USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 CYS N :NH3+ -143:sc= 0.252 (180deg=0.0361) USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0557) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0285 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -90:sc= -0.148 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.504 1.581 -5.874 1.00 0.00 N ATOM 2 CA CYS A 1 6.547 1.892 -4.789 1.00 0.00 C ATOM 3 C CYS A 1 5.280 2.622 -5.294 1.00 0.00 C ATOM 4 O CYS A 1 5.003 2.735 -6.494 1.00 0.00 O ATOM 5 CB CYS A 1 7.269 2.664 -3.679 1.00 0.00 C ATOM 6 SG CYS A 1 7.924 4.226 -4.304 1.00 0.00 S ATOM 0 H1 CYS A 1 7.945 0.657 -5.694 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.000 1.553 -6.784 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.240 2.315 -5.909 1.00 0.00 H new ATOM 0 HA CYS A 1 6.180 0.952 -4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.580 2.857 -2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 1 8.082 2.058 -3.278 1.00 0.00 H new ATOM 13 N ILE A 2 4.488 3.066 -4.302 1.00 0.00 N ATOM 14 CA ILE A 2 3.159 3.679 -4.521 1.00 0.00 C ATOM 15 C ILE A 2 3.087 5.111 -3.879 1.00 0.00 C ATOM 16 O ILE A 2 3.543 5.263 -2.739 1.00 0.00 O ATOM 17 CB ILE A 2 2.033 2.740 -3.996 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.073 1.278 -4.535 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.599 3.287 -4.247 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.249 0.332 -3.670 1.00 0.00 C ATOM 0 H ILE A 2 4.751 3.011 -3.318 1.00 0.00 H new ATOM 0 HA ILE A 2 3.004 3.806 -5.592 1.00 0.00 H new ATOM 0 HB ILE A 2 2.252 2.719 -2.928 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.695 1.257 -5.557 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.106 0.932 -4.570 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.133 2.581 -3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.483 4.247 -3.744 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.441 3.417 -5.318 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.303 -0.676 -4.080 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.643 0.332 -2.654 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.210 0.663 -3.657 1.00 0.00 H new ATOM 32 N PRO A 3 2.475 6.159 -4.516 1.00 0.00 N ATOM 33 CA PRO A 3 2.273 7.492 -3.879 1.00 0.00 C ATOM 34 C PRO A 3 1.156 7.463 -2.778 1.00 0.00 C ATOM 35 O PRO A 3 0.495 6.437 -2.588 1.00 0.00 O ATOM 36 CB PRO A 3 1.956 8.371 -5.104 1.00 0.00 C ATOM 37 CG PRO A 3 1.273 7.452 -6.119 1.00 0.00 C ATOM 38 CD PRO A 3 1.856 6.061 -5.856 1.00 0.00 C ATOM 0 HA PRO A 3 3.126 7.865 -3.312 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.305 9.201 -4.830 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.866 8.803 -5.520 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.191 7.457 -5.989 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.472 7.776 -7.140 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.080 5.296 -5.878 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.592 5.791 -6.613 1.00 0.00 H new ATOM 46 N LYS A 4 0.936 8.567 -2.032 1.00 0.00 N ATOM 47 CA LYS A 4 -0.029 8.541 -0.896 1.00 0.00 C ATOM 48 C LYS A 4 -1.510 8.597 -1.335 1.00 0.00 C ATOM 49 O LYS A 4 -1.916 9.258 -2.296 1.00 0.00 O ATOM 50 CB LYS A 4 0.273 9.617 0.173 1.00 0.00 C ATOM 51 CG LYS A 4 0.093 8.940 1.557 1.00 0.00 C ATOM 52 CD LYS A 4 0.129 9.778 2.822 1.00 0.00 C ATOM 53 CE LYS A 4 -0.295 11.263 2.806 1.00 0.00 C ATOM 54 NZ LYS A 4 0.748 12.158 2.271 1.00 0.00 N ATOM 0 H LYS A 4 1.395 9.465 -2.183 1.00 0.00 H new ATOM 0 HA LYS A 4 0.121 7.565 -0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.287 10.000 0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.402 10.466 0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.864 8.418 1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.869 8.180 1.649 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.500 9.275 3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.151 9.742 3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.199 11.370 2.207 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.546 11.574 3.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.493 13.146 2.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.659 11.937 2.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.828 12.022 1.243 1.00 0.00 H new ATOM 68 N TRP A 5 -2.273 7.808 -0.561 1.00 0.00 N ATOM 69 CA TRP A 5 -3.726 7.520 -0.768 1.00 0.00 C ATOM 70 C TRP A 5 -4.025 6.995 -2.210 1.00 0.00 C ATOM 71 O TRP A 5 -4.815 7.540 -2.987 1.00 0.00 O ATOM 72 CB TRP A 5 -4.618 8.728 -0.343 1.00 0.00 C ATOM 73 CG TRP A 5 -4.566 8.945 1.177 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.431 9.469 1.821 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.278 8.283 2.163 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.403 9.152 3.186 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.561 8.416 3.380 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.387 7.400 2.077 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -4.959 7.676 4.520 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.772 6.700 3.220 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.070 6.836 4.423 1.00 0.00 C ATOM 0 H TRP A 5 -1.895 7.331 0.257 1.00 0.00 H new ATOM 0 HA TRP A 5 -3.997 6.700 -0.103 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.282 9.630 -0.854 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.648 8.551 -0.653 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.669 10.049 1.321 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.695 9.404 3.876 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.921 7.273 1.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.413 7.760 5.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.627 6.041 3.176 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.393 6.281 5.292 1.00 0.00 H new ATOM 92 N ASN A 6 -3.302 5.910 -2.518 1.00 0.00 N ATOM 93 CA ASN A 6 -3.271 5.240 -3.827 1.00 0.00 C ATOM 94 C ASN A 6 -3.124 3.744 -3.500 1.00 0.00 C ATOM 95 O ASN A 6 -2.359 3.309 -2.634 1.00 0.00 O ATOM 96 CB ASN A 6 -2.167 5.836 -4.736 1.00 0.00 C ATOM 97 CG ASN A 6 -2.139 5.317 -6.188 1.00 0.00 C ATOM 98 OD1 ASN A 6 -1.862 4.149 -6.456 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.394 6.180 -7.155 1.00 0.00 N ATOM 0 H ASN A 6 -2.697 5.455 -1.834 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.174 5.392 -4.419 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.288 6.919 -4.760 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.198 5.633 -4.279 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.362 5.879 -8.129 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.623 7.148 -6.928 1.00 0.00 H new ATOM 106 N ARG A 7 -3.879 2.965 -4.272 1.00 0.00 N ATOM 107 CA ARG A 7 -4.046 1.524 -4.060 1.00 0.00 C ATOM 108 C ARG A 7 -2.754 0.657 -4.014 1.00 0.00 C ATOM 109 O ARG A 7 -1.832 0.828 -4.815 1.00 0.00 O ATOM 110 CB ARG A 7 -5.066 1.026 -5.118 1.00 0.00 C ATOM 111 CG ARG A 7 -5.440 -0.438 -4.870 1.00 0.00 C ATOM 112 CD ARG A 7 -6.544 -0.994 -5.783 1.00 0.00 C ATOM 113 NE ARG A 7 -6.627 -2.469 -5.643 1.00 0.00 N ATOM 114 CZ ARG A 7 -7.388 -3.265 -6.417 1.00 0.00 C ATOM 115 NH1 ARG A 7 -8.240 -2.816 -7.337 1.00 0.00 N ATOM 116 NH2 ARG A 7 -7.283 -4.571 -6.256 1.00 0.00 N ATOM 0 H ARG A 7 -4.400 3.319 -5.074 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.412 1.390 -3.042 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.962 1.645 -5.084 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.642 1.133 -6.116 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.547 -1.050 -4.992 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.760 -0.544 -3.833 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.502 -0.542 -5.525 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.336 -0.730 -6.820 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.070 -2.909 -4.911 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.345 -1.813 -7.488 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.787 -3.475 -7.890 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.639 -4.949 -5.561 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.846 -5.202 -6.827 1.00 0.00 H new ATOM 130 N CYS A 8 -2.800 -0.313 -3.076 1.00 0.00 N ATOM 131 CA CYS A 8 -1.756 -1.318 -2.850 1.00 0.00 C ATOM 132 C CYS A 8 -2.364 -2.752 -2.816 1.00 0.00 C ATOM 133 O CYS A 8 -3.570 -2.955 -2.621 1.00 0.00 O ATOM 134 CB CYS A 8 -1.065 -0.925 -1.524 1.00 0.00 C ATOM 135 SG CYS A 8 0.333 -2.005 -1.202 1.00 0.00 S ATOM 0 H CYS A 8 -3.591 -0.416 -2.440 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.026 -1.339 -3.659 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.728 0.110 -1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.778 -0.988 -0.702 1.00 0.00 H new ATOM 140 N GLY A 9 -1.492 -3.756 -2.999 1.00 0.00 N ATOM 141 CA GLY A 9 -1.874 -5.165 -2.882 1.00 0.00 C ATOM 142 C GLY A 9 -0.641 -6.092 -2.906 1.00 0.00 C ATOM 143 O GLY A 9 -0.390 -6.634 -3.982 1.00 0.00 O ATOM 0 H GLY A 9 -0.509 -3.612 -3.231 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.426 -5.317 -1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.545 -5.430 -3.699 1.00 0.00 H new ATOM 147 N PRO A 10 0.131 -6.344 -1.806 1.00 0.00 N ATOM 148 CA PRO A 10 1.327 -7.232 -1.828 1.00 0.00 C ATOM 149 C PRO A 10 1.175 -8.717 -2.186 1.00 0.00 C ATOM 150 O PRO A 10 2.096 -9.297 -2.770 1.00 0.00 O ATOM 151 CB PRO A 10 1.884 -7.128 -0.394 1.00 0.00 C ATOM 152 CG PRO A 10 0.750 -6.570 0.464 1.00 0.00 C ATOM 153 CD PRO A 10 -0.082 -5.723 -0.490 1.00 0.00 C ATOM 0 HA PRO A 10 1.951 -6.881 -2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.204 -8.104 -0.029 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.755 -6.474 -0.361 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.155 -7.371 0.902 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.136 -5.972 1.289 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.136 -5.730 -0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.242 -4.682 -0.484 1.00 0.00 H new ATOM 161 N LYS A 11 0.053 -9.338 -1.801 1.00 0.00 N ATOM 162 CA LYS A 11 -0.267 -10.714 -2.215 1.00 0.00 C ATOM 163 C LYS A 11 -0.423 -10.880 -3.775 1.00 0.00 C ATOM 164 O LYS A 11 -0.321 -12.002 -4.275 1.00 0.00 O ATOM 165 CB LYS A 11 -1.545 -11.119 -1.456 1.00 0.00 C ATOM 166 CG LYS A 11 -1.517 -11.244 0.087 1.00 0.00 C ATOM 167 CD LYS A 11 -0.554 -12.293 0.684 1.00 0.00 C ATOM 168 CE LYS A 11 -0.912 -13.753 0.345 1.00 0.00 C ATOM 169 NZ LYS A 11 0.012 -14.699 0.995 1.00 0.00 N ATOM 0 H LYS A 11 -0.652 -8.909 -1.201 1.00 0.00 H new ATOM 0 HA LYS A 11 0.563 -11.375 -1.963 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.317 -10.393 -1.709 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.869 -12.081 -1.854 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.258 -10.270 0.502 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.526 -11.477 0.427 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.455 -12.087 0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.538 -12.178 1.768 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.933 -13.962 0.664 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.880 -13.895 -0.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.256 -15.673 0.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.983 -14.514 0.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.037 -14.579 2.027 1.00 0.00 H new ATOM 183 N MET A 12 -0.648 -9.761 -4.513 1.00 0.00 N ATOM 184 CA MET A 12 -0.689 -9.690 -5.970 1.00 0.00 C ATOM 185 C MET A 12 0.688 -9.182 -6.514 1.00 0.00 C ATOM 186 O MET A 12 1.425 -9.957 -7.130 1.00 0.00 O ATOM 187 CB MET A 12 -1.931 -8.839 -6.351 1.00 0.00 C ATOM 188 CG MET A 12 -2.255 -8.813 -7.851 1.00 0.00 C ATOM 189 SD MET A 12 -2.651 -10.469 -8.462 1.00 0.00 S ATOM 190 CE MET A 12 -4.416 -10.588 -8.097 1.00 0.00 C ATOM 0 H MET A 12 -0.811 -8.854 -4.076 1.00 0.00 H new ATOM 0 HA MET A 12 -0.816 -10.661 -6.448 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.797 -9.224 -5.813 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.772 -7.816 -6.010 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.096 -8.144 -8.033 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.405 -8.412 -8.403 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.790 -11.559 -8.422 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.574 -10.479 -7.024 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.951 -9.798 -8.625 1.00 0.00 H new ATOM 200 N ASP A 13 1.025 -7.898 -6.266 1.00 0.00 N ATOM 201 CA ASP A 13 2.231 -7.207 -6.800 1.00 0.00 C ATOM 202 C ASP A 13 3.579 -7.215 -6.062 1.00 0.00 C ATOM 203 O ASP A 13 4.641 -7.118 -6.685 1.00 0.00 O ATOM 204 CB ASP A 13 1.772 -5.756 -7.164 1.00 0.00 C ATOM 205 CG ASP A 13 1.071 -4.867 -6.107 1.00 0.00 C ATOM 206 OD1 ASP A 13 -0.050 -4.390 -6.270 1.00 0.00 O ATOM 207 OD2 ASP A 13 1.823 -4.684 -4.978 1.00 0.00 O ATOM 0 H ASP A 13 0.455 -7.293 -5.675 1.00 0.00 H new ATOM 0 HA ASP A 13 2.542 -7.837 -7.634 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.655 -5.215 -7.506 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.097 -5.836 -8.016 1.00 0.00 H new ATOM 213 N GLY A 14 3.514 -7.358 -4.761 1.00 0.00 N ATOM 214 CA GLY A 14 4.670 -7.254 -3.850 1.00 0.00 C ATOM 215 C GLY A 14 5.416 -5.906 -3.904 1.00 0.00 C ATOM 216 O GLY A 14 6.644 -5.869 -4.018 1.00 0.00 O ATOM 0 H GLY A 14 2.639 -7.556 -4.275 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.327 -7.423 -2.829 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.374 -8.052 -4.086 1.00 0.00 H new ATOM 220 N VAL A 15 4.627 -4.824 -3.840 1.00 0.00 N ATOM 221 CA VAL A 15 5.095 -3.448 -4.001 1.00 0.00 C ATOM 222 C VAL A 15 4.458 -2.664 -2.821 1.00 0.00 C ATOM 223 O VAL A 15 3.342 -2.152 -2.983 1.00 0.00 O ATOM 224 CB VAL A 15 4.737 -2.859 -5.407 1.00 0.00 C ATOM 225 CG1 VAL A 15 5.155 -1.383 -5.563 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.323 -3.650 -6.595 1.00 0.00 C ATOM 0 H VAL A 15 3.623 -4.887 -3.671 1.00 0.00 H new ATOM 0 HA VAL A 15 6.182 -3.380 -3.969 1.00 0.00 H new ATOM 0 HB VAL A 15 3.651 -2.943 -5.440 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.881 -1.030 -6.557 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.647 -0.779 -4.811 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.233 -1.294 -5.431 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.027 -3.174 -7.530 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.411 -3.663 -6.523 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.946 -4.672 -6.573 1.00 0.00 H new ATOM 236 N PRO A 16 5.122 -2.516 -1.642 1.00 0.00 N ATOM 237 CA PRO A 16 4.606 -1.658 -0.552 1.00 0.00 C ATOM 238 C PRO A 16 4.769 -0.148 -0.918 1.00 0.00 C ATOM 239 O PRO A 16 5.314 0.224 -1.967 1.00 0.00 O ATOM 240 CB PRO A 16 5.381 -2.164 0.677 1.00 0.00 C ATOM 241 CG PRO A 16 6.665 -2.769 0.118 1.00 0.00 C ATOM 242 CD PRO A 16 6.277 -3.342 -1.250 1.00 0.00 C ATOM 0 HA PRO A 16 3.535 -1.723 -0.360 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.598 -1.350 1.369 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.804 -2.906 1.229 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.446 -2.015 0.022 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.052 -3.547 0.775 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.093 -3.260 -1.968 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.014 -4.398 -1.185 1.00 0.00 H new ATOM 250 N CYS A 17 4.260 0.729 -0.052 1.00 0.00 N ATOM 251 CA CYS A 17 4.218 2.171 -0.319 1.00 0.00 C ATOM 252 C CYS A 17 5.586 2.842 -0.049 1.00 0.00 C ATOM 253 O CYS A 17 6.501 2.313 0.595 1.00 0.00 O ATOM 254 CB CYS A 17 3.069 2.714 0.471 1.00 0.00 C ATOM 255 SG CYS A 17 1.572 1.844 0.003 1.00 0.00 S ATOM 0 H CYS A 17 3.866 0.464 0.851 1.00 0.00 H new ATOM 0 HA CYS A 17 4.046 2.393 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.256 2.593 1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.957 3.782 0.286 1.00 0.00 H new ATOM 260 N CYS A 18 5.665 4.044 -0.606 1.00 0.00 N ATOM 261 CA CYS A 18 6.922 4.838 -0.631 1.00 0.00 C ATOM 262 C CYS A 18 7.196 5.635 0.651 1.00 0.00 C ATOM 263 O CYS A 18 6.382 6.476 1.000 1.00 0.00 O ATOM 264 CB CYS A 18 7.007 5.809 -1.832 1.00 0.00 C ATOM 265 SG CYS A 18 8.482 5.360 -2.766 1.00 0.00 S ATOM 0 H CYS A 18 4.875 4.508 -1.054 1.00 0.00 H new ATOM 0 HA CYS A 18 7.689 4.069 -0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.116 5.731 -2.456 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.066 6.842 -1.490 1.00 0.00 H new ATOM 270 N GLU A 19 8.380 5.488 1.271 1.00 0.00 N ATOM 271 CA GLU A 19 8.759 6.227 2.519 1.00 0.00 C ATOM 272 C GLU A 19 8.523 7.776 2.415 1.00 0.00 C ATOM 273 O GLU A 19 8.946 8.348 1.404 1.00 0.00 O ATOM 274 CB GLU A 19 10.217 5.905 2.931 1.00 0.00 C ATOM 275 CG GLU A 19 10.335 4.555 3.667 1.00 0.00 C ATOM 276 CD GLU A 19 11.783 4.111 3.884 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.427 4.372 4.899 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.270 3.395 2.821 1.00 0.00 O ATOM 0 H GLU A 19 9.109 4.859 0.934 1.00 0.00 H new ATOM 0 HA GLU A 19 8.091 5.873 3.304 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.848 5.887 2.042 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.594 6.700 3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.836 4.631 4.633 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.809 3.790 3.096 1.00 0.00 H new ATOM 286 N PRO A 20 7.848 8.484 3.371 1.00 0.00 N ATOM 287 CA PRO A 20 7.365 7.941 4.686 1.00 0.00 C ATOM 288 C PRO A 20 6.099 7.015 4.778 1.00 0.00 C ATOM 289 O PRO A 20 5.695 6.634 5.880 1.00 0.00 O ATOM 290 CB PRO A 20 7.058 9.281 5.398 1.00 0.00 C ATOM 291 CG PRO A 20 6.464 10.163 4.294 1.00 0.00 C ATOM 292 CD PRO A 20 7.346 9.847 3.093 1.00 0.00 C ATOM 0 HA PRO A 20 8.109 7.246 5.075 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.355 9.144 6.220 1.00 0.00 H new ATOM 0 HB3 PRO A 20 7.960 9.724 5.820 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.419 9.921 4.102 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.503 11.220 4.557 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.781 9.883 2.162 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.163 10.562 2.998 1.00 0.00 H new ATOM 300 N TYR A 21 5.497 6.657 3.639 1.00 0.00 N ATOM 301 CA TYR A 21 4.233 5.906 3.530 1.00 0.00 C ATOM 302 C TYR A 21 4.398 4.400 3.833 1.00 0.00 C ATOM 303 O TYR A 21 5.505 3.862 3.964 1.00 0.00 O ATOM 304 CB TYR A 21 3.606 6.101 2.102 1.00 0.00 C ATOM 305 CG TYR A 21 3.640 7.472 1.401 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.573 8.646 2.152 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.870 7.547 0.023 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.747 9.884 1.547 1.00 0.00 C ATOM 309 CE2 TYR A 21 4.058 8.788 -0.581 1.00 0.00 C ATOM 310 CZ TYR A 21 4.006 9.954 0.179 1.00 0.00 C ATOM 311 OH TYR A 21 4.193 11.172 -0.421 1.00 0.00 O ATOM 0 H TYR A 21 5.890 6.890 2.727 1.00 0.00 H new ATOM 0 HA TYR A 21 3.562 6.311 4.288 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.098 5.391 1.438 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.560 5.803 2.169 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.384 8.592 3.214 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.902 6.645 -0.571 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.682 10.788 2.134 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.245 8.846 -1.643 1.00 0.00 H new ATOM 0 HH TYR A 21 4.364 11.043 -1.377 1.00 0.00 H new ATOM 321 N THR A 22 3.238 3.738 3.914 1.00 0.00 N ATOM 322 CA THR A 22 3.182 2.277 4.080 1.00 0.00 C ATOM 323 C THR A 22 1.766 1.803 3.651 1.00 0.00 C ATOM 324 O THR A 22 0.710 2.279 4.078 1.00 0.00 O ATOM 325 CB THR A 22 3.481 1.732 5.500 1.00 0.00 C ATOM 326 OG1 THR A 22 4.381 2.541 6.255 1.00 0.00 O ATOM 327 CG2 THR A 22 4.024 0.292 5.526 1.00 0.00 C ATOM 0 H THR A 22 2.324 4.189 3.868 1.00 0.00 H new ATOM 0 HA THR A 22 3.985 1.880 3.458 1.00 0.00 H new ATOM 0 HB THR A 22 2.494 1.753 5.962 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.521 2.138 7.137 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.206 -0.010 6.558 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.294 -0.380 5.075 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.957 0.245 4.964 1.00 0.00 H new ATOM 335 N CYS A 23 1.859 0.742 2.873 1.00 0.00 N ATOM 336 CA CYS A 23 0.737 -0.032 2.327 1.00 0.00 C ATOM 337 C CYS A 23 -0.164 -0.707 3.386 1.00 0.00 C ATOM 338 O CYS A 23 0.242 -1.684 4.027 1.00 0.00 O ATOM 339 CB CYS A 23 1.490 -1.077 1.464 1.00 0.00 C ATOM 340 SG CYS A 23 0.424 -2.312 0.762 1.00 0.00 S ATOM 0 H CYS A 23 2.763 0.369 2.584 1.00 0.00 H new ATOM 0 HA CYS A 23 0.023 0.593 1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.016 -0.562 0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.246 -1.567 2.077 1.00 0.00 H new ATOM 345 N THR A 24 -1.396 -0.180 3.539 1.00 0.00 N ATOM 346 CA THR A 24 -2.418 -0.790 4.433 1.00 0.00 C ATOM 347 C THR A 24 -3.394 -1.746 3.653 1.00 0.00 C ATOM 348 O THR A 24 -4.620 -1.614 3.716 1.00 0.00 O ATOM 349 CB THR A 24 -3.097 0.329 5.292 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.761 -0.311 6.378 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.130 1.286 4.657 1.00 0.00 C ATOM 0 H THR A 24 -1.712 0.663 3.060 1.00 0.00 H new ATOM 0 HA THR A 24 -1.940 -1.462 5.145 1.00 0.00 H new ATOM 0 HB THR A 24 -2.257 0.982 5.529 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.197 0.364 6.939 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.486 1.989 5.410 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.663 1.836 3.840 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.971 0.710 4.272 1.00 0.00 H new ATOM 359 N SER A 25 -2.821 -2.760 2.962 1.00 0.00 N ATOM 360 CA SER A 25 -3.544 -3.693 2.086 1.00 0.00 C ATOM 361 C SER A 25 -3.080 -5.179 2.278 1.00 0.00 C ATOM 362 O SER A 25 -2.263 -5.519 3.141 1.00 0.00 O ATOM 363 CB SER A 25 -3.280 -3.223 0.639 1.00 0.00 C ATOM 364 OG SER A 25 -1.944 -3.425 0.232 1.00 0.00 O ATOM 0 H SER A 25 -1.820 -2.950 3.004 1.00 0.00 H new ATOM 0 HA SER A 25 -4.607 -3.684 2.328 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.946 -3.757 -0.039 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.524 -2.164 0.556 1.00 0.00 H new ATOM 0 HG SER A 25 -1.411 -2.633 0.454 1.00 0.00 H new ATOM 370 N ASP A 26 -3.623 -6.062 1.424 1.00 0.00 N ATOM 371 CA ASP A 26 -3.240 -7.495 1.297 1.00 0.00 C ATOM 372 C ASP A 26 -3.407 -7.725 -0.230 1.00 0.00 C ATOM 373 O ASP A 26 -2.432 -7.982 -0.933 1.00 0.00 O ATOM 374 CB ASP A 26 -4.036 -8.475 2.182 1.00 0.00 C ATOM 375 CG ASP A 26 -3.679 -8.444 3.673 1.00 0.00 C ATOM 376 OD1 ASP A 26 -2.753 -9.092 4.159 1.00 0.00 O ATOM 377 OD2 ASP A 26 -4.499 -7.609 4.388 1.00 0.00 O ATOM 0 H ASP A 26 -4.366 -5.798 0.777 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.235 -7.699 1.666 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.098 -8.256 2.074 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.879 -9.487 1.808 1.00 0.00 H new ATOM 383 N TYR A 27 -4.643 -7.578 -0.726 1.00 0.00 N ATOM 384 CA TYR A 27 -5.014 -7.599 -2.138 1.00 0.00 C ATOM 385 C TYR A 27 -5.541 -6.223 -2.657 1.00 0.00 C ATOM 386 O TYR A 27 -5.168 -5.795 -3.752 1.00 0.00 O ATOM 387 CB TYR A 27 -6.054 -8.709 -2.343 1.00 0.00 C ATOM 388 CG TYR A 27 -5.470 -10.109 -2.617 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.916 -10.413 -3.865 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.456 -11.079 -1.607 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.350 -11.664 -4.097 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.900 -12.333 -1.844 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.350 -12.627 -3.090 1.00 0.00 C ATOM 394 OH TYR A 27 -3.779 -13.852 -3.315 1.00 0.00 O ATOM 0 H TYR A 27 -5.449 -7.434 -0.118 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.120 -7.801 -2.727 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.685 -8.763 -1.456 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.699 -8.432 -3.177 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.927 -9.674 -4.652 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.879 -10.853 -0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.911 -11.888 -5.058 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.895 -13.078 -1.062 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.863 -14.405 -2.510 1.00 0.00 H new ATOM 404 N TYR A 28 -6.445 -5.579 -1.895 1.00 0.00 N ATOM 405 CA TYR A 28 -7.155 -4.362 -2.241 1.00 0.00 C ATOM 406 C TYR A 28 -7.198 -3.474 -0.965 1.00 0.00 C ATOM 407 O TYR A 28 -8.019 -3.655 -0.060 1.00 0.00 O ATOM 408 CB TYR A 28 -8.536 -4.770 -2.818 1.00 0.00 C ATOM 409 CG TYR A 28 -9.575 -5.545 -1.966 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.526 -6.941 -1.893 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.593 -4.863 -1.289 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.459 -7.643 -1.134 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.527 -5.565 -0.531 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.459 -6.953 -0.452 1.00 0.00 C ATOM 415 OH TYR A 28 -12.379 -7.644 0.294 1.00 0.00 O ATOM 0 H TYR A 28 -6.705 -5.925 -0.971 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.673 -3.764 -3.014 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -9.022 -3.854 -3.153 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.343 -5.372 -3.706 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.758 -7.479 -2.430 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.654 -3.787 -1.355 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.408 -8.720 -1.074 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.305 -5.032 -0.004 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.006 -7.014 0.706 1.00 0.00 H new ATOM 425 N GLY A 29 -6.267 -2.520 -0.907 1.00 0.00 N ATOM 426 CA GLY A 29 -6.200 -1.506 0.152 1.00 0.00 C ATOM 427 C GLY A 29 -5.599 -0.235 -0.424 1.00 0.00 C ATOM 428 O GLY A 29 -5.990 0.199 -1.513 1.00 0.00 O ATOM 0 H GLY A 29 -5.527 -2.427 -1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.196 -1.307 0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.594 -1.867 0.983 1.00 0.00 H new ATOM 432 N ASN A 30 -4.715 0.410 0.346 1.00 0.00 N ATOM 433 CA ASN A 30 -4.082 1.683 -0.090 1.00 0.00 C ATOM 434 C ASN A 30 -2.953 2.167 0.845 1.00 0.00 C ATOM 435 O ASN A 30 -2.896 1.865 2.032 1.00 0.00 O ATOM 436 CB ASN A 30 -5.107 2.846 -0.341 1.00 0.00 C ATOM 437 CG ASN A 30 -6.282 3.029 0.642 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.137 3.568 1.739 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.456 2.560 0.241 1.00 0.00 N ATOM 0 H ASN A 30 -4.417 0.085 1.266 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.632 1.426 -1.049 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.546 3.781 -0.362 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.529 2.705 -1.336 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.272 2.641 0.848 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.543 2.118 -0.674 1.00 0.00 H new ATOM 446 N CYS A 31 -2.066 2.977 0.257 1.00 0.00 N ATOM 447 CA CYS A 31 -0.955 3.647 0.964 1.00 0.00 C ATOM 448 C CYS A 31 -1.410 4.731 1.968 1.00 0.00 C ATOM 449 O CYS A 31 -2.301 5.543 1.695 1.00 0.00 O ATOM 450 CB CYS A 31 -0.049 4.291 -0.083 1.00 0.00 C ATOM 451 SG CYS A 31 0.563 3.040 -1.177 1.00 0.00 S ATOM 0 H CYS A 31 -2.095 3.193 -0.739 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.440 2.886 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.602 5.043 -0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.781 4.803 0.403 1.00 0.00 H new ATOM 456 N SER A 32 -0.747 4.720 3.131 1.00 0.00 N ATOM 457 CA SER A 32 -0.938 5.732 4.182 1.00 0.00 C ATOM 458 C SER A 32 0.423 6.022 4.847 1.00 0.00 C ATOM 459 O SER A 32 1.047 7.065 4.657 1.00 0.00 O ATOM 460 CB SER A 32 -2.044 5.318 5.162 1.00 0.00 C ATOM 461 OG SER A 32 -2.262 6.317 6.152 1.00 0.00 O ATOM 462 OXT SER A 32 0.857 5.003 5.661 1.00 0.00 O ATOM 0 H SER A 32 -0.059 4.006 3.372 1.00 0.00 H new ATOM 0 HA SER A 32 -1.293 6.668 3.750 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.969 5.139 4.614 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.772 4.379 5.644 1.00 0.00 H new ATOM 0 HG SER A 32 -2.973 6.025 6.760 1.00 0.00 H new