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 -39:sc= 0.0952 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.797 -8.998 0.810 1.00 0.00 N ATOM 2 CA GLY A 1 7.449 -7.577 0.998 1.00 0.00 C ATOM 3 C GLY A 1 5.952 -7.402 1.288 1.00 0.00 C ATOM 4 O GLY A 1 5.529 -7.538 2.441 1.00 0.00 O ATOM 0 H1 GLY A 1 8.815 -9.083 0.616 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.563 -9.530 1.673 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.258 -9.384 0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.032 -7.164 1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.717 -7.014 0.104 1.00 0.00 H new ATOM 9 N CYS A 2 5.167 -7.095 0.239 1.00 0.00 N ATOM 10 CA CYS A 2 3.698 -6.920 0.335 1.00 0.00 C ATOM 11 C CYS A 2 3.052 -8.061 -0.510 1.00 0.00 C ATOM 12 O CYS A 2 3.264 -9.237 -0.192 1.00 0.00 O ATOM 13 CB CYS A 2 3.424 -5.437 -0.039 1.00 0.00 C ATOM 14 SG CYS A 2 1.687 -5.060 -0.241 1.00 0.00 S ATOM 0 H CYS A 2 5.531 -6.960 -0.704 1.00 0.00 H new ATOM 0 HA CYS A 2 3.235 -7.041 1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.840 -4.793 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.949 -5.201 -0.965 1.00 0.00 H new ATOM 19 N CYS A 3 2.245 -7.744 -1.539 1.00 0.00 N ATOM 20 CA CYS A 3 1.725 -8.742 -2.507 1.00 0.00 C ATOM 21 C CYS A 3 1.495 -8.046 -3.878 1.00 0.00 C ATOM 22 O CYS A 3 2.329 -8.240 -4.769 1.00 0.00 O ATOM 23 CB CYS A 3 0.499 -9.516 -1.981 1.00 0.00 C ATOM 24 SG CYS A 3 0.061 -10.797 -3.174 1.00 0.00 S ATOM 0 H CYS A 3 1.932 -6.792 -1.727 1.00 0.00 H new ATOM 0 HA CYS A 3 2.473 -9.522 -2.647 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.723 -9.963 -1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.340 -8.837 -1.832 1.00 0.00 H new ATOM 29 N GLY A 4 0.398 -7.266 -4.062 1.00 0.00 N ATOM 30 CA GLY A 4 0.094 -6.625 -5.369 1.00 0.00 C ATOM 31 C GLY A 4 -1.205 -7.125 -6.069 1.00 0.00 C ATOM 32 O GLY A 4 -2.052 -7.731 -5.410 1.00 0.00 O ATOM 0 H GLY A 4 -0.284 -7.067 -3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.014 -5.549 -5.217 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.936 -6.791 -6.041 1.00 0.00 H new ATOM 36 N PRO A 5 -1.430 -6.887 -7.392 1.00 0.00 N ATOM 37 CA PRO A 5 -2.702 -7.260 -8.078 1.00 0.00 C ATOM 38 C PRO A 5 -2.926 -8.738 -8.555 1.00 0.00 C ATOM 39 O PRO A 5 -3.930 -8.977 -9.234 1.00 0.00 O ATOM 40 CB PRO A 5 -2.725 -6.256 -9.252 1.00 0.00 C ATOM 41 CG PRO A 5 -1.259 -5.961 -9.561 1.00 0.00 C ATOM 42 CD PRO A 5 -0.598 -5.968 -8.187 1.00 0.00 C ATOM 0 HA PRO A 5 -3.523 -7.210 -7.363 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.232 -6.678 -10.120 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.260 -5.346 -8.981 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.827 -6.716 -10.218 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.139 -4.999 -10.059 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.434 -6.313 -8.243 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.577 -4.970 -7.750 1.00 0.00 H new ATOM 50 N TYR A 6 -2.050 -9.719 -8.235 1.00 0.00 N ATOM 51 CA TYR A 6 -2.042 -11.040 -8.935 1.00 0.00 C ATOM 52 C TYR A 6 -2.919 -12.097 -8.167 1.00 0.00 C ATOM 53 O TYR A 6 -4.031 -12.299 -8.669 1.00 0.00 O ATOM 54 CB TYR A 6 -0.574 -11.451 -9.267 1.00 0.00 C ATOM 55 CG TYR A 6 0.100 -10.623 -10.382 1.00 0.00 C ATOM 56 CD1 TYR A 6 -0.041 -10.995 -11.723 1.00 0.00 C ATOM 57 CD2 TYR A 6 0.845 -9.481 -10.063 1.00 0.00 C ATOM 58 CE1 TYR A 6 0.551 -10.234 -12.730 1.00 0.00 C ATOM 59 CE2 TYR A 6 1.433 -8.720 -11.070 1.00 0.00 C ATOM 60 CZ TYR A 6 1.288 -9.097 -12.404 1.00 0.00 C ATOM 61 OH TYR A 6 1.866 -8.347 -13.395 1.00 0.00 O ATOM 0 H TYR A 6 -1.343 -9.630 -7.505 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.535 -10.973 -9.905 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.025 -11.366 -8.360 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.564 -12.501 -9.559 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.611 -11.876 -11.979 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.964 -9.189 -9.030 1.00 0.00 H new ATOM 0 HE1 TYR A 6 0.438 -10.526 -13.764 1.00 0.00 H new ATOM 0 HE2 TYR A 6 2.002 -7.837 -10.817 1.00 0.00 H new ATOM 0 HH TYR A 6 2.342 -7.589 -12.996 1.00 0.00 H new HETATM 71 N HYP A 7 -2.587 -12.758 -7.007 1.00 0.00 N HETATM 72 CA HYP A 7 -3.512 -13.715 -6.321 1.00 0.00 C HETATM 73 C HYP A 7 -4.757 -13.059 -5.618 1.00 0.00 C HETATM 74 O HYP A 7 -5.175 -11.956 -5.989 1.00 0.00 O HETATM 75 CB HYP A 7 -2.537 -14.534 -5.438 1.00 0.00 C HETATM 76 CG HYP A 7 -1.338 -13.625 -5.176 1.00 0.00 C HETATM 77 CD HYP A 7 -1.220 -12.797 -6.456 1.00 0.00 C HETATM 78 OD1 HYP A 7 -0.157 -14.377 -4.927 1.00 0.00 O HETATM 0 HD23 HYP A 7 -0.523 -13.253 -7.159 1.00 0.00 H new HETATM 0 HD22 HYP A 7 -0.850 -11.794 -6.245 1.00 0.00 H new HETATM 0 HG HYP A 7 -1.468 -13.005 -4.289 1.00 0.00 H new HETATM 0 HD1 HYP A 7 0.592 -13.766 -4.765 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -3.013 -14.830 -4.503 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -2.229 -15.449 -5.943 1.00 0.00 H new HETATM 0 HA HYP A 7 -4.068 -14.359 -7.003 1.00 0.00 H new ATOM 86 N ASN A 8 -5.423 -13.781 -4.690 1.00 0.00 N ATOM 87 CA ASN A 8 -6.860 -13.536 -4.349 1.00 0.00 C ATOM 88 C ASN A 8 -7.130 -13.001 -2.909 1.00 0.00 C ATOM 89 O ASN A 8 -7.847 -12.002 -2.787 1.00 0.00 O ATOM 90 CB ASN A 8 -7.696 -14.826 -4.611 1.00 0.00 C ATOM 91 CG ASN A 8 -7.814 -15.267 -6.087 1.00 0.00 C ATOM 92 OD1 ASN A 8 -7.041 -16.094 -6.568 1.00 0.00 O ATOM 93 ND2 ASN A 8 -8.772 -14.729 -6.826 1.00 0.00 N ATOM 0 H ASN A 8 -4.997 -14.540 -4.159 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.173 -12.726 -5.008 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.254 -15.644 -4.042 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.700 -14.671 -4.217 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.874 -15.000 -7.804 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.408 -14.044 -6.417 1.00 0.00 H new ATOM 100 N ALA A 9 -6.624 -13.650 -1.834 1.00 0.00 N ATOM 101 CA ALA A 9 -7.030 -13.341 -0.433 1.00 0.00 C ATOM 102 C ALA A 9 -6.508 -11.977 0.115 1.00 0.00 C ATOM 103 O ALA A 9 -7.248 -10.992 0.043 1.00 0.00 O ATOM 104 CB ALA A 9 -6.676 -14.567 0.439 1.00 0.00 C ATOM 0 H ALA A 9 -5.931 -14.395 -1.906 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.107 -13.179 -0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.961 -14.373 1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.214 -15.442 0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.603 -14.753 0.387 1.00 0.00 H new ATOM 110 N ALA A 10 -5.263 -11.898 0.623 1.00 0.00 N ATOM 111 CA ALA A 10 -4.625 -10.598 0.996 1.00 0.00 C ATOM 112 C ALA A 10 -4.123 -9.681 -0.159 1.00 0.00 C ATOM 113 O ALA A 10 -3.827 -8.509 0.092 1.00 0.00 O ATOM 114 CB ALA A 10 -3.385 -10.898 1.864 1.00 0.00 C ATOM 0 H ALA A 10 -4.671 -12.712 0.788 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.429 -10.052 1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.904 -9.962 2.147 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.691 -11.435 2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.683 -11.509 1.297 1.00 0.00 H new ATOM 120 N CYS A 11 -4.011 -10.208 -1.392 1.00 0.00 N ATOM 121 CA CYS A 11 -3.323 -9.527 -2.501 1.00 0.00 C ATOM 122 C CYS A 11 -4.152 -8.366 -3.109 1.00 0.00 C ATOM 123 O CYS A 11 -5.187 -8.582 -3.748 1.00 0.00 O ATOM 124 CB CYS A 11 -2.958 -10.615 -3.529 1.00 0.00 C ATOM 125 SG CYS A 11 -1.429 -10.162 -4.343 1.00 0.00 S ATOM 0 H CYS A 11 -4.395 -11.118 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.421 -9.032 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.849 -11.579 -3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.757 -10.723 -4.263 1.00 0.00 H new ATOM 130 N HIS A 12 -3.670 -7.136 -2.868 1.00 0.00 N ATOM 131 CA HIS A 12 -4.309 -5.888 -3.357 1.00 0.00 C ATOM 132 C HIS A 12 -3.207 -4.945 -3.943 1.00 0.00 C ATOM 133 O HIS A 12 -2.141 -4.831 -3.322 1.00 0.00 O ATOM 134 CB HIS A 12 -5.064 -5.165 -2.205 1.00 0.00 C ATOM 135 CG HIS A 12 -6.316 -5.881 -1.687 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.507 -5.990 -2.391 1.00 0.00 N ATOM 137 CD2 HIS A 12 -6.428 -6.542 -0.448 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.243 -6.732 -1.505 1.00 0.00 C ATOM 139 NE2 HIS A 12 -7.684 -7.108 -0.314 1.00 0.00 N ATOM 0 H HIS A 12 -2.822 -6.971 -2.326 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.033 -6.141 -4.132 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.374 -5.027 -1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.351 -4.171 -2.549 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.644 -6.599 0.293 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.256 -7.018 -1.745 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.080 -7.651 0.454 1.00 0.00 H new HETATM 148 N HYP A 13 -3.404 -4.211 -5.083 1.00 0.00 N HETATM 149 CA HYP A 13 -2.412 -3.224 -5.598 1.00 0.00 C HETATM 150 C HYP A 13 -2.058 -2.049 -4.636 1.00 0.00 C HETATM 151 O HYP A 13 -0.875 -1.837 -4.357 1.00 0.00 O HETATM 152 CB HYP A 13 -3.018 -2.774 -6.943 1.00 0.00 C HETATM 153 CG HYP A 13 -4.516 -3.080 -6.852 1.00 0.00 C HETATM 154 CD HYP A 13 -4.624 -4.281 -5.912 1.00 0.00 C HETATM 155 OD1 HYP A 13 -5.070 -3.359 -8.132 1.00 0.00 O HETATM 0 HD23 HYP A 13 -4.673 -5.217 -6.468 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -5.524 -4.226 -5.300 1.00 0.00 H new HETATM 0 HG HYP A 13 -5.081 -2.227 -6.476 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -6.026 -3.552 -8.040 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -2.846 -1.711 -7.113 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -2.560 -3.308 -7.776 1.00 0.00 H new HETATM 0 HA HYP A 13 -1.427 -3.678 -5.705 1.00 0.00 H new ATOM 163 N CYS A 14 -3.074 -1.341 -4.103 1.00 0.00 N ATOM 164 CA CYS A 14 -2.891 -0.338 -3.021 1.00 0.00 C ATOM 165 C CYS A 14 -3.072 -0.896 -1.569 1.00 0.00 C ATOM 166 O CYS A 14 -3.400 -0.126 -0.659 1.00 0.00 O ATOM 167 CB CYS A 14 -3.862 0.812 -3.365 1.00 0.00 C ATOM 168 SG CYS A 14 -3.625 2.236 -2.292 1.00 0.00 S ATOM 0 H CYS A 14 -4.043 -1.444 -4.405 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.856 0.003 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.716 1.112 -4.403 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.889 0.458 -3.277 1.00 0.00 H new ATOM 173 N GLY A 15 -2.803 -2.198 -1.311 1.00 0.00 N ATOM 174 CA GLY A 15 -2.720 -2.736 0.071 1.00 0.00 C ATOM 175 C GLY A 15 -1.419 -2.371 0.849 1.00 0.00 C ATOM 176 O GLY A 15 -1.451 -2.240 2.074 1.00 0.00 O ATOM 0 H GLY A 15 -2.640 -2.894 -2.038 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.577 -2.372 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.805 -3.822 0.027 1.00 0.00 H new ATOM 180 N CYS A 16 -0.294 -2.211 0.125 1.00 0.00 N ATOM 181 CA CYS A 16 1.046 -1.928 0.678 1.00 0.00 C ATOM 182 C CYS A 16 1.240 -0.526 1.320 1.00 0.00 C ATOM 183 O CYS A 16 0.511 0.432 1.040 1.00 0.00 O ATOM 184 CB CYS A 16 2.006 -2.039 -0.534 1.00 0.00 C ATOM 185 SG CYS A 16 1.665 -3.521 -1.505 1.00 0.00 S ATOM 0 H CYS A 16 -0.292 -2.277 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 16 1.225 -2.629 1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.903 -1.156 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.038 -2.061 -0.183 1.00 0.00 H new ATOM 190 N LYS A 17 2.290 -0.438 2.151 1.00 0.00 N ATOM 191 CA LYS A 17 2.800 0.845 2.688 1.00 0.00 C ATOM 192 C LYS A 17 3.769 1.496 1.685 1.00 0.00 C ATOM 193 O LYS A 17 3.444 2.481 1.018 1.00 0.00 O ATOM 194 CB LYS A 17 3.560 0.577 3.988 1.00 0.00 C ATOM 195 CG LYS A 17 2.622 0.178 5.139 1.00 0.00 C ATOM 196 CD LYS A 17 3.364 -0.035 6.474 1.00 0.00 C ATOM 197 CE LYS A 17 2.423 -0.395 7.640 1.00 0.00 C ATOM 198 NZ LYS A 17 3.168 -0.591 8.897 1.00 0.00 N ATOM 0 H LYS A 17 2.814 -1.252 2.473 1.00 0.00 H new ATOM 0 HA LYS A 17 1.956 1.512 2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.288 -0.217 3.824 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.119 1.469 4.270 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.866 0.952 5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.097 -0.739 4.871 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.100 -0.830 6.351 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.914 0.872 6.726 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.687 0.398 7.772 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.873 -1.304 7.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.504 -0.832 9.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.853 -1.364 8.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.673 0.285 9.141 1.00 0.00 H new ATOM 212 N VAL A 18 4.949 0.875 1.606 1.00 0.00 N ATOM 213 CA VAL A 18 5.978 1.163 0.571 1.00 0.00 C ATOM 214 C VAL A 18 5.798 0.182 -0.635 1.00 0.00 C ATOM 215 O VAL A 18 5.630 -1.029 -0.453 1.00 0.00 O ATOM 216 CB VAL A 18 7.432 1.125 1.160 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.712 2.312 2.111 1.00 0.00 C ATOM 218 CG2 VAL A 18 7.861 -0.200 1.838 1.00 0.00 C ATOM 0 H VAL A 18 5.232 0.147 2.262 1.00 0.00 H new ATOM 0 HA VAL A 18 5.834 2.181 0.209 1.00 0.00 H new ATOM 0 HB VAL A 18 8.050 1.209 0.266 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.731 2.240 2.492 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.593 3.249 1.568 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.010 2.284 2.944 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.883 -0.106 2.206 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.193 -0.415 2.672 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.809 -1.013 1.114 1.00 0.00 H new ATOM 228 N GLY A 19 5.853 0.725 -1.864 1.00 0.00 N ATOM 229 CA GLY A 19 5.756 -0.077 -3.107 1.00 0.00 C ATOM 230 C GLY A 19 4.310 -0.262 -3.610 1.00 0.00 C ATOM 231 O GLY A 19 3.712 -1.319 -3.393 1.00 0.00 O ATOM 0 H GLY A 19 5.965 1.725 -2.028 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.345 0.405 -3.888 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.200 -1.057 -2.933 1.00 0.00 H new ATOM 235 N ARG A 20 3.773 0.774 -4.278 1.00 0.00 N ATOM 236 CA ARG A 20 2.361 0.814 -4.739 1.00 0.00 C ATOM 237 C ARG A 20 2.175 1.694 -6.027 1.00 0.00 C ATOM 238 O ARG A 20 2.965 2.619 -6.249 1.00 0.00 O ATOM 239 CB ARG A 20 1.391 1.253 -3.606 1.00 0.00 C ATOM 240 CG ARG A 20 1.420 2.682 -3.018 1.00 0.00 C ATOM 241 CD ARG A 20 2.603 3.079 -2.117 1.00 0.00 C ATOM 242 NE ARG A 20 3.747 3.612 -2.892 1.00 0.00 N ATOM 243 CZ ARG A 20 4.862 4.139 -2.355 1.00 0.00 C ATOM 244 NH1 ARG A 20 5.036 4.347 -1.052 1.00 0.00 N ATOM 245 NH2 ARG A 20 5.844 4.474 -3.172 1.00 0.00 N ATOM 0 H ARG A 20 4.302 1.613 -4.517 1.00 0.00 H new ATOM 0 HA ARG A 20 2.100 -0.208 -5.014 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.379 1.084 -3.974 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.547 0.566 -2.774 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.387 3.384 -3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.504 2.824 -2.445 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.273 3.829 -1.398 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.928 2.210 -1.545 1.00 0.00 H new ATOM 0 HE ARG A 20 3.685 3.577 -3.909 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.297 4.102 -0.393 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.909 4.751 -0.712 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.743 4.331 -4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.704 4.876 -2.798 1.00 0.00 H new HETATM 259 N HYP A 21 1.118 1.463 -6.866 1.00 0.00 N HETATM 260 CA HYP A 21 0.807 2.264 -8.088 1.00 0.00 C HETATM 261 C HYP A 21 0.850 3.834 -8.062 1.00 0.00 C HETATM 262 O HYP A 21 0.795 4.405 -6.969 1.00 0.00 O HETATM 263 CB HYP A 21 -0.646 1.815 -8.359 1.00 0.00 C HETATM 264 CG HYP A 21 -0.752 0.365 -7.896 1.00 0.00 C HETATM 265 CD HYP A 21 0.247 0.276 -6.743 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.378 -0.515 -8.953 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.830 -0.643 -6.802 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.267 0.267 -5.782 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.762 0.084 -7.598 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -0.447 -1.443 -8.646 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.353 2.446 -7.820 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -0.886 1.901 -9.419 1.00 0.00 H new HETATM 0 HA HYP A 21 1.591 2.072 -8.821 1.00 0.00 H new HETATM 274 N HYP A 22 0.876 4.564 -9.222 1.00 0.00 N HETATM 275 CA HYP A 22 0.716 6.048 -9.281 1.00 0.00 C HETATM 276 C HYP A 22 -0.496 6.727 -8.569 1.00 0.00 C HETATM 277 O HYP A 22 -0.334 7.824 -8.031 1.00 0.00 O HETATM 278 CB HYP A 22 0.691 6.323 -10.797 1.00 0.00 C HETATM 279 CG HYP A 22 1.468 5.179 -11.447 1.00 0.00 C HETATM 280 CD HYP A 22 1.122 3.982 -10.560 1.00 0.00 C HETATM 281 OD1 HYP A 22 2.868 5.444 -11.410 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.938 3.260 -10.534 1.00 0.00 H new HETATM 0 HD22 HYP A 22 0.242 3.456 -10.931 1.00 0.00 H new HETATM 0 HG HYP A 22 1.216 5.024 -12.496 1.00 0.00 H new HETATM 0 HD1 HYP A 22 3.353 4.702 -11.828 1.00 0.00 H new HETATM 0 HB3 HYP A 22 -0.333 6.360 -11.170 1.00 0.00 H new HETATM 0 HB2 HYP A 22 1.149 7.285 -11.026 1.00 0.00 H new HETATM 0 HA HYP A 22 1.525 6.497 -8.705 1.00 0.00 H new ATOM 289 N TYR A 23 -1.684 6.087 -8.563 1.00 0.00 N ATOM 290 CA TYR A 23 -2.853 6.532 -7.746 1.00 0.00 C ATOM 291 C TYR A 23 -2.733 6.325 -6.197 1.00 0.00 C ATOM 292 O TYR A 23 -3.318 7.098 -5.434 1.00 0.00 O ATOM 293 CB TYR A 23 -4.160 5.890 -8.312 1.00 0.00 C ATOM 294 CG TYR A 23 -4.354 4.358 -8.171 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.936 3.823 -7.015 1.00 0.00 C ATOM 296 CD2 TYR A 23 -3.938 3.492 -9.189 1.00 0.00 C ATOM 297 CE1 TYR A 23 -5.072 2.444 -6.867 1.00 0.00 C ATOM 298 CE2 TYR A 23 -4.088 2.114 -9.045 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.647 1.589 -7.882 1.00 0.00 C ATOM 300 OH TYR A 23 -4.765 0.233 -7.727 1.00 0.00 O ATOM 0 H TYR A 23 -1.868 5.251 -9.118 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.882 7.617 -7.848 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.006 6.377 -7.826 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.217 6.135 -9.373 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.282 4.483 -6.233 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.499 3.894 -10.090 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.507 2.038 -5.966 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.770 1.452 -9.837 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.423 -0.219 -8.527 1.00 0.00 H new ATOM 310 N CYS A 24 -2.011 5.275 -5.759 1.00 0.00 N ATOM 311 CA CYS A 24 -1.809 4.938 -4.323 1.00 0.00 C ATOM 312 C CYS A 24 -0.652 5.700 -3.606 1.00 0.00 C ATOM 313 O CYS A 24 -0.697 5.879 -2.387 1.00 0.00 O ATOM 314 CB CYS A 24 -1.647 3.408 -4.254 1.00 0.00 C ATOM 315 SG CYS A 24 -1.744 2.812 -2.562 1.00 0.00 S ATOM 0 H CYS A 24 -1.544 4.626 -6.393 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.678 5.279 -3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.422 2.931 -4.854 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.688 3.123 -4.687 1.00 0.00 H new ATOM 320 N ASP A 25 0.340 6.170 -4.377 1.00 0.00 N ATOM 321 CA ASP A 25 1.392 7.110 -3.916 1.00 0.00 C ATOM 322 C ASP A 25 0.952 8.598 -4.114 1.00 0.00 C ATOM 323 O ASP A 25 1.258 9.419 -3.244 1.00 0.00 O ATOM 324 CB ASP A 25 2.716 6.778 -4.656 1.00 0.00 C ATOM 325 CG ASP A 25 3.960 7.543 -4.173 1.00 0.00 C ATOM 326 OD1 ASP A 25 4.636 8.263 -4.907 1.00 0.00 O ATOM 327 OD2 ASP A 25 4.221 7.334 -2.843 1.00 0.00 O ATOM 0 H ASP A 25 0.442 5.907 -5.357 1.00 0.00 H new ATOM 0 HA ASP A 25 1.553 6.988 -2.845 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.908 5.710 -4.557 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.578 6.980 -5.718 1.00 0.00 H new ATOM 333 N ARG A 26 0.237 8.944 -5.211 1.00 0.00 N ATOM 334 CA ARG A 26 -0.411 10.275 -5.361 1.00 0.00 C ATOM 335 C ARG A 26 -1.620 10.475 -4.383 1.00 0.00 C ATOM 336 O ARG A 26 -2.088 9.476 -3.823 1.00 0.00 O ATOM 337 CB ARG A 26 -0.941 10.405 -6.797 1.00 0.00 C ATOM 338 CG ARG A 26 0.134 10.639 -7.877 1.00 0.00 C ATOM 339 CD ARG A 26 0.796 12.030 -7.815 1.00 0.00 C ATOM 340 NE ARG A 26 1.716 12.250 -8.961 1.00 0.00 N ATOM 341 CZ ARG A 26 2.433 13.374 -9.158 1.00 0.00 C ATOM 342 NH1 ARG A 26 2.401 14.430 -8.347 1.00 0.00 N ATOM 343 NH2 ARG A 26 3.214 13.432 -10.222 1.00 0.00 N ATOM 0 H ARG A 26 0.093 8.322 -6.006 1.00 0.00 H new ATOM 0 HA ARG A 26 0.341 11.029 -5.129 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.492 9.498 -7.047 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.652 11.230 -6.831 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.906 9.876 -7.777 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.319 10.507 -8.860 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.025 12.801 -7.814 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.348 12.129 -6.880 1.00 0.00 H new ATOM 0 HE ARG A 26 1.811 11.499 -9.645 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.807 14.418 -7.518 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.970 15.250 -8.555 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.261 12.641 -10.864 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.770 14.268 -10.401 1.00 0.00 H new HETATM 357 N HYP A 27 -2.159 11.710 -4.137 1.00 0.00 N HETATM 358 CA HYP A 27 -3.158 11.970 -3.059 1.00 0.00 C HETATM 359 C HYP A 27 -4.465 11.117 -3.089 1.00 0.00 C HETATM 360 O HYP A 27 -5.367 11.349 -3.900 1.00 0.00 O HETATM 361 CB HYP A 27 -3.432 13.482 -3.204 1.00 0.00 C HETATM 362 CG HYP A 27 -2.161 14.079 -3.804 1.00 0.00 C HETATM 363 CD HYP A 27 -1.634 12.967 -4.715 1.00 0.00 C HETATM 364 OD1 HYP A 27 -1.219 14.367 -2.773 1.00 0.00 O HETATM 0 HD23 HYP A 27 -0.544 12.963 -4.742 1.00 0.00 H new HETATM 0 HD22 HYP A 27 -1.977 13.102 -5.741 1.00 0.00 H new HETATM 0 HG HYP A 27 -2.337 15.014 -4.336 1.00 0.00 H new HETATM 0 HD1 HYP A 27 -0.407 14.748 -3.169 1.00 0.00 H new HETATM 0 HB3 HYP A 27 -4.292 13.664 -3.849 1.00 0.00 H new HETATM 0 HB2 HYP A 27 -3.658 13.933 -2.238 1.00 0.00 H new HETATM 0 HA HYP A 27 -2.758 11.670 -2.091 1.00 0.00 H new ATOM 372 N SER A 28 -4.519 10.104 -2.201 1.00 0.00 N ATOM 373 CA SER A 28 -5.598 9.085 -2.198 1.00 0.00 C ATOM 374 C SER A 28 -6.881 9.571 -1.462 1.00 0.00 C ATOM 375 O SER A 28 -7.909 9.755 -2.122 1.00 0.00 O ATOM 376 CB SER A 28 -5.050 7.743 -1.650 1.00 0.00 C ATOM 377 OG SER A 28 -4.001 7.233 -2.470 1.00 0.00 O ATOM 0 H SER A 28 -3.823 9.966 -1.469 1.00 0.00 H new ATOM 0 HA SER A 28 -5.918 8.919 -3.227 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.682 7.887 -0.634 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.858 7.014 -1.596 1.00 0.00 H new ATOM 0 HG SER A 28 -4.217 7.390 -3.413 1.00 0.00 H new ATOM 383 N GLY A 29 -6.827 9.794 -0.131 1.00 0.00 N ATOM 384 CA GLY A 29 -7.981 10.290 0.650 1.00 0.00 C ATOM 385 C GLY A 29 -7.946 11.819 0.822 1.00 0.00 C ATOM 386 O GLY A 29 -7.249 12.324 1.709 1.00 0.00 O ATOM 0 H GLY A 29 -5.989 9.637 0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.907 10.002 0.152 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.986 9.815 1.631 1.00 0.00 H new ATOM 390 N GLY A 30 -8.703 12.536 -0.023 1.00 0.00 N ATOM 391 CA GLY A 30 -8.759 14.010 0.028 1.00 0.00 C ATOM 392 C GLY A 30 -9.681 14.565 -1.067 1.00 0.00 C ATOM 393 O GLY A 30 -9.288 14.699 -2.227 1.00 0.00 O ATOM 0 H GLY A 30 -9.286 12.121 -0.750 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.117 14.330 1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.756 14.420 -0.094 1.00 0.00 H new HETATM 397 N NH2 A 31 -10.916 14.910 -0.732 1.00 0.00 N TER 400 NH2 A 31