839 0.294 4.802 1.00 0.00 C ATOM 0 H1 TRP A 1 8.728 -4.281 9.744 1.00 0.00 H new ATOM 0 H2 TRP A 1 7.536 -3.113 10.055 1.00 0.00 H new ATOM 0 H3 TRP A 1 7.138 -4.527 9.203 1.00 0.00 H new ATOM 0 HA TRP A 1 8.851 -2.265 8.229 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.370 -4.941 7.876 1.00 0.00 H new ATOM 0 HB3 TRP A 1 8.138 -4.741 6.646 1.00 0.00 H new ATOM 0 HD1 TRP A 1 11.060 -5.325 5.766 1.00 0.00 H new ATOM 0 HE1 TRP A 1 12.427 -3.648 4.359 1.00 0.00 H new ATOM 0 HE3 TRP A 1 8.504 -1.040 6.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 12.391 -0.822 3.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 9.197 1.127 5.918 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.136 1.242 4.378 1.00 0.00 H new ATOM 27 N CYS A 2 5.941 -2.279 8.171 1.00 0.00 N ATOM 28 CA CYS A 2 4.682 -1.771 7.558 1.00 0.00 C ATOM 29 C CYS A 2 5.001 -0.580 6.651 1.00 0.00 C ATOM 30 O CYS A 2 6.117 -0.101 6.615 1.00 0.00 O ATOM 31 CB CYS A 2 3.792 -1.388 8.750 1.00 0.00 C ATOM 32 SG CYS A 2 3.931 0.374 9.165 1.00 0.00 S ATOM 0 H CYS A 2 5.946 -2.317 9.190 1.00 0.00 H new ATOM 0 HA CYS A 2 4.178 -2.501 6.925 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.754 -1.625 8.518 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.070 -1.988 9.617 1.00 0.00 H new ATOM 37 N LYS A 3 4.041 -0.097 5.916 1.00 0.00 N ATOM 38 CA LYS A 3 4.316 1.059 5.020 1.00 0.00 C ATOM 39 C LYS A 3 3.473 2.257 5.437 1.00 0.00 C ATOM 40 O LYS A 3 2.321 2.122 5.801 1.00 0.00 O ATOM 41 CB LYS A 3 3.920 0.585 3.623 1.00 0.00 C ATOM 42 CG LYS A 3 5.174 0.177 2.847 1.00 0.00 C ATOM 43 CD LYS A 3 5.188 -1.341 2.662 1.00 0.00 C ATOM 44 CE LYS A 3 6.594 -1.791 2.262 1.00 0.00 C ATOM 45 NZ LYS A 3 6.969 -0.921 1.109 1.00 0.00 N ATOM 0 H LYS A 3 3.084 -0.449 5.896 1.00 0.00 H new ATOM 0 HA LYS A 3 5.359 1.373 5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.234 -0.259 3.695 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.394 1.380 3.093 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.191 0.672 1.876 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.067 0.497 3.384 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.886 -1.834 3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.469 -1.632 1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.295 -1.674 3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.606 -2.844 1.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.653 -1.420 0.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.119 -0.695 0.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.396 -0.041 1.463 1.00 0.00 H new ATOM 59 N GLN A 4 4.029 3.434 5.374 1.00 0.00 N ATOM 60 CA GLN A 4 3.250 4.633 5.749 1.00 0.00 C ATOM 61 C GLN A 4 1.986 4.674 4.904 1.00 0.00 C ATOM 62 O GLN A 4 2.026 4.435 3.717 1.00 0.00 O ATOM 63 CB GLN A 4 4.162 5.796 5.397 1.00 0.00 C ATOM 64 CG GLN A 4 3.680 7.064 6.105 1.00 0.00 C ATOM 65 CD GLN A 4 3.092 8.036 5.082 1.00 0.00 C ATOM 66 OE1 GLN A 4 1.909 8.001 4.802 1.00 0.00 O ATOM 67 NE2 GLN A 4 3.872 8.912 4.513 1.00 0.00 N ATOM 0 H GLN A 4 4.989 3.612 5.079 1.00 0.00 H new ATOM 0 HA GLN A 4 2.952 4.652 6.797 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.186 5.570 5.693 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.169 5.951 4.318 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.929 6.811 6.853 1.00 0.00 H new ATOM 0 HG3 GLN A 4 4.510 7.535 6.633 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.864 8.941 4.748 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.490 9.569 3.832 1.00 0.00 H new ATOM 76 N SER A 5 0.866 4.966 5.486 1.00 0.00 N ATOM 77 CA SER A 5 -0.369 5.004 4.667 1.00 0.00 C ATOM 78 C SER A 5 -0.229 6.074 3.585 1.00 0.00 C ATOM 79 O SER A 5 -0.436 7.248 3.820 1.00 0.00 O ATOM 80 CB SER A 5 -1.497 5.343 5.641 1.00 0.00 C ATOM 81 OG SER A 5 -2.542 6.003 4.937 1.00 0.00 O ATOM 0 H SER A 5 0.750 5.177 6.477 1.00 0.00 H new ATOM 0 HA SER A 5 -0.566 4.060 4.159 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.875 4.434 6.108 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.123 5.981 6.442 1.00 0.00 H new ATOM 0 HG SER A 5 -3.329 6.078 5.516 1.00 0.00 H new ATOM 87 N GLY A 6 0.129 5.665 2.401 1.00 0.00 N ATOM 88 CA GLY A 6 0.297 6.634 1.282 1.00 0.00 C ATOM 89 C GLY A 6 1.528 6.250 0.451 1.00 0.00 C ATOM 90 O GLY A 6 1.819 6.858 -0.561 1.00 0.00 O ATOM 0 H GLY A 6 0.314 4.692 2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.593 6.637 0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.412 7.644 1.676 1.00 0.00 H new ATOM 94 N GLU A 7 2.256 5.248 0.871 1.00 0.00 N ATOM 95 CA GLU A 7 3.473 4.828 0.106 1.00 0.00 C ATOM 96 C GLU A 7 3.083 4.009 -1.131 1.00 0.00 C ATOM 97 O GLU A 7 1.948 3.636 -1.305 1.00 0.00 O ATOM 98 CB GLU A 7 4.260 3.957 1.080 1.00 0.00 C ATOM 99 CG GLU A 7 4.548 4.744 2.360 1.00 0.00 C ATOM 100 CD GLU A 7 5.888 5.469 2.227 1.00 0.00 C ATOM 101 OE1 GLU A 7 5.936 6.463 1.521 1.00 0.00 O ATOM 102 OE2 GLU A 7 6.846 5.017 2.833 1.00 0.00 O ATOM 0 H GLU A 7 2.062 4.701 1.710 1.00 0.00 H new ATOM 0 HA GLU A 7 4.045 5.684 -0.250 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.694 3.056 1.316 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.195 3.636 0.621 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.750 5.464 2.543 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.572 4.070 3.216 1.00 0.00 H new ATOM 109 N MET A 8 4.023 3.713 -1.989 1.00 0.00 N ATOM 110 CA MET A 8 3.691 2.904 -3.202 1.00 0.00 C ATOM 111 C MET A 8 3.322 1.479 -2.780 1.00 0.00 C ATOM 112 O MET A 8 4.152 0.731 -2.301 1.00 0.00 O ATOM 113 CB MET A 8 4.962 2.905 -4.052 1.00 0.00 C ATOM 114 CG MET A 8 6.091 2.217 -3.285 1.00 0.00 C ATOM 115 SD MET A 8 6.462 0.625 -4.062 1.00 0.00 S ATOM 116 CE MET A 8 8.264 0.739 -3.955 1.00 0.00 C ATOM 0 H MET A 8 5.000 3.993 -1.905 1.00 0.00 H new ATOM 0 HA MET A 8 2.844 3.310 -3.755 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.782 2.389 -4.995 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.246 3.928 -4.298 1.00 0.00 H new ATOM 0 HG2 MET A 8 6.980 2.848 -3.281 1.00 0.00 H new ATOM 0 HG3 MET A 8 5.801 2.068 -2.245 1.00 0.00 H new ATOM 0 HE1 MET A 8 8.711 -0.157 -4.386 1.00 0.00 H new ATOM 0 HE2 MET A 8 8.606 1.616 -4.505 1.00 0.00 H new ATOM 0 HE3 MET A 8 8.562 0.827 -2.910 1.00 0.00 H new ATOM 126 N CYS A 9 2.082 1.103 -2.932 1.00 0.00 N ATOM 127 CA CYS A 9 1.662 -0.267 -2.513 1.00 0.00 C ATOM 128 C CYS A 9 1.214 -1.107 -3.701 1.00 0.00 C ATOM 129 O CYS A 9 1.333 -0.718 -4.847 1.00 0.00 O ATOM 130 CB CYS A 9 0.479 -0.038 -1.588 1.00 0.00 C ATOM 131 SG CYS A 9 -0.869 0.694 -2.547 1.00 0.00 S ATOM 0 H CYS A 9 1.342 1.683 -3.327 1.00 0.00 H new ATOM 0 HA CYS A 9 2.486 -0.804 -2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.159 -0.980 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.762 0.622 -0.768 1.00 0.00 H new ATOM 136 N ASN A 10 0.686 -2.262 -3.417 1.00 0.00 N ATOM 137 CA ASN A 10 0.206 -3.162 -4.492 1.00 0.00 C ATOM 138 C ASN A 10 -1.250 -3.548 -4.221 1.00 0.00 C ATOM 139 O ASN A 10 -1.679 -3.615 -3.085 1.00 0.00 O ATOM 140 CB ASN A 10 1.114 -4.380 -4.394 1.00 0.00 C ATOM 141 CG ASN A 10 2.565 -3.965 -4.650 1.00 0.00 C ATOM 142 OD1 ASN A 10 3.439 -4.253 -3.857 1.00 0.00 O ATOM 143 ND2 ASN A 10 2.860 -3.296 -5.730 1.00 0.00 N ATOM 0 H ASN A 10 0.566 -2.624 -2.471 1.00 0.00 H new ATOM 0 HA ASN A 10 0.238 -2.707 -5.482 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.024 -4.834 -3.407 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.808 -5.133 -5.120 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.824 -3.015 -5.908 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.127 -3.054 -6.396 1.00 0.00 H new ATOM 150 N LEU A 11 -2.019 -3.796 -5.244 1.00 0.00 N ATOM 151 CA LEU A 11 -3.446 -4.169 -5.021 1.00 0.00 C ATOM 152 C LEU A 11 -3.552 -5.609 -4.514 1.00 0.00 C ATOM 153 O LEU A 11 -4.591 -6.036 -4.050 1.00 0.00 O ATOM 154 CB LEU A 11 -4.116 -4.032 -6.387 1.00 0.00 C ATOM 155 CG LEU A 11 -5.172 -2.927 -6.326 1.00 0.00 C ATOM 156 CD1 LEU A 11 -5.436 -2.395 -7.736 1.00 0.00 C ATOM 157 CD2 LEU A 11 -6.469 -3.489 -5.741 1.00 0.00 C ATOM 0 H LEU A 11 -1.725 -3.757 -6.220 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.919 -3.536 -4.270 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.371 -3.797 -7.148 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.578 -4.977 -6.674 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.811 -2.116 -5.693 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.188 -1.608 -7.693 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.512 -1.992 -8.152 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.795 -3.206 -8.369 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.220 -2.701 -5.698 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.831 -4.301 -6.372 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.281 -3.866 -4.736 1.00 0.00 H new ATOM 169 N LEU A 12 -2.492 -6.365 -4.597 1.00 0.00 N ATOM 170 CA LEU A 12 -2.549 -7.774 -4.116 1.00 0.00 C ATOM 171 C LEU A 12 -1.552 -7.992 -2.978 1.00 0.00 C ATOM 172 O LEU A 12 -1.906 -8.450 -1.910 1.00 0.00 O ATOM 173 CB LEU A 12 -2.172 -8.625 -5.328 1.00 0.00 C ATOM 174 CG LEU A 12 -3.432 -8.952 -6.131 1.00 0.00 C ATOM 175 CD1 LEU A 12 -4.456 -9.633 -5.222 1.00 0.00 C ATOM 176 CD2 LEU A 12 -4.025 -7.655 -6.688 1.00 0.00 C ATOM 0 H LEU A 12 -1.592 -6.069 -4.976 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.533 -8.033 -3.726 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.457 -8.090 -5.954 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.686 -9.545 -5.003 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.178 -9.622 -6.953 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.353 -9.866 -5.795 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.032 -10.554 -4.822 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.713 -8.965 -4.400 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.924 -7.883 -7.261 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.279 -6.988 -5.864 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.295 -7.170 -7.335 1.00 0.00 H new ATOM 188 N ASP A 13 -0.308 -7.669 -3.195 1.00 0.00 N ATOM 189 CA ASP A 13 0.706 -7.862 -2.120 1.00 0.00 C ATOM 190 C ASP A 13 1.031 -6.526 -1.448 1.00 0.00 C ATOM 191 O ASP A 13 2.177 -6.137 -1.342 1.00 0.00 O ATOM 192 CB ASP A 13 1.939 -8.422 -2.826 1.00 0.00 C ATOM 193 CG ASP A 13 2.303 -7.525 -4.011 1.00 0.00 C ATOM 194 OD1 ASP A 13 3.021 -6.560 -3.799 1.00 0.00 O ATOM 195 OD2 ASP A 13 1.859 -7.817 -5.108 1.00 0.00 O ATOM 0 H ASP A 13 0.050 -7.281 -4.067 1.00 0.00 H new ATOM 0 HA ASP A 13 0.349 -8.531 -1.337 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.775 -8.478 -2.129 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.743 -9.437 -3.172 1.00 0.00 H new ATOM 200 N GLN A 14 0.035 -5.827 -0.983 1.00 0.00 N ATOM 201 CA GLN A 14 0.294 -4.528 -0.306 1.00 0.00 C ATOM 202 C GLN A 14 0.740 -4.778 1.138 1.00 0.00 C ATOM 203 O GLN A 14 0.453 -5.806 1.717 1.00 0.00 O ATOM 204 CB GLN A 14 -1.051 -3.779 -0.382 1.00 0.00 C ATOM 205 CG GLN A 14 -1.371 -3.083 0.951 1.00 0.00 C ATOM 206 CD GLN A 14 -1.835 -4.124 1.973 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.215 -4.300 3.002 1.00 0.00 O ATOM 208 NE2 GLN A 14 -2.907 -4.827 1.729 1.00 0.00 N ATOM 0 H GLN A 14 -0.946 -6.099 -1.042 1.00 0.00 H new ATOM 0 HA GLN A 14 1.092 -3.947 -0.769 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.015 -3.040 -1.183 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.848 -4.480 -0.631 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.489 -2.562 1.322 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.147 -2.332 0.804 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.428 -4.679 0.865 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.224 -5.524 2.403 1.00 0.00 H new ATOM 217 N ASN A 15 1.436 -3.845 1.719 1.00 0.00 N ATOM 218 CA ASN A 15 1.898 -4.027 3.123 1.00 0.00 C ATOM 219 C ASN A 15 1.680 -2.739 3.922 1.00 0.00 C ATOM 220 O ASN A 15 2.545 -2.299 4.652 1.00 0.00 O ATOM 221 CB ASN A 15 3.389 -4.345 3.009 1.00 0.00 C ATOM 222 CG ASN A 15 3.610 -5.375 1.899 1.00 0.00 C ATOM 223 OD1 ASN A 15 4.257 -5.091 0.911 1.00 0.00 O ATOM 224 ND2 ASN A 15 3.096 -6.570 2.021 1.00 0.00 N ATOM 0 H ASN A 15 1.706 -2.963 1.284 1.00 0.00 H new ATOM 0 HA ASN A 15 1.352 -4.816 3.641 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.950 -3.436 2.792 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.762 -4.731 3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.238 -7.264 1.287 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.553 -6.809 2.850 1.00 0.00 H new ATOM 231 N CYS A 16 0.529 -2.130 3.792 1.00 0.00 N ATOM 232 CA CYS A 16 0.268 -0.874 4.551 1.00 0.00 C ATOM 233 C CYS A 16 0.333 -1.152 6.051 1.00 0.00 C ATOM 234 O CYS A 16 0.254 -2.283 6.487 1.00 0.00 O ATOM 235 CB CYS A 16 -1.146 -0.440 4.166 1.00 0.00 C ATOM 236 SG CYS A 16 -1.341 -0.466 2.366 1.00 0.00 S ATOM 0 H CYS A 16 -0.236 -2.447 3.196 1.00 0.00 H new ATOM 0 HA CYS A 16 1.004 -0.104 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.876 -1.104 4.628 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.342 0.563 4.546 1.00 0.00 H new ATOM 241 N CYS A 17 0.482 -0.130 6.841 1.00 0.00 N ATOM 242 CA CYS A 17 0.558 -0.328 8.312 1.00 0.00 C ATOM 243 C CYS A 17 -0.805 -0.744 8.874 1.00 0.00 C ATOM 244 O CYS A 17 -0.903 -1.670 9.655 1.00 0.00 O ATOM 245 CB CYS A 17 0.991 1.028 8.869 1.00 0.00 C ATOM 246 SG CYS A 17 2.223 0.779 10.172 1.00 0.00 S ATOM 0 H CYS A 17 0.555 0.839 6.530 1.00 0.00 H new ATOM 0 HA CYS A 17 1.254 -1.121 8.586 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.408 1.644 8.072 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.128 1.562 9.267 1.00 0.00 H new ATOM 251 N ASP A 18 -1.856 -0.077 8.489 1.00 0.00 N ATOM 252 CA ASP A 18 -3.202 -0.455 9.016 1.00 0.00 C ATOM 253 C ASP A 18 -4.323 0.085 8.120 1.00 0.00 C ATOM 254 O ASP A 18 -5.252 0.712 8.592 1.00 0.00 O ATOM 255 CB ASP A 18 -3.276 0.188 10.402 1.00 0.00 C ATOM 256 CG ASP A 18 -3.333 1.710 10.259 1.00 0.00 C ATOM 257 OD1 ASP A 18 -2.766 2.217 9.304 1.00 0.00 O ATOM 258 OD2 ASP A 18 -3.942 2.343 11.105 1.00 0.00 O ATOM 0 H ASP A 18 -1.845 0.708 7.838 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.330 -1.537 9.049 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.157 -0.171 10.934 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.407 -0.099 10.994 1.00 0.00 H new ATOM 263 N GLY A 19 -4.260 -0.156 6.836 1.00 0.00 N ATOM 264 CA GLY A 19 -5.335 0.343 5.940 1.00 0.00 C ATOM 265 C GLY A 19 -5.476 -0.593 4.740 1.00 0.00 C ATOM 266 O GLY A 19 -5.825 -1.749 4.874 1.00 0.00 O ATOM 0 H GLY A 19 -3.513 -0.675 6.375 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.278 0.399 6.483 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.101 1.352 5.602 1.00 0.00 H new ATOM 270 N TYR A 20 -5.210 -0.097 3.568 1.00 0.00 N ATOM 271 CA TYR A 20 -5.325 -0.936 2.348 1.00 0.00 C ATOM 272 C TYR A 20 -4.527 -0.307 1.217 1.00 0.00 C ATOM 273 O TYR A 20 -3.934 0.736 1.369 1.00 0.00 O ATOM 274 CB TYR A 20 -6.807 -0.920 2.000 1.00 0.00 C ATOM 275 CG TYR A 20 -7.456 -2.189 2.502 1.00 0.00 C ATOM 276 CD1 TYR A 20 -7.107 -3.426 1.942 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.401 -2.130 3.530 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.707 -4.600 2.411 1.00 0.00 C ATOM 279 CE2 TYR A 20 -9.002 -3.304 4.000 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.655 -4.539 3.439 1.00 0.00 C ATOM 281 OH TYR A 20 -9.247 -5.697 3.902 1.00 0.00 O ATOM 0 H TYR A 20 -4.914 0.865 3.402 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.946 -1.946 2.502 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.288 -0.051 2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.937 -0.834 0.921 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.375 -3.473 1.149 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.668 -1.177 3.963 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.439 -5.553 1.980 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.732 -3.257 4.794 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.880 -5.477 4.617 1.00 0.00 H new ATOM 291 N CYS A 21 -4.518 -0.916 0.077 1.00 0.00 N ATOM 292 CA CYS A 21 -3.765 -0.317 -1.051 1.00 0.00 C ATOM 293 C CYS A 21 -4.715 -0.007 -2.206 1.00 0.00 C ATOM 294 O CYS A 21 -5.112 -0.885 -2.947 1.00 0.00 O ATOM 295 CB CYS A 21 -2.750 -1.377 -1.477 1.00 0.00 C ATOM 296 SG CYS A 21 -2.012 -0.890 -3.050 1.00 0.00 S ATOM 0 H CYS A 21 -4.994 -1.795 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.279 0.616 -0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.977 -1.484 -0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.238 -2.347 -1.575 1.00 0.00 H new ATOM 301 N ILE A 22 -5.073 1.233 -2.384 1.00 0.00 N ATOM 302 CA ILE A 22 -5.981 1.573 -3.513 1.00 0.00 C ATOM 303 C ILE A 22 -5.159 2.147 -4.663 1.00 0.00 C ATOM 304 O ILE A 22 -4.231 2.899 -4.451 1.00 0.00 O ATOM 305 CB ILE A 22 -6.970 2.602 -2.965 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.210 3.692 -2.175 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.003 1.892 -2.082 1.00 0.00 C ATOM 308 CD1 ILE A 22 -6.413 3.542 -0.662 1.00 0.00 C ATOM 0 H ILE A 22 -4.780 2.019 -1.803 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.513 0.703 -3.898 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.495 3.089 -3.787 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.146 3.635 -2.407 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.553 4.677 -2.492 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.710 2.623 -1.689 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.539 1.150 -2.674 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.495 1.397 -1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.863 4.326 -0.142 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.474 3.626 -0.427 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.046 2.567 -0.341 1.00 0.00 H new ATOM 320 N VAL A 23 -5.474 1.776 -5.875 1.00 0.00 N ATOM 321 CA VAL A 23 -4.690 2.276 -7.042 1.00 0.00 C ATOM 322 C VAL A 23 -3.223 1.871 -6.884 1.00 0.00 C ATOM 323 O VAL A 23 -2.799 0.841 -7.368 1.00 0.00 O ATOM 324 CB VAL A 23 -4.846 3.798 -7.022 1.00 0.00 C ATOM 325 CG1 VAL A 23 -3.809 4.429 -7.953 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.249 4.172 -7.501 1.00 0.00 C ATOM 0 H VAL A 23 -6.242 1.147 -6.108 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.039 1.860 -7.987 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.696 4.165 -6.007 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.920 5.513 -7.939 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.807 4.162 -7.616 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.960 4.062 -8.968 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.361 5.256 -7.487 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.397 3.805 -8.517 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.991 3.722 -6.841 1.00 0.00 H new ATOM 336 N LEU A 24 -2.446 2.668 -6.205 1.00 0.00 N ATOM 337 CA LEU A 24 -1.009 2.321 -6.011 1.00 0.00 C ATOM 338 C LEU A 24 -0.453 3.037 -4.784 1.00 0.00 C ATOM 339 O LEU A 24 0.708 3.386 -4.726 1.00 0.00 O ATOM 340 CB LEU A 24 -0.312 2.802 -7.279 1.00 0.00 C ATOM 341 CG LEU A 24 -0.080 1.613 -8.206 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.268 2.059 -9.656 1.00 0.00 C ATOM 343 CD2 LEU A 24 1.341 1.085 -8.007 1.00 0.00 C ATOM 0 H LEU A 24 -2.743 3.544 -5.776 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.860 1.254 -5.846 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.921 3.555 -7.779 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.638 3.274 -7.029 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.793 0.822 -7.976 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.103 1.212 -10.322 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.282 2.435 -9.792 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.447 2.848 -9.889 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.509 0.235 -8.668 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.058 1.873 -8.239 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.470 0.770 -6.972 1.00 0.00 H new ATOM 355 N VAL A 25 -1.277 3.248 -3.803 1.00 0.00 N ATOM 356 CA VAL A 25 -0.803 3.935 -2.570 1.00 0.00 C ATOM 357 C VAL A 25 -1.478 3.334 -1.332 1.00 0.00 C ATOM 358 O VAL A 25 -2.659 3.035 -1.331 1.00 0.00 O ATOM 359 CB VAL A 25 -1.181 5.420 -2.711 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.082 6.242 -2.969 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.166 5.635 -3.870 1.00 0.00 C ATOM 0 H VAL A 25 -2.260 2.975 -3.799 1.00 0.00 H new ATOM 0 HA VAL A 25 0.274 3.815 -2.450 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.660 5.740 -1.786 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.183 7.295 -3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.773 6.120 -2.135 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.558 5.899 -3.887 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.414 6.694 -3.945 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.709 5.303 -4.802 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.074 5.061 -3.687 1.00 0.00 H new ATOM 371 N CYS A 26 -0.726 3.158 -0.281 1.00 0.00 N ATOM 372 CA CYS A 26 -1.295 2.583 0.969 1.00 0.00 C ATOM 373 C CYS A 26 -2.154 3.630 1.681 1.00 0.00 C ATOM 374 O CYS A 26 -1.941 4.817 1.543 1.00 0.00 O ATOM 375 CB CYS A 26 -0.078 2.233 1.826 1.00 0.00 C ATOM 376 SG CYS A 26 0.304 0.471 1.664 1.00 0.00 S ATOM 0 H CYS A 26 0.266 3.390 -0.235 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.929 1.717 0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.780 2.830 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.275 2.477 2.870 1.00 0.00 H new ATOM 381 N THR A 27 -3.115 3.202 2.444 1.00 0.00 N ATOM 382 CA THR A 27 -3.978 4.180 3.171 1.00 0.00 C ATOM 383 C THR A 27 -4.141 3.756 4.632 1.00 0.00 C ATOM 384 O THR A 27 -3.242 3.108 5.143 1.00 0.00 O ATOM 385 CB THR A 27 -5.323 4.148 2.446 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.140 5.213 2.915 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.021 2.814 2.710 1.00 0.00 C ATOM 388 OXT THR A 27 -5.163 4.084 5.214 1.00 0.00 O ATOM 0 H THR A 27 -3.344 2.220 2.599 1.00 0.00 H new ATOM 0 HA THR A 27 -3.548 5.182 3.178 1.00 0.00 H new ATOM 0 HB THR A 27 -5.157 4.261 1.375 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.158 5.205 3.895 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.979 2.796 2.191 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.396 1.998 2.347 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.186 2.695 3.781 1.00 0.00 H new TER 396 THR A 27