USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 187 hydrogens (37 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 NoAdj-H: A 7 HYP H : A 7 HYP N : A 6 TYR C :(H bumps) USER MOD NoAdj-H: A 13 HYP H : A 13 HYP N : A 12 HIS C :(H bumps) USER MOD NoAdj-H: A 21 HYP H : A 21 HYP N : A 20 ARG C :(H bumps) USER MOD NoAdj-H: A 22 HYP H : A 22 HYP N : A 21 HYP C :(H bumps) USER MOD NoAdj-H: A 27 HYP H : A 27 HYP N : A 26 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HYP OD1 : rot 170:sc= 0 USER MOD Single : A 22 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.077 -6.258 -4.241 1.00 0.00 N ATOM 2 CA GLY A 1 6.170 -5.308 -4.911 1.00 0.00 C ATOM 3 C GLY A 1 5.034 -4.864 -3.977 1.00 0.00 C ATOM 4 O GLY A 1 5.225 -3.953 -3.165 1.00 0.00 O ATOM 0 H1 GLY A 1 7.833 -6.538 -4.898 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.496 -5.806 -3.404 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.542 -7.101 -3.948 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.734 -4.435 -5.241 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.749 -5.772 -5.803 1.00 0.00 H new ATOM 9 N CYS A 2 3.858 -5.506 -4.111 1.00 0.00 N ATOM 10 CA CYS A 2 2.694 -5.259 -3.233 1.00 0.00 C ATOM 11 C CYS A 2 1.713 -6.470 -3.331 1.00 0.00 C ATOM 12 O CYS A 2 0.874 -6.502 -4.240 1.00 0.00 O ATOM 13 CB CYS A 2 1.968 -3.928 -3.543 1.00 0.00 C ATOM 14 SG CYS A 2 0.455 -3.853 -2.591 1.00 0.00 S ATOM 0 H CYS A 2 3.686 -6.210 -4.829 1.00 0.00 H new ATOM 0 HA CYS A 2 3.064 -5.161 -2.212 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.610 -3.083 -3.296 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.746 -3.859 -4.608 1.00 0.00 H new ATOM 19 N CYS A 3 1.804 -7.466 -2.421 1.00 0.00 N ATOM 20 CA CYS A 3 0.772 -8.531 -2.278 1.00 0.00 C ATOM 21 C CYS A 3 0.508 -8.686 -0.747 1.00 0.00 C ATOM 22 O CYS A 3 0.732 -9.745 -0.152 1.00 0.00 O ATOM 23 CB CYS A 3 1.237 -9.829 -2.970 1.00 0.00 C ATOM 24 SG CYS A 3 1.145 -9.690 -4.765 1.00 0.00 S ATOM 0 H CYS A 3 2.583 -7.559 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.165 -8.275 -2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.262 -10.054 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.618 -10.662 -2.636 1.00 0.00 H new ATOM 29 N GLY A 4 0.029 -7.590 -0.119 1.00 0.00 N ATOM 30 CA GLY A 4 -0.055 -7.474 1.346 1.00 0.00 C ATOM 31 C GLY A 4 1.296 -7.060 2.003 1.00 0.00 C ATOM 32 O GLY A 4 2.266 -6.760 1.293 1.00 0.00 O ATOM 0 H GLY A 4 -0.308 -6.765 -0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.818 -6.739 1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.378 -8.428 1.762 1.00 0.00 H new ATOM 36 N PRO A 5 1.429 -7.062 3.357 1.00 0.00 N ATOM 37 CA PRO A 5 2.743 -6.900 4.035 1.00 0.00 C ATOM 38 C PRO A 5 3.734 -8.119 3.951 1.00 0.00 C ATOM 39 O PRO A 5 4.919 -7.955 4.248 1.00 0.00 O ATOM 40 CB PRO A 5 2.311 -6.574 5.477 1.00 0.00 C ATOM 41 CG PRO A 5 0.963 -7.268 5.677 1.00 0.00 C ATOM 42 CD PRO A 5 0.317 -7.313 4.289 1.00 0.00 C ATOM 0 HA PRO A 5 3.350 -6.136 3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.047 -6.934 6.196 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.222 -5.498 5.624 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.094 -8.272 6.082 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.340 -6.719 6.383 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.149 -8.280 4.099 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.463 -6.558 4.189 1.00 0.00 H new ATOM 50 N TYR A 6 3.231 -9.320 3.594 1.00 0.00 N ATOM 51 CA TYR A 6 3.964 -10.610 3.642 1.00 0.00 C ATOM 52 C TYR A 6 3.469 -11.631 2.549 1.00 0.00 C ATOM 53 O TYR A 6 4.367 -12.222 1.941 1.00 0.00 O ATOM 54 CB TYR A 6 3.914 -11.284 5.049 1.00 0.00 C ATOM 55 CG TYR A 6 4.672 -10.567 6.183 1.00 0.00 C ATOM 56 CD1 TYR A 6 6.067 -10.642 6.261 1.00 0.00 C ATOM 57 CD2 TYR A 6 3.972 -9.819 7.137 1.00 0.00 C ATOM 58 CE1 TYR A 6 6.752 -9.973 7.273 1.00 0.00 C ATOM 59 CE2 TYR A 6 4.658 -9.148 8.147 1.00 0.00 C ATOM 60 CZ TYR A 6 6.047 -9.225 8.216 1.00 0.00 C ATOM 61 OH TYR A 6 6.723 -8.566 9.211 1.00 0.00 O ATOM 0 H TYR A 6 2.275 -9.425 3.254 1.00 0.00 H new ATOM 0 HA TYR A 6 5.000 -10.350 3.426 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.869 -11.380 5.344 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.313 -12.294 4.958 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.615 -11.221 5.533 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.895 -9.762 7.090 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.829 -10.034 7.327 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.113 -8.568 8.877 1.00 0.00 H new ATOM 0 HH TYR A 6 6.083 -8.092 9.782 1.00 0.00 H new HETATM 71 N HYP A 7 2.154 -11.926 2.256 1.00 0.00 N HETATM 72 CA HYP A 7 1.756 -13.064 1.374 1.00 0.00 C HETATM 73 C HYP A 7 1.917 -12.827 -0.168 1.00 0.00 C HETATM 74 O HYP A 7 2.679 -11.962 -0.611 1.00 0.00 O HETATM 75 CB HYP A 7 0.324 -13.353 1.895 1.00 0.00 C HETATM 76 CG HYP A 7 -0.227 -11.999 2.331 1.00 0.00 C HETATM 77 CD HYP A 7 0.992 -11.308 2.934 1.00 0.00 C HETATM 78 OD1 HYP A 7 -1.275 -12.140 3.281 1.00 0.00 O HETATM 0 HD23 HYP A 7 1.038 -11.458 4.013 1.00 0.00 H new HETATM 0 HD22 HYP A 7 0.961 -10.232 2.763 1.00 0.00 H new HETATM 0 HG HYP A 7 -0.673 -11.436 1.511 1.00 0.00 H new HETATM 0 HD1 HYP A 7 -1.603 -11.254 3.540 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -0.296 -13.797 1.116 1.00 0.00 H new HETATM 0 HB2 HYP A 7 0.343 -14.056 2.727 1.00 0.00 H new HETATM 0 HA HYP A 7 2.416 -13.929 1.442 1.00 0.00 H new ATOM 86 N ASN A 8 1.251 -13.680 -0.969 1.00 0.00 N ATOM 87 CA ASN A 8 1.361 -13.715 -2.457 1.00 0.00 C ATOM 88 C ASN A 8 -0.051 -13.950 -3.074 1.00 0.00 C ATOM 89 O ASN A 8 -0.474 -13.153 -3.915 1.00 0.00 O ATOM 90 CB ASN A 8 2.389 -14.769 -2.964 1.00 0.00 C ATOM 91 CG ASN A 8 3.868 -14.458 -2.655 1.00 0.00 C ATOM 92 OD1 ASN A 8 4.422 -14.915 -1.656 1.00 0.00 O ATOM 93 ND2 ASN A 8 4.532 -13.678 -3.497 1.00 0.00 N ATOM 0 H ASN A 8 0.607 -14.381 -0.603 1.00 0.00 H new ATOM 0 HA ASN A 8 1.744 -12.750 -2.788 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.140 -15.735 -2.524 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.275 -14.871 -4.043 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.511 -13.452 -3.319 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.064 -13.304 -4.323 1.00 0.00 H new ATOM 100 N ALA A 9 -0.786 -15.009 -2.656 1.00 0.00 N ATOM 101 CA ALA A 9 -2.219 -15.207 -3.012 1.00 0.00 C ATOM 102 C ALA A 9 -3.241 -14.138 -2.503 1.00 0.00 C ATOM 103 O ALA A 9 -4.267 -13.955 -3.165 1.00 0.00 O ATOM 104 CB ALA A 9 -2.642 -16.609 -2.537 1.00 0.00 C ATOM 0 H ALA A 9 -0.407 -15.749 -2.065 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.261 -15.090 -4.095 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.690 -16.777 -2.787 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.026 -17.361 -3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.510 -16.682 -1.457 1.00 0.00 H new ATOM 110 N ALA A 10 -2.974 -13.430 -1.380 1.00 0.00 N ATOM 111 CA ALA A 10 -3.784 -12.251 -0.954 1.00 0.00 C ATOM 112 C ALA A 10 -3.240 -10.896 -1.517 1.00 0.00 C ATOM 113 O ALA A 10 -3.033 -9.923 -0.781 1.00 0.00 O ATOM 114 CB ALA A 10 -3.854 -12.269 0.587 1.00 0.00 C ATOM 0 H ALA A 10 -2.204 -13.651 -0.748 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.787 -12.327 -1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.440 -11.418 0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.325 -13.194 0.919 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.846 -12.207 0.998 1.00 0.00 H new ATOM 120 N CYS A 11 -3.061 -10.836 -2.852 1.00 0.00 N ATOM 121 CA CYS A 11 -2.546 -9.632 -3.550 1.00 0.00 C ATOM 122 C CYS A 11 -3.656 -8.567 -3.776 1.00 0.00 C ATOM 123 O CYS A 11 -4.670 -8.843 -4.428 1.00 0.00 O ATOM 124 CB CYS A 11 -1.898 -10.037 -4.893 1.00 0.00 C ATOM 125 SG CYS A 11 -0.599 -8.851 -5.265 1.00 0.00 S ATOM 0 H CYS A 11 -3.267 -11.615 -3.478 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.791 -9.175 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.487 -11.044 -4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.644 -10.047 -5.688 1.00 0.00 H new ATOM 130 N HIS A 12 -3.436 -7.353 -3.244 1.00 0.00 N ATOM 131 CA HIS A 12 -4.297 -6.168 -3.524 1.00 0.00 C ATOM 132 C HIS A 12 -3.350 -5.004 -3.960 1.00 0.00 C ATOM 133 O HIS A 12 -2.459 -4.670 -3.168 1.00 0.00 O ATOM 134 CB HIS A 12 -5.182 -5.755 -2.314 1.00 0.00 C ATOM 135 CG HIS A 12 -6.312 -6.736 -1.987 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.543 -6.760 -2.629 1.00 0.00 N ATOM 137 CD2 HIS A 12 -6.251 -7.763 -1.025 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.125 -7.824 -1.990 1.00 0.00 C ATOM 139 NE2 HIS A 12 -7.432 -8.487 -1.014 1.00 0.00 N ATOM 0 H HIS A 12 -2.663 -7.155 -2.609 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.004 -6.417 -4.315 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.546 -5.648 -1.435 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.616 -4.775 -2.515 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.403 -7.959 -0.386 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.124 -8.137 -2.255 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.706 -9.286 -0.442 1.00 0.00 H new HETATM 148 N HYP A 13 -3.485 -4.351 -5.161 1.00 0.00 N HETATM 149 CA HYP A 13 -2.539 -3.306 -5.647 1.00 0.00 C HETATM 150 C HYP A 13 -2.146 -2.151 -4.679 1.00 0.00 C HETATM 151 O HYP A 13 -0.955 -1.997 -4.403 1.00 0.00 O HETATM 152 CB HYP A 13 -3.195 -2.816 -6.954 1.00 0.00 C HETATM 153 CG HYP A 13 -3.991 -4.012 -7.477 1.00 0.00 C HETATM 154 CD HYP A 13 -4.463 -4.727 -6.206 1.00 0.00 C HETATM 155 OD1 HYP A 13 -3.145 -4.866 -8.243 1.00 0.00 O HETATM 0 HD23 HYP A 13 -4.490 -5.807 -6.349 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -5.471 -4.417 -5.931 1.00 0.00 H new HETATM 0 HG HYP A 13 -4.817 -3.722 -8.126 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -3.663 -5.630 -8.572 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -3.845 -1.960 -6.771 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -2.443 -2.497 -7.676 1.00 0.00 H new HETATM 0 HA HYP A 13 -1.549 -3.745 -5.770 1.00 0.00 H new ATOM 163 N CYS A 14 -3.123 -1.393 -4.138 1.00 0.00 N ATOM 164 CA CYS A 14 -2.877 -0.378 -3.085 1.00 0.00 C ATOM 165 C CYS A 14 -3.442 -0.837 -1.709 1.00 0.00 C ATOM 166 O CYS A 14 -4.346 -0.233 -1.123 1.00 0.00 O ATOM 167 CB CYS A 14 -3.402 0.976 -3.609 1.00 0.00 C ATOM 168 SG CYS A 14 -3.770 2.183 -2.347 1.00 0.00 S ATOM 0 H CYS A 14 -4.102 -1.465 -4.416 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.813 -0.253 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.661 1.397 -4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.305 0.797 -4.193 1.00 0.00 H new ATOM 173 N GLY A 15 -2.842 -1.922 -1.197 1.00 0.00 N ATOM 174 CA GLY A 15 -3.027 -2.388 0.198 1.00 0.00 C ATOM 175 C GLY A 15 -1.712 -2.389 1.050 1.00 0.00 C ATOM 176 O GLY A 15 -1.775 -2.708 2.240 1.00 0.00 O ATOM 0 H GLY A 15 -2.208 -2.510 -1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.764 -1.752 0.688 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.438 -3.398 0.181 1.00 0.00 H new ATOM 180 N CYS A 16 -0.543 -2.061 0.450 1.00 0.00 N ATOM 181 CA CYS A 16 0.800 -2.220 1.061 1.00 0.00 C ATOM 182 C CYS A 16 1.223 -0.935 1.832 1.00 0.00 C ATOM 183 O CYS A 16 0.772 -0.748 2.967 1.00 0.00 O ATOM 184 CB CYS A 16 1.698 -2.676 -0.118 1.00 0.00 C ATOM 185 SG CYS A 16 1.045 -4.226 -0.744 1.00 0.00 S ATOM 0 H CYS A 16 -0.506 -1.670 -0.492 1.00 0.00 H new ATOM 0 HA CYS A 16 0.863 -2.967 1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.707 -1.921 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.728 -2.803 0.214 1.00 0.00 H new ATOM 190 N LYS A 17 2.070 -0.074 1.246 1.00 0.00 N ATOM 191 CA LYS A 17 2.679 1.048 1.977 1.00 0.00 C ATOM 192 C LYS A 17 3.858 1.586 1.159 1.00 0.00 C ATOM 193 O LYS A 17 3.735 2.557 0.406 1.00 0.00 O ATOM 194 CB LYS A 17 3.117 0.520 3.343 1.00 0.00 C ATOM 195 CG LYS A 17 3.398 1.642 4.353 1.00 0.00 C ATOM 196 CD LYS A 17 2.150 2.484 4.688 1.00 0.00 C ATOM 197 CE LYS A 17 2.407 3.536 5.786 1.00 0.00 C ATOM 198 NZ LYS A 17 1.194 4.322 6.077 1.00 0.00 N ATOM 0 H LYS A 17 2.349 -0.134 0.267 1.00 0.00 H new ATOM 0 HA LYS A 17 1.981 1.872 2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.341 -0.134 3.740 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.014 -0.087 3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.791 1.206 5.271 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.173 2.296 3.954 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.805 2.987 3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.347 1.821 5.009 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.746 3.039 6.695 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.208 4.205 5.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.402 5.020 6.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.885 4.815 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.438 3.686 6.402 1.00 0.00 H new ATOM 212 N VAL A 18 4.987 0.892 1.336 1.00 0.00 N ATOM 213 CA VAL A 18 6.239 1.132 0.567 1.00 0.00 C ATOM 214 C VAL A 18 6.242 0.199 -0.683 1.00 0.00 C ATOM 215 O VAL A 18 6.199 -1.031 -0.562 1.00 0.00 O ATOM 216 CB VAL A 18 7.487 0.992 1.504 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.722 -0.401 2.138 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.782 1.480 0.818 1.00 0.00 C ATOM 0 H VAL A 18 5.071 0.139 2.019 1.00 0.00 H new ATOM 0 HA VAL A 18 6.290 2.153 0.190 1.00 0.00 H new ATOM 0 HB VAL A 18 7.231 1.644 2.339 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.614 -0.370 2.764 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.860 -0.673 2.747 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.857 -1.141 1.350 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.622 1.365 1.503 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.963 0.889 -0.080 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.676 2.530 0.546 1.00 0.00 H new ATOM 228 N GLY A 19 6.256 0.810 -1.881 1.00 0.00 N ATOM 229 CA GLY A 19 6.103 0.075 -3.157 1.00 0.00 C ATOM 230 C GLY A 19 4.617 -0.159 -3.489 1.00 0.00 C ATOM 231 O GLY A 19 4.030 -1.129 -3.006 1.00 0.00 O ATOM 0 H GLY A 19 6.372 1.817 -1.996 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.574 0.638 -3.963 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.619 -0.883 -3.092 1.00 0.00 H new ATOM 235 N ARG A 20 4.027 0.748 -4.281 1.00 0.00 N ATOM 236 CA ARG A 20 2.567 0.773 -4.504 1.00 0.00 C ATOM 237 C ARG A 20 2.189 1.700 -5.711 1.00 0.00 C ATOM 238 O ARG A 20 2.913 2.669 -5.966 1.00 0.00 O ATOM 239 CB ARG A 20 1.964 1.208 -3.160 1.00 0.00 C ATOM 240 CG ARG A 20 0.447 1.076 -3.086 1.00 0.00 C ATOM 241 CD ARG A 20 -0.129 0.979 -1.658 1.00 0.00 C ATOM 242 NE ARG A 20 0.098 2.174 -0.801 1.00 0.00 N ATOM 243 CZ ARG A 20 -0.559 2.429 0.348 1.00 0.00 C ATOM 244 NH1 ARG A 20 -1.476 1.621 0.877 1.00 0.00 N ATOM 245 NH2 ARG A 20 -0.274 3.547 0.987 1.00 0.00 N ATOM 0 H ARG A 20 4.536 1.477 -4.780 1.00 0.00 H new ATOM 0 HA ARG A 20 2.165 -0.198 -4.794 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.409 0.611 -2.364 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.237 2.246 -2.970 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.002 1.934 -3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.147 0.189 -3.644 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.202 0.800 -1.728 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.308 0.110 -1.165 1.00 0.00 H new ATOM 0 HE ARG A 20 0.801 2.848 -1.105 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.718 0.748 0.408 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.936 1.875 1.751 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.425 4.187 0.609 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.752 3.772 1.859 1.00 0.00 H new HETATM 259 N HYP A 21 1.079 1.450 -6.471 1.00 0.00 N HETATM 260 CA HYP A 21 0.665 2.233 -7.673 1.00 0.00 C HETATM 261 C HYP A 21 0.760 3.799 -7.704 1.00 0.00 C HETATM 262 O HYP A 21 0.767 4.399 -6.627 1.00 0.00 O HETATM 263 CB HYP A 21 -0.814 1.815 -7.785 1.00 0.00 C HETATM 264 CG HYP A 21 -0.885 0.360 -7.330 1.00 0.00 C HETATM 265 CD HYP A 21 0.246 0.243 -6.305 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.648 -0.508 -8.434 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.832 -0.661 -6.473 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.152 0.181 -5.292 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.856 0.087 -6.918 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -0.535 -1.426 -8.110 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.445 2.448 -7.161 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -1.171 1.920 -8.810 1.00 0.00 H new HETATM 0 HA HYP A 21 1.366 2.005 -8.476 1.00 0.00 H new HETATM 274 N HYP A 22 0.784 4.495 -8.885 1.00 0.00 N HETATM 275 CA HYP A 22 0.812 5.987 -8.975 1.00 0.00 C HETATM 276 C HYP A 22 -0.191 6.853 -8.153 1.00 0.00 C HETATM 277 O HYP A 22 0.193 7.919 -7.668 1.00 0.00 O HETATM 278 CB HYP A 22 0.631 6.227 -10.488 1.00 0.00 C HETATM 279 CG HYP A 22 1.222 4.998 -11.177 1.00 0.00 C HETATM 280 CD HYP A 22 0.870 3.858 -10.218 1.00 0.00 C HETATM 281 OD1 HYP A 22 2.637 5.131 -11.300 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.631 3.078 -10.235 1.00 0.00 H new HETATM 0 HD22 HYP A 22 -0.074 3.388 -10.493 1.00 0.00 H new HETATM 0 HG HYP A 22 0.840 4.842 -12.186 1.00 0.00 H new HETATM 0 HD1 HYP A 22 3.003 4.336 -11.741 1.00 0.00 H new HETATM 0 HB3 HYP A 22 -0.422 6.349 -10.742 1.00 0.00 H new HETATM 0 HB2 HYP A 22 1.142 7.136 -10.804 1.00 0.00 H new HETATM 0 HA HYP A 22 1.736 6.328 -8.508 1.00 0.00 H new ATOM 289 N TYR A 23 -1.447 6.400 -8.003 1.00 0.00 N ATOM 290 CA TYR A 23 -2.468 7.058 -7.134 1.00 0.00 C ATOM 291 C TYR A 23 -2.242 6.946 -5.590 1.00 0.00 C ATOM 292 O TYR A 23 -2.578 7.875 -4.851 1.00 0.00 O ATOM 293 CB TYR A 23 -3.887 6.562 -7.565 1.00 0.00 C ATOM 294 CG TYR A 23 -4.212 5.049 -7.451 1.00 0.00 C ATOM 295 CD1 TYR A 23 -3.866 4.168 -8.486 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.821 4.536 -6.299 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.099 2.800 -8.356 1.00 0.00 C ATOM 298 CE2 TYR A 23 -5.049 3.168 -6.170 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.684 2.299 -7.195 1.00 0.00 C ATOM 300 OH TYR A 23 -4.871 0.947 -7.050 1.00 0.00 O ATOM 0 H TYR A 23 -1.795 5.566 -8.477 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.365 8.130 -7.301 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.622 7.104 -6.970 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.039 6.856 -8.604 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.416 4.552 -9.390 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.116 5.206 -5.505 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.826 2.128 -9.156 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.510 2.781 -5.273 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.290 0.766 -6.183 1.00 0.00 H new ATOM 310 N CYS A 24 -1.714 5.801 -5.128 1.00 0.00 N ATOM 311 CA CYS A 24 -1.416 5.523 -3.697 1.00 0.00 C ATOM 312 C CYS A 24 0.004 5.900 -3.188 1.00 0.00 C ATOM 313 O CYS A 24 0.192 6.052 -1.977 1.00 0.00 O ATOM 314 CB CYS A 24 -1.734 4.032 -3.518 1.00 0.00 C ATOM 315 SG CYS A 24 -3.509 3.884 -3.315 1.00 0.00 S ATOM 0 H CYS A 24 -1.475 5.023 -5.743 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.026 6.176 -3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.398 3.461 -4.383 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.213 3.630 -2.649 1.00 0.00 H new ATOM 320 N ASP A 25 0.969 6.067 -4.102 1.00 0.00 N ATOM 321 CA ASP A 25 2.308 6.641 -3.812 1.00 0.00 C ATOM 322 C ASP A 25 2.322 8.190 -3.985 1.00 0.00 C ATOM 323 O ASP A 25 2.968 8.862 -3.175 1.00 0.00 O ATOM 324 CB ASP A 25 3.366 5.909 -4.677 1.00 0.00 C ATOM 325 CG ASP A 25 4.824 6.182 -4.282 1.00 0.00 C ATOM 326 OD1 ASP A 25 5.418 5.553 -3.407 1.00 0.00 O ATOM 327 OD2 ASP A 25 5.378 7.203 -5.012 1.00 0.00 O ATOM 0 H ASP A 25 0.849 5.806 -5.081 1.00 0.00 H new ATOM 0 HA ASP A 25 2.562 6.477 -2.765 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.183 4.836 -4.618 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.226 6.199 -5.718 1.00 0.00 H new ATOM 333 N ARG A 26 1.624 8.756 -4.997 1.00 0.00 N ATOM 334 CA ARG A 26 1.399 10.224 -5.078 1.00 0.00 C ATOM 335 C ARG A 26 0.431 10.711 -3.945 1.00 0.00 C ATOM 336 O ARG A 26 -0.389 9.903 -3.491 1.00 0.00 O ATOM 337 CB ARG A 26 0.794 10.575 -6.441 1.00 0.00 C ATOM 338 CG ARG A 26 1.819 10.414 -7.579 1.00 0.00 C ATOM 339 CD ARG A 26 1.306 10.788 -8.986 1.00 0.00 C ATOM 340 NE ARG A 26 1.144 12.254 -9.184 1.00 0.00 N ATOM 341 CZ ARG A 26 0.692 12.825 -10.317 1.00 0.00 C ATOM 342 NH1 ARG A 26 0.337 12.142 -11.404 1.00 0.00 N ATOM 343 NH2 ARG A 26 0.596 14.140 -10.353 1.00 0.00 N ATOM 0 H ARG A 26 1.209 8.227 -5.764 1.00 0.00 H new ATOM 0 HA ARG A 26 2.360 10.723 -4.952 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.066 9.934 -6.633 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.429 11.602 -6.423 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.689 11.030 -7.352 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.158 9.378 -7.597 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.000 10.402 -9.732 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.348 10.297 -9.158 1.00 0.00 H new ATOM 0 HE ARG A 26 1.392 12.868 -8.409 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.400 11.124 -11.410 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.002 12.637 -12.231 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.861 14.693 -9.538 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.257 14.604 -11.196 1.00 0.00 H new HETATM 357 N HYP A 27 0.476 11.984 -3.448 1.00 0.00 N HETATM 358 CA HYP A 27 -0.269 12.403 -2.228 1.00 0.00 C HETATM 359 C HYP A 27 -1.820 12.417 -2.387 1.00 0.00 C HETATM 360 O HYP A 27 -2.401 13.358 -2.938 1.00 0.00 O HETATM 361 CB HYP A 27 0.348 13.783 -1.913 1.00 0.00 C HETATM 362 CG HYP A 27 0.897 14.299 -3.247 1.00 0.00 C HETATM 363 CD HYP A 27 1.377 13.035 -3.961 1.00 0.00 C HETATM 364 OD1 HYP A 27 1.956 15.228 -3.054 1.00 0.00 O HETATM 0 HD23 HYP A 27 2.420 12.816 -3.732 1.00 0.00 H new HETATM 0 HD22 HYP A 27 1.303 13.133 -5.044 1.00 0.00 H new HETATM 0 HG HYP A 27 0.149 14.844 -3.823 1.00 0.00 H new HETATM 0 HD1 HYP A 27 2.284 15.536 -3.925 1.00 0.00 H new HETATM 0 HB3 HYP A 27 -0.400 14.464 -1.507 1.00 0.00 H new HETATM 0 HB2 HYP A 27 1.140 13.698 -1.169 1.00 0.00 H new HETATM 0 HA HYP A 27 -0.160 11.693 -1.408 1.00 0.00 H new ATOM 372 N SER A 28 -2.461 11.338 -1.893 1.00 0.00 N ATOM 373 CA SER A 28 -3.922 11.126 -2.042 1.00 0.00 C ATOM 374 C SER A 28 -4.766 11.969 -1.035 1.00 0.00 C ATOM 375 O SER A 28 -5.499 12.859 -1.477 1.00 0.00 O ATOM 376 CB SER A 28 -4.212 9.606 -1.987 1.00 0.00 C ATOM 377 OG SER A 28 -5.575 9.339 -2.296 1.00 0.00 O ATOM 0 H SER A 28 -1.988 10.592 -1.383 1.00 0.00 H new ATOM 0 HA SER A 28 -4.242 11.498 -3.015 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.566 9.082 -2.691 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.978 9.222 -0.994 1.00 0.00 H new ATOM 0 HG SER A 28 -5.736 8.373 -2.257 1.00 0.00 H new ATOM 383 N GLY A 29 -4.666 11.703 0.282 1.00 0.00 N ATOM 384 CA GLY A 29 -5.428 12.456 1.299 1.00 0.00 C ATOM 385 C GLY A 29 -5.112 11.942 2.712 1.00 0.00 C ATOM 386 O GLY A 29 -4.111 12.351 3.306 1.00 0.00 O ATOM 0 H GLY A 29 -4.066 10.973 0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.185 13.516 1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.496 12.361 1.103 1.00 0.00 H new ATOM 390 N GLY A 30 -5.972 11.048 3.233 1.00 0.00 N ATOM 391 CA GLY A 30 -5.801 10.465 4.583 1.00 0.00 C ATOM 392 C GLY A 30 -4.998 9.153 4.554 1.00 0.00 C ATOM 393 O GLY A 30 -3.767 9.160 4.522 1.00 0.00 O ATOM 0 H GLY A 30 -6.798 10.710 2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.294 11.185 5.226 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.781 10.279 5.023 1.00 0.00 H new HETATM 397 N NH2 A 31 -5.663 8.007 4.573 1.00 0.00 N TER 400 NH2 A 31