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 180: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 7.493 -6.991 1.844 1.00 0.00 N ATOM 2 CA GLY A 1 6.528 -8.105 1.794 1.00 0.00 C ATOM 3 C GLY A 1 5.083 -7.600 1.929 1.00 0.00 C ATOM 4 O GLY A 1 4.610 -7.381 3.048 1.00 0.00 O ATOM 0 H1 GLY A 1 8.459 -7.364 1.750 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.300 -6.330 1.065 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.401 -6.493 2.752 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.640 -8.644 0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.744 -8.812 2.595 1.00 0.00 H new ATOM 9 N CYS A 2 4.394 -7.432 0.785 1.00 0.00 N ATOM 10 CA CYS A 2 2.992 -6.949 0.733 1.00 0.00 C ATOM 11 C CYS A 2 2.129 -8.136 0.208 1.00 0.00 C ATOM 12 O CYS A 2 2.047 -9.161 0.896 1.00 0.00 O ATOM 13 CB CYS A 2 3.043 -5.618 -0.065 1.00 0.00 C ATOM 14 SG CYS A 2 1.447 -4.845 -0.275 1.00 0.00 S ATOM 0 H CYS A 2 4.791 -7.627 -0.134 1.00 0.00 H new ATOM 0 HA CYS A 2 2.504 -6.685 1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.709 -4.923 0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.476 -5.810 -1.047 1.00 0.00 H new ATOM 19 N CYS A 3 1.476 -8.020 -0.963 1.00 0.00 N ATOM 20 CA CYS A 3 0.818 -9.166 -1.643 1.00 0.00 C ATOM 21 C CYS A 3 0.853 -8.884 -3.168 1.00 0.00 C ATOM 22 O CYS A 3 1.823 -9.287 -3.820 1.00 0.00 O ATOM 23 CB CYS A 3 -0.577 -9.508 -1.069 1.00 0.00 C ATOM 24 SG CYS A 3 -1.283 -10.893 -1.997 1.00 0.00 S ATOM 0 H CYS A 3 1.386 -7.138 -1.467 1.00 0.00 H new ATOM 0 HA CYS A 3 1.367 -10.087 -1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.495 -9.767 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.233 -8.640 -1.134 1.00 0.00 H new ATOM 29 N GLY A 4 -0.177 -8.217 -3.736 1.00 0.00 N ATOM 30 CA GLY A 4 -0.249 -7.995 -5.199 1.00 0.00 C ATOM 31 C GLY A 4 -1.665 -7.716 -5.775 1.00 0.00 C ATOM 32 O GLY A 4 -2.648 -7.735 -5.028 1.00 0.00 O ATOM 0 H GLY A 4 -0.961 -7.827 -3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.397 -7.154 -5.451 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.160 -8.872 -5.700 1.00 0.00 H new ATOM 36 N PRO A 5 -1.819 -7.470 -7.109 1.00 0.00 N ATOM 37 CA PRO A 5 -3.110 -7.048 -7.723 1.00 0.00 C ATOM 38 C PRO A 5 -4.294 -8.064 -7.817 1.00 0.00 C ATOM 39 O PRO A 5 -5.417 -7.624 -8.079 1.00 0.00 O ATOM 40 CB PRO A 5 -2.665 -6.535 -9.110 1.00 0.00 C ATOM 41 CG PRO A 5 -1.378 -7.293 -9.427 1.00 0.00 C ATOM 42 CD PRO A 5 -0.700 -7.440 -8.067 1.00 0.00 C ATOM 0 HA PRO A 5 -3.588 -6.323 -7.064 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.429 -6.726 -9.863 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.494 -5.459 -9.095 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.586 -8.263 -9.878 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.752 -6.743 -10.129 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.106 -8.352 -8.014 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.025 -6.608 -7.866 1.00 0.00 H new ATOM 50 N TYR A 6 -4.066 -9.380 -7.619 1.00 0.00 N ATOM 51 CA TYR A 6 -5.120 -10.425 -7.739 1.00 0.00 C ATOM 52 C TYR A 6 -5.777 -10.630 -6.332 1.00 0.00 C ATOM 53 O TYR A 6 -5.054 -11.062 -5.426 1.00 0.00 O ATOM 54 CB TYR A 6 -4.511 -11.746 -8.287 1.00 0.00 C ATOM 55 CG TYR A 6 -4.041 -11.699 -9.755 1.00 0.00 C ATOM 56 CD1 TYR A 6 -4.943 -11.949 -10.795 1.00 0.00 C ATOM 57 CD2 TYR A 6 -2.711 -11.388 -10.063 1.00 0.00 C ATOM 58 CE1 TYR A 6 -4.522 -11.889 -12.121 1.00 0.00 C ATOM 59 CE2 TYR A 6 -2.292 -11.325 -11.390 1.00 0.00 C ATOM 60 CZ TYR A 6 -3.197 -11.577 -12.419 1.00 0.00 C ATOM 61 OH TYR A 6 -2.783 -11.516 -13.725 1.00 0.00 O ATOM 0 H TYR A 6 -3.150 -9.753 -7.372 1.00 0.00 H new ATOM 0 HA TYR A 6 -5.888 -10.110 -8.446 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.663 -12.023 -7.660 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -5.253 -12.538 -8.186 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.971 -12.190 -10.568 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.006 -11.196 -9.268 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.223 -12.084 -12.919 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.266 -11.081 -11.621 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.831 -11.285 -13.756 1.00 0.00 H new HETATM 71 N HYP A 7 -7.093 -10.354 -6.080 1.00 0.00 N HETATM 72 CA HYP A 7 -7.659 -10.330 -4.706 1.00 0.00 C HETATM 73 C HYP A 7 -7.950 -11.712 -4.059 1.00 0.00 C HETATM 74 O HYP A 7 -8.432 -12.639 -4.717 1.00 0.00 O HETATM 75 CB HYP A 7 -8.939 -9.490 -4.881 1.00 0.00 C HETATM 76 CG HYP A 7 -9.367 -9.721 -6.333 1.00 0.00 C HETATM 77 CD HYP A 7 -8.041 -9.839 -7.090 1.00 0.00 C HETATM 78 OD1 HYP A 7 -10.160 -8.647 -6.822 1.00 0.00 O HETATM 0 HD23 HYP A 7 -7.719 -8.875 -7.483 1.00 0.00 H new HETATM 0 HD22 HYP A 7 -8.126 -10.517 -7.939 1.00 0.00 H new HETATM 0 HG HYP A 7 -9.994 -10.605 -6.450 1.00 0.00 H new HETATM 0 HD1 HYP A 7 -10.415 -8.825 -7.751 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -9.717 -9.805 -4.185 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -8.748 -8.434 -4.689 1.00 0.00 H new HETATM 0 HA HYP A 7 -6.936 -9.921 -4.001 1.00 0.00 H new ATOM 86 N ASN A 8 -7.683 -11.796 -2.741 1.00 0.00 N ATOM 87 CA ASN A 8 -8.099 -12.945 -1.897 1.00 0.00 C ATOM 88 C ASN A 8 -8.668 -12.301 -0.593 1.00 0.00 C ATOM 89 O ASN A 8 -9.788 -11.779 -0.630 1.00 0.00 O ATOM 90 CB ASN A 8 -6.937 -13.977 -1.728 1.00 0.00 C ATOM 91 CG ASN A 8 -6.565 -14.781 -2.991 1.00 0.00 C ATOM 92 OD1 ASN A 8 -7.282 -15.693 -3.401 1.00 0.00 O ATOM 93 ND2 ASN A 8 -5.450 -14.460 -3.631 1.00 0.00 N ATOM 0 H ASN A 8 -7.175 -11.075 -2.228 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.878 -13.566 -2.340 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.050 -13.444 -1.385 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.211 -14.679 -0.941 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.179 -14.971 -4.472 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.862 -13.702 -3.283 1.00 0.00 H new ATOM 100 N ALA A 9 -7.934 -12.331 0.540 1.00 0.00 N ATOM 101 CA ALA A 9 -8.304 -11.603 1.784 1.00 0.00 C ATOM 102 C ALA A 9 -7.674 -10.178 1.806 1.00 0.00 C ATOM 103 O ALA A 9 -8.353 -9.210 1.448 1.00 0.00 O ATOM 104 CB ALA A 9 -7.970 -12.502 2.993 1.00 0.00 C ATOM 0 H ALA A 9 -7.066 -12.860 0.623 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.376 -11.409 1.831 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.235 -11.985 3.915 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.536 -13.431 2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.903 -12.726 2.996 1.00 0.00 H new ATOM 110 N ALA A 10 -6.384 -10.056 2.186 1.00 0.00 N ATOM 111 CA ALA A 10 -5.620 -8.776 2.118 1.00 0.00 C ATOM 112 C ALA A 10 -5.065 -8.322 0.737 1.00 0.00 C ATOM 113 O ALA A 10 -4.576 -7.192 0.638 1.00 0.00 O ATOM 114 CB ALA A 10 -4.378 -8.936 3.023 1.00 0.00 C ATOM 0 H ALA A 10 -5.837 -10.837 2.549 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.351 -8.021 2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.791 -8.018 3.001 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.697 -9.138 4.046 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.769 -9.765 2.662 1.00 0.00 H new ATOM 120 N CYS A 11 -5.112 -9.174 -0.306 1.00 0.00 N ATOM 121 CA CYS A 11 -4.395 -8.924 -1.573 1.00 0.00 C ATOM 122 C CYS A 11 -5.078 -7.817 -2.425 1.00 0.00 C ATOM 123 O CYS A 11 -6.247 -7.925 -2.804 1.00 0.00 O ATOM 124 CB CYS A 11 -4.253 -10.273 -2.305 1.00 0.00 C ATOM 125 SG CYS A 11 -2.724 -10.262 -3.245 1.00 0.00 S ATOM 0 H CYS A 11 -5.642 -10.046 -0.296 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.399 -8.526 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.249 -11.093 -1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.103 -10.434 -2.968 1.00 0.00 H new ATOM 130 N HIS A 12 -4.336 -6.720 -2.643 1.00 0.00 N ATOM 131 CA HIS A 12 -4.847 -5.489 -3.309 1.00 0.00 C ATOM 132 C HIS A 12 -3.712 -4.842 -4.173 1.00 0.00 C ATOM 133 O HIS A 12 -2.541 -4.952 -3.783 1.00 0.00 O ATOM 134 CB HIS A 12 -5.342 -4.460 -2.246 1.00 0.00 C ATOM 135 CG HIS A 12 -6.669 -4.796 -1.559 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.892 -4.896 -2.212 1.00 0.00 N ATOM 137 CD2 HIS A 12 -6.843 -5.025 -0.181 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.706 -5.204 -1.155 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.170 -5.303 0.102 1.00 0.00 N ATOM 0 H HIS A 12 -3.357 -6.651 -2.364 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.683 -5.764 -3.952 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.573 -4.360 -1.480 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.440 -3.487 -2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.052 -4.989 0.553 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.762 -5.368 -1.311 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.620 -5.519 0.992 1.00 0.00 H new HETATM 148 N HYP A 13 -3.981 -4.106 -5.298 1.00 0.00 N HETATM 149 CA HYP A 13 -2.950 -3.316 -6.032 1.00 0.00 C HETATM 150 C HYP A 13 -2.032 -2.391 -5.181 1.00 0.00 C HETATM 151 O HYP A 13 -0.809 -2.549 -5.241 1.00 0.00 O HETATM 152 CB HYP A 13 -3.762 -2.538 -7.084 1.00 0.00 C HETATM 153 CG HYP A 13 -5.053 -3.337 -7.289 1.00 0.00 C HETATM 154 CD HYP A 13 -5.313 -3.997 -5.927 1.00 0.00 C HETATM 155 OD1 HYP A 13 -4.869 -4.325 -8.299 1.00 0.00 O HETATM 0 HD23 HYP A 13 -5.776 -4.977 -6.045 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -5.989 -3.396 -5.319 1.00 0.00 H new HETATM 0 HG HYP A 13 -5.886 -2.713 -7.613 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -5.701 -4.829 -8.419 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -3.979 -1.526 -6.741 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -3.207 -2.446 -8.017 1.00 0.00 H new HETATM 0 HA HYP A 13 -2.205 -3.991 -6.453 1.00 0.00 H new ATOM 163 N CYS A 14 -2.625 -1.498 -4.357 1.00 0.00 N ATOM 164 CA CYS A 14 -1.901 -0.797 -3.281 1.00 0.00 C ATOM 165 C CYS A 14 -2.418 -1.193 -1.872 1.00 0.00 C ATOM 166 O CYS A 14 -2.941 -0.367 -1.114 1.00 0.00 O ATOM 167 CB CYS A 14 -1.958 0.716 -3.540 1.00 0.00 C ATOM 168 SG CYS A 14 -1.026 1.593 -2.274 1.00 0.00 S ATOM 0 H CYS A 14 -3.611 -1.247 -4.421 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.856 -1.106 -3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.549 0.940 -4.525 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.994 1.054 -3.540 1.00 0.00 H new ATOM 173 N GLY A 15 -2.236 -2.477 -1.511 1.00 0.00 N ATOM 174 CA GLY A 15 -2.426 -2.929 -0.104 1.00 0.00 C ATOM 175 C GLY A 15 -1.219 -2.615 0.859 1.00 0.00 C ATOM 176 O GLY A 15 -1.291 -2.903 2.055 1.00 0.00 O ATOM 0 H GLY A 15 -1.962 -3.217 -2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.324 -2.458 0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.603 -4.005 -0.103 1.00 0.00 H new ATOM 180 N CYS A 16 -0.132 -2.028 0.315 1.00 0.00 N ATOM 181 CA CYS A 16 1.177 -1.835 0.961 1.00 0.00 C ATOM 182 C CYS A 16 1.354 -0.505 1.745 1.00 0.00 C ATOM 183 O CYS A 16 0.536 0.418 1.680 1.00 0.00 O ATOM 184 CB CYS A 16 2.144 -1.832 -0.257 1.00 0.00 C ATOM 185 SG CYS A 16 1.805 -3.216 -1.375 1.00 0.00 S ATOM 0 H CYS A 16 -0.148 -1.658 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 16 1.339 -2.602 1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.045 -0.892 -0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.174 -1.890 0.094 1.00 0.00 H new ATOM 190 N LYS A 17 2.493 -0.435 2.456 1.00 0.00 N ATOM 191 CA LYS A 17 2.992 0.812 3.084 1.00 0.00 C ATOM 192 C LYS A 17 3.853 1.603 2.078 1.00 0.00 C ATOM 193 O LYS A 17 3.479 2.683 1.617 1.00 0.00 O ATOM 194 CB LYS A 17 3.864 0.458 4.290 1.00 0.00 C ATOM 195 CG LYS A 17 3.038 -0.108 5.458 1.00 0.00 C ATOM 196 CD LYS A 17 3.891 -0.409 6.708 1.00 0.00 C ATOM 197 CE LYS A 17 3.061 -0.937 7.894 1.00 0.00 C ATOM 198 NZ LYS A 17 3.911 -1.215 9.067 1.00 0.00 N ATOM 0 H LYS A 17 3.098 -1.240 2.615 1.00 0.00 H new ATOM 0 HA LYS A 17 2.139 1.415 3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.615 -0.273 3.991 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.399 1.347 4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.256 0.604 5.721 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.541 -1.023 5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.654 -1.143 6.451 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.412 0.499 7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.299 -0.205 8.161 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.539 -1.847 7.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.321 -1.569 9.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.622 -1.932 8.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.390 -0.341 9.364 1.00 0.00 H new ATOM 212 N VAL A 18 5.005 1.003 1.763 1.00 0.00 N ATOM 213 CA VAL A 18 5.909 1.439 0.663 1.00 0.00 C ATOM 214 C VAL A 18 5.792 0.422 -0.522 1.00 0.00 C ATOM 215 O VAL A 18 5.853 -0.798 -0.324 1.00 0.00 O ATOM 216 CB VAL A 18 7.362 1.641 1.218 1.00 0.00 C ATOM 217 CG1 VAL A 18 8.071 0.368 1.748 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.277 2.365 0.207 1.00 0.00 C ATOM 0 H VAL A 18 5.353 0.186 2.266 1.00 0.00 H new ATOM 0 HA VAL A 18 5.617 2.410 0.262 1.00 0.00 H new ATOM 0 HB VAL A 18 7.200 2.271 2.092 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.067 0.629 2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.491 -0.057 2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.154 -0.364 0.944 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.272 2.482 0.636 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.343 1.778 -0.709 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.862 3.347 -0.021 1.00 0.00 H new ATOM 228 N GLY A 19 5.651 0.946 -1.752 1.00 0.00 N ATOM 229 CA GLY A 19 5.642 0.125 -2.988 1.00 0.00 C ATOM 230 C GLY A 19 4.224 -0.147 -3.527 1.00 0.00 C ATOM 231 O GLY A 19 3.621 -1.166 -3.184 1.00 0.00 O ATOM 0 H GLY A 19 5.540 1.945 -1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.225 0.632 -3.757 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.136 -0.826 -2.788 1.00 0.00 H new ATOM 235 N ARG A 20 3.717 0.768 -4.370 1.00 0.00 N ATOM 236 CA ARG A 20 2.318 0.728 -4.865 1.00 0.00 C ATOM 237 C ARG A 20 2.089 1.573 -6.158 1.00 0.00 C ATOM 238 O ARG A 20 2.855 2.509 -6.413 1.00 0.00 O ATOM 239 CB ARG A 20 1.292 1.204 -3.810 1.00 0.00 C ATOM 240 CG ARG A 20 1.428 2.581 -3.147 1.00 0.00 C ATOM 241 CD ARG A 20 2.500 2.740 -2.056 1.00 0.00 C ATOM 242 NE ARG A 20 2.430 4.072 -1.407 1.00 0.00 N ATOM 243 CZ ARG A 20 1.632 4.396 -0.369 1.00 0.00 C ATOM 244 NH1 ARG A 20 0.795 3.545 0.221 1.00 0.00 N ATOM 245 NH2 ARG A 20 1.682 5.632 0.092 1.00 0.00 N ATOM 0 H ARG A 20 4.257 1.555 -4.730 1.00 0.00 H new ATOM 0 HA ARG A 20 2.159 -0.326 -5.091 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.310 1.171 -4.281 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.287 0.463 -3.011 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.633 3.312 -3.929 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.463 2.842 -2.711 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.372 1.962 -1.304 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.488 2.600 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 20 3.036 4.804 -1.777 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.730 2.582 -0.109 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.219 3.856 1.003 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.312 6.311 -0.336 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.091 5.908 0.876 1.00 0.00 H new HETATM 259 N HYP A 21 0.997 1.327 -6.947 1.00 0.00 N HETATM 260 CA HYP A 21 0.565 2.182 -8.090 1.00 0.00 C HETATM 261 C HYP A 21 0.578 3.749 -7.968 1.00 0.00 C HETATM 262 O HYP A 21 0.541 4.245 -6.837 1.00 0.00 O HETATM 263 CB HYP A 21 -0.888 1.703 -8.273 1.00 0.00 C HETATM 264 CG HYP A 21 -0.895 0.215 -7.927 1.00 0.00 C HETATM 265 CD HYP A 21 0.204 0.081 -6.870 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.577 -0.559 -9.079 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.828 -0.791 -7.064 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.224 -0.048 -5.876 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.864 -0.136 -7.573 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -0.583 -1.511 -8.845 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.565 2.257 -7.622 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -1.225 1.866 -9.297 1.00 0.00 H new HETATM 0 HA HYP A 21 1.285 2.056 -8.899 1.00 0.00 H new HETATM 274 N HYP A 22 0.589 4.553 -9.078 1.00 0.00 N HETATM 275 CA HYP A 22 0.606 6.043 -9.027 1.00 0.00 C HETATM 276 C HYP A 22 -0.424 6.810 -8.146 1.00 0.00 C HETATM 277 O HYP A 22 -0.037 7.756 -7.459 1.00 0.00 O HETATM 278 CB HYP A 22 0.474 6.434 -10.512 1.00 0.00 C HETATM 279 CG HYP A 22 1.090 5.279 -11.299 1.00 0.00 C HETATM 280 CD HYP A 22 0.718 4.049 -10.465 1.00 0.00 C HETATM 281 OD1 HYP A 22 2.507 5.427 -11.368 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.485 3.278 -10.535 1.00 0.00 H new HETATM 0 HD22 HYP A 22 -0.215 3.604 -10.812 1.00 0.00 H new HETATM 0 HG HYP A 22 0.736 5.221 -12.328 1.00 0.00 H new HETATM 0 HD1 HYP A 22 2.890 4.680 -11.873 1.00 0.00 H new HETATM 0 HB3 HYP A 22 -0.570 6.582 -10.787 1.00 0.00 H new HETATM 0 HB2 HYP A 22 0.994 7.370 -10.718 1.00 0.00 H new HETATM 0 HA HYP A 22 1.516 6.347 -8.509 1.00 0.00 H new ATOM 289 N TYR A 23 -1.708 6.406 -8.163 1.00 0.00 N ATOM 290 CA TYR A 23 -2.786 7.032 -7.338 1.00 0.00 C ATOM 291 C TYR A 23 -2.648 6.926 -5.784 1.00 0.00 C ATOM 292 O TYR A 23 -3.086 7.828 -5.068 1.00 0.00 O ATOM 293 CB TYR A 23 -4.172 6.497 -7.824 1.00 0.00 C ATOM 294 CG TYR A 23 -4.453 4.980 -7.669 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.114 4.092 -8.698 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.977 4.470 -6.474 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.273 2.719 -8.525 1.00 0.00 C ATOM 298 CE2 TYR A 23 -5.119 3.096 -6.296 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.768 2.221 -7.323 1.00 0.00 C ATOM 300 OH TYR A 23 -4.888 0.867 -7.139 1.00 0.00 O ATOM 0 H TYR A 23 -2.039 5.637 -8.746 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.686 8.104 -7.507 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.949 7.039 -7.284 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.279 6.752 -8.878 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.727 4.474 -9.631 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.273 5.147 -5.686 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.012 2.041 -9.324 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.501 2.709 -5.363 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.248 0.689 -6.245 1.00 0.00 H new ATOM 310 N CYS A 24 -2.070 5.820 -5.287 1.00 0.00 N ATOM 311 CA CYS A 24 -1.957 5.508 -3.841 1.00 0.00 C ATOM 312 C CYS A 24 -0.831 6.241 -3.060 1.00 0.00 C ATOM 313 O CYS A 24 -0.970 6.476 -1.856 1.00 0.00 O ATOM 314 CB CYS A 24 -1.794 3.984 -3.786 1.00 0.00 C ATOM 315 SG CYS A 24 -1.920 3.352 -2.118 1.00 0.00 S ATOM 0 H CYS A 24 -1.659 5.102 -5.884 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.846 5.875 -3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.556 3.516 -4.409 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.826 3.708 -4.205 1.00 0.00 H new ATOM 320 N ASP A 25 0.242 6.615 -3.768 1.00 0.00 N ATOM 321 CA ASP A 25 1.301 7.518 -3.256 1.00 0.00 C ATOM 322 C ASP A 25 0.988 9.022 -3.540 1.00 0.00 C ATOM 323 O ASP A 25 1.358 9.862 -2.715 1.00 0.00 O ATOM 324 CB ASP A 25 2.659 7.065 -3.854 1.00 0.00 C ATOM 325 CG ASP A 25 3.891 7.650 -3.154 1.00 0.00 C ATOM 326 OD1 ASP A 25 4.439 7.113 -2.192 1.00 0.00 O ATOM 327 OD2 ASP A 25 4.299 8.832 -3.718 1.00 0.00 O ATOM 0 H ASP A 25 0.409 6.300 -4.724 1.00 0.00 H new ATOM 0 HA ASP A 25 1.348 7.444 -2.169 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.715 5.977 -3.811 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.689 7.344 -4.907 1.00 0.00 H new ATOM 333 N ARG A 26 0.304 9.362 -4.658 1.00 0.00 N ATOM 334 CA ARG A 26 -0.228 10.734 -4.884 1.00 0.00 C ATOM 335 C ARG A 26 -1.643 10.886 -4.233 1.00 0.00 C ATOM 336 O ARG A 26 -1.901 10.239 -3.210 1.00 0.00 O ATOM 337 CB ARG A 26 -0.229 11.035 -6.401 1.00 0.00 C ATOM 338 CG ARG A 26 1.082 11.615 -7.002 1.00 0.00 C ATOM 339 CD ARG A 26 2.427 10.887 -6.762 1.00 0.00 C ATOM 340 NE ARG A 26 2.530 9.551 -7.404 1.00 0.00 N ATOM 341 CZ ARG A 26 3.646 8.796 -7.419 1.00 0.00 C ATOM 342 NH1 ARG A 26 4.804 9.169 -6.877 1.00 0.00 N ATOM 343 NH2 ARG A 26 3.591 7.618 -8.010 1.00 0.00 N ATOM 0 H ARG A 26 0.106 8.710 -5.417 1.00 0.00 H new ATOM 0 HA ARG A 26 0.413 11.471 -4.400 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.466 10.112 -6.930 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.037 11.737 -6.607 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.940 11.689 -8.080 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.191 12.632 -6.624 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.237 11.516 -7.131 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.577 10.772 -5.688 1.00 0.00 H new ATOM 0 HE ARG A 26 1.699 9.180 -7.865 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.883 10.075 -6.415 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.612 8.548 -6.923 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.721 7.303 -8.439 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.419 7.023 -8.038 1.00 0.00 H new HETATM 357 N HYP A 27 -2.579 11.734 -4.747 1.00 0.00 N HETATM 358 CA HYP A 27 -3.917 11.933 -4.125 1.00 0.00 C HETATM 359 C HYP A 27 -4.886 10.730 -4.348 1.00 0.00 C HETATM 360 O HYP A 27 -5.545 10.627 -5.390 1.00 0.00 O HETATM 361 CB HYP A 27 -4.387 13.259 -4.763 1.00 0.00 C HETATM 362 CG HYP A 27 -3.637 13.366 -6.092 1.00 0.00 C HETATM 363 CD HYP A 27 -2.279 12.737 -5.786 1.00 0.00 C HETATM 364 OD1 HYP A 27 -3.507 14.717 -6.516 1.00 0.00 O HETATM 0 HD23 HYP A 27 -1.566 13.480 -5.430 1.00 0.00 H new HETATM 0 HD22 HYP A 27 -1.843 12.276 -6.672 1.00 0.00 H new HETATM 0 HG HYP A 27 -4.157 12.869 -6.910 1.00 0.00 H new HETATM 0 HD1 HYP A 27 -3.022 14.748 -7.367 1.00 0.00 H new HETATM 0 HB3 HYP A 27 -5.466 13.257 -4.921 1.00 0.00 H new HETATM 0 HB2 HYP A 27 -4.161 14.107 -4.116 1.00 0.00 H new HETATM 0 HA HYP A 27 -3.887 11.984 -3.037 1.00 0.00 H new ATOM 372 N SER A 28 -4.954 9.829 -3.348 1.00 0.00 N ATOM 373 CA SER A 28 -5.784 8.598 -3.421 1.00 0.00 C ATOM 374 C SER A 28 -7.310 8.855 -3.221 1.00 0.00 C ATOM 375 O SER A 28 -8.081 8.606 -4.153 1.00 0.00 O ATOM 376 CB SER A 28 -5.201 7.547 -2.445 1.00 0.00 C ATOM 377 OG SER A 28 -5.734 6.257 -2.722 1.00 0.00 O ATOM 0 H SER A 28 -4.442 9.927 -2.471 1.00 0.00 H new ATOM 0 HA SER A 28 -5.730 8.204 -4.436 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.115 7.524 -2.533 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.432 7.829 -1.418 1.00 0.00 H new ATOM 0 HG SER A 28 -5.354 5.605 -2.097 1.00 0.00 H new ATOM 383 N GLY A 29 -7.739 9.344 -2.040 1.00 0.00 N ATOM 384 CA GLY A 29 -9.166 9.621 -1.772 1.00 0.00 C ATOM 385 C GLY A 29 -9.358 10.170 -0.351 1.00 0.00 C ATOM 386 O GLY A 29 -9.189 11.373 -0.128 1.00 0.00 O ATOM 0 H GLY A 29 -7.120 9.555 -1.258 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.544 10.340 -2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.748 8.707 -1.895 1.00 0.00 H new ATOM 390 N GLY A 30 -9.711 9.283 0.595 1.00 0.00 N ATOM 391 CA GLY A 30 -9.934 9.663 2.009 1.00 0.00 C ATOM 392 C GLY A 30 -8.656 9.532 2.857 1.00 0.00 C ATOM 393 O GLY A 30 -7.804 10.420 2.867 1.00 0.00 O ATOM 0 H GLY A 30 -9.850 8.290 0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.294 10.691 2.054 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.715 9.033 2.434 1.00 0.00 H new HETATM 397 N NH2 A 31 -8.497 8.438 3.589 1.00 0.00 N TER 400 NH2 A 31