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= -0.294 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 43:sc= 0.246 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.923 -5.268 -7.797 1.00 0.00 N ATOM 2 CA GLY A 1 5.974 -4.177 -6.806 1.00 0.00 C ATOM 3 C GLY A 1 5.229 -4.556 -5.517 1.00 0.00 C ATOM 4 O GLY A 1 5.798 -5.231 -4.653 1.00 0.00 O ATOM 0 H1 GLY A 1 6.435 -4.981 -8.656 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.366 -6.120 -7.398 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.932 -5.473 -8.037 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.013 -3.944 -6.573 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.533 -3.276 -7.232 1.00 0.00 H new ATOM 9 N CYS A 2 3.962 -4.117 -5.401 1.00 0.00 N ATOM 10 CA CYS A 2 3.133 -4.345 -4.193 1.00 0.00 C ATOM 11 C CYS A 2 2.490 -5.765 -4.181 1.00 0.00 C ATOM 12 O CYS A 2 3.085 -6.662 -3.577 1.00 0.00 O ATOM 13 CB CYS A 2 2.140 -3.163 -4.060 1.00 0.00 C ATOM 14 SG CYS A 2 0.835 -3.565 -2.903 1.00 0.00 S ATOM 0 H CYS A 2 3.482 -3.597 -6.135 1.00 0.00 H new ATOM 0 HA CYS A 2 3.749 -4.352 -3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.670 -2.272 -3.724 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.711 -2.930 -5.034 1.00 0.00 H new ATOM 19 N CYS A 3 1.301 -5.979 -4.791 1.00 0.00 N ATOM 20 CA CYS A 3 0.529 -7.232 -4.627 1.00 0.00 C ATOM 21 C CYS A 3 -0.141 -7.519 -5.998 1.00 0.00 C ATOM 22 O CYS A 3 0.541 -8.067 -6.871 1.00 0.00 O ATOM 23 CB CYS A 3 -0.391 -7.094 -3.381 1.00 0.00 C ATOM 24 SG CYS A 3 0.040 -8.265 -2.097 1.00 0.00 S ATOM 0 H CYS A 3 0.854 -5.297 -5.404 1.00 0.00 H new ATOM 0 HA CYS A 3 1.122 -8.118 -4.400 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.318 -6.080 -2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.429 -7.247 -3.678 1.00 0.00 H new ATOM 29 N GLY A 4 -1.414 -7.129 -6.231 1.00 0.00 N ATOM 30 CA GLY A 4 -2.023 -7.194 -7.574 1.00 0.00 C ATOM 31 C GLY A 4 -2.689 -8.545 -7.966 1.00 0.00 C ATOM 32 O GLY A 4 -2.880 -9.408 -7.104 1.00 0.00 O ATOM 0 H GLY A 4 -2.036 -6.767 -5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.775 -6.408 -7.647 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.252 -6.967 -8.310 1.00 0.00 H new ATOM 36 N PRO A 5 -3.020 -8.782 -9.267 1.00 0.00 N ATOM 37 CA PRO A 5 -3.507 -10.104 -9.756 1.00 0.00 C ATOM 38 C PRO A 5 -2.484 -11.291 -9.853 1.00 0.00 C ATOM 39 O PRO A 5 -2.877 -12.373 -10.301 1.00 0.00 O ATOM 40 CB PRO A 5 -4.108 -9.732 -11.128 1.00 0.00 C ATOM 41 CG PRO A 5 -3.343 -8.495 -11.593 1.00 0.00 C ATOM 42 CD PRO A 5 -3.050 -7.734 -10.302 1.00 0.00 C ATOM 0 HA PRO A 5 -4.194 -10.537 -9.029 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.997 -10.551 -11.839 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.175 -9.524 -11.045 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.425 -8.766 -12.114 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.936 -7.895 -12.284 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.100 -7.203 -10.359 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.819 -6.990 -10.094 1.00 0.00 H new ATOM 50 N TYR A 6 -1.213 -11.119 -9.430 1.00 0.00 N ATOM 51 CA TYR A 6 -0.152 -12.157 -9.542 1.00 0.00 C ATOM 52 C TYR A 6 -0.085 -13.097 -8.285 1.00 0.00 C ATOM 53 O TYR A 6 -0.067 -14.306 -8.534 1.00 0.00 O ATOM 54 CB TYR A 6 1.214 -11.502 -9.901 1.00 0.00 C ATOM 55 CG TYR A 6 1.306 -10.923 -11.327 1.00 0.00 C ATOM 56 CD1 TYR A 6 1.718 -11.728 -12.395 1.00 0.00 C ATOM 57 CD2 TYR A 6 0.956 -9.588 -11.572 1.00 0.00 C ATOM 58 CE1 TYR A 6 1.780 -11.208 -13.686 1.00 0.00 C ATOM 59 CE2 TYR A 6 1.014 -9.072 -12.865 1.00 0.00 C ATOM 60 CZ TYR A 6 1.427 -9.881 -13.921 1.00 0.00 C ATOM 61 OH TYR A 6 1.485 -9.371 -15.194 1.00 0.00 O ATOM 0 H TYR A 6 -0.887 -10.254 -8.998 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.417 -12.821 -10.365 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.415 -10.703 -9.187 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.000 -12.246 -9.776 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.989 -12.758 -12.217 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.640 -8.956 -10.755 1.00 0.00 H new ATOM 0 HE1 TYR A 6 2.102 -11.834 -14.505 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.739 -8.044 -13.049 1.00 0.00 H new ATOM 0 HH TYR A 6 1.205 -8.432 -15.183 1.00 0.00 H new HETATM 71 N HYP A 7 -0.101 -12.679 -6.976 1.00 0.00 N HETATM 72 CA HYP A 7 -0.253 -13.601 -5.811 1.00 0.00 C HETATM 73 C HYP A 7 -1.486 -14.562 -5.820 1.00 0.00 C HETATM 74 O HYP A 7 -2.399 -14.428 -6.643 1.00 0.00 O HETATM 75 CB HYP A 7 -0.292 -12.621 -4.616 1.00 0.00 C HETATM 76 CG HYP A 7 0.491 -11.386 -5.064 1.00 0.00 C HETATM 77 CD HYP A 7 0.163 -11.289 -6.554 1.00 0.00 C HETATM 78 OD1 HYP A 7 1.888 -11.588 -4.870 1.00 0.00 O HETATM 0 HD23 HYP A 7 0.992 -10.857 -7.114 1.00 0.00 H new HETATM 0 HD22 HYP A 7 -0.704 -10.652 -6.727 1.00 0.00 H new HETATM 0 HG HYP A 7 0.233 -10.484 -4.509 1.00 0.00 H new HETATM 0 HD1 HYP A 7 2.377 -10.791 -5.162 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -1.318 -12.361 -4.357 1.00 0.00 H new HETATM 0 HB2 HYP A 7 0.157 -13.068 -3.729 1.00 0.00 H new HETATM 0 HA HYP A 7 0.560 -14.327 -5.796 1.00 0.00 H new ATOM 86 N ASN A 8 -1.482 -15.546 -4.901 1.00 0.00 N ATOM 87 CA ASN A 8 -2.459 -16.675 -4.907 1.00 0.00 C ATOM 88 C ASN A 8 -3.933 -16.245 -4.636 1.00 0.00 C ATOM 89 O ASN A 8 -4.786 -16.508 -5.490 1.00 0.00 O ATOM 90 CB ASN A 8 -2.008 -17.803 -3.933 1.00 0.00 C ATOM 91 CG ASN A 8 -0.732 -18.569 -4.346 1.00 0.00 C ATOM 92 OD1 ASN A 8 -0.744 -19.372 -5.278 1.00 0.00 O ATOM 93 ND2 ASN A 8 0.382 -18.341 -3.668 1.00 0.00 N ATOM 0 H ASN A 8 -0.810 -15.590 -4.135 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.457 -17.065 -5.925 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.845 -17.365 -2.948 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.824 -18.519 -3.832 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.240 -18.833 -3.917 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.382 -17.673 -2.897 1.00 0.00 H new ATOM 100 N ALA A 9 -4.229 -15.595 -3.489 1.00 0.00 N ATOM 101 CA ALA A 9 -5.607 -15.129 -3.157 1.00 0.00 C ATOM 102 C ALA A 9 -5.995 -13.693 -3.615 1.00 0.00 C ATOM 103 O ALA A 9 -6.700 -12.984 -2.889 1.00 0.00 O ATOM 104 CB ALA A 9 -5.782 -15.371 -1.643 1.00 0.00 C ATOM 0 H ALA A 9 -3.536 -15.378 -2.773 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.320 -15.705 -3.747 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.777 -15.048 -1.336 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.662 -16.433 -1.428 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.031 -14.803 -1.094 1.00 0.00 H new ATOM 110 N ALA A 10 -5.580 -13.292 -4.840 1.00 0.00 N ATOM 111 CA ALA A 10 -5.659 -11.892 -5.366 1.00 0.00 C ATOM 112 C ALA A 10 -5.528 -10.759 -4.314 1.00 0.00 C ATOM 113 O ALA A 10 -6.436 -9.954 -4.073 1.00 0.00 O ATOM 114 CB ALA A 10 -6.897 -11.676 -6.249 1.00 0.00 C ATOM 0 H ALA A 10 -5.170 -13.941 -5.512 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.760 -11.806 -5.977 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.913 -10.647 -6.608 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.860 -12.357 -7.100 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.798 -11.871 -5.667 1.00 0.00 H new ATOM 120 N CYS A 11 -4.327 -10.729 -3.714 1.00 0.00 N ATOM 121 CA CYS A 11 -3.868 -9.607 -2.843 1.00 0.00 C ATOM 122 C CYS A 11 -4.063 -8.222 -3.565 1.00 0.00 C ATOM 123 O CYS A 11 -4.023 -8.150 -4.799 1.00 0.00 O ATOM 124 CB CYS A 11 -2.421 -9.972 -2.453 1.00 0.00 C ATOM 125 SG CYS A 11 -1.704 -8.798 -1.301 1.00 0.00 S ATOM 0 H CYS A 11 -3.639 -11.476 -3.812 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.453 -9.482 -1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.408 -10.967 -2.008 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.806 -10.016 -3.352 1.00 0.00 H new ATOM 130 N HIS A 12 -4.241 -7.114 -2.825 1.00 0.00 N ATOM 131 CA HIS A 12 -4.708 -5.837 -3.449 1.00 0.00 C ATOM 132 C HIS A 12 -3.579 -4.906 -4.005 1.00 0.00 C ATOM 133 O HIS A 12 -2.559 -4.767 -3.327 1.00 0.00 O ATOM 134 CB HIS A 12 -5.556 -5.057 -2.400 1.00 0.00 C ATOM 135 CG HIS A 12 -6.935 -5.623 -2.008 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.697 -5.072 -0.987 1.00 0.00 N ATOM 137 CD2 HIS A 12 -7.635 -6.716 -2.580 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.797 -5.887 -1.028 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.853 -6.900 -1.946 1.00 0.00 N ATOM 0 H HIS A 12 -4.077 -7.062 -1.820 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.290 -6.125 -4.324 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.962 -4.970 -1.490 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.707 -4.047 -2.780 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.269 -7.321 -3.397 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.615 -5.731 -0.340 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.583 -7.592 -2.115 1.00 0.00 H new HETATM 148 N HYP A 13 -3.732 -4.227 -5.195 1.00 0.00 N HETATM 149 CA HYP A 13 -2.741 -3.256 -5.739 1.00 0.00 C HETATM 150 C HYP A 13 -2.192 -2.168 -4.771 1.00 0.00 C HETATM 151 O HYP A 13 -0.979 -2.111 -4.563 1.00 0.00 O HETATM 152 CB HYP A 13 -3.456 -2.639 -6.962 1.00 0.00 C HETATM 153 CG HYP A 13 -4.532 -3.634 -7.392 1.00 0.00 C HETATM 154 CD HYP A 13 -4.884 -4.400 -6.109 1.00 0.00 C HETATM 155 OD1 HYP A 13 -4.020 -4.509 -8.390 1.00 0.00 O HETATM 0 HD23 HYP A 13 -5.058 -5.455 -6.321 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -5.798 -4.010 -5.661 1.00 0.00 H new HETATM 0 HG HYP A 13 -5.406 -3.150 -7.827 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -4.717 -5.144 -8.657 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -3.899 -1.677 -6.706 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -2.750 -2.459 -7.773 1.00 0.00 H new HETATM 0 HA HYP A 13 -1.818 -3.788 -5.972 1.00 0.00 H new ATOM 163 N CYS A 14 -3.079 -1.356 -4.163 1.00 0.00 N ATOM 164 CA CYS A 14 -2.713 -0.405 -3.079 1.00 0.00 C ATOM 165 C CYS A 14 -3.002 -0.958 -1.647 1.00 0.00 C ATOM 166 O CYS A 14 -3.359 -0.194 -0.744 1.00 0.00 O ATOM 167 CB CYS A 14 -3.415 0.922 -3.464 1.00 0.00 C ATOM 168 SG CYS A 14 -3.604 2.158 -2.189 1.00 0.00 S ATOM 0 H CYS A 14 -4.070 -1.336 -4.405 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.638 -0.238 -3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.858 1.370 -4.287 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.407 0.679 -3.846 1.00 0.00 H new ATOM 173 N GLY A 15 -2.762 -2.268 -1.403 1.00 0.00 N ATOM 174 CA GLY A 15 -2.768 -2.832 -0.027 1.00 0.00 C ATOM 175 C GLY A 15 -1.427 -2.722 0.774 1.00 0.00 C ATOM 176 O GLY A 15 -1.353 -3.240 1.890 1.00 0.00 O ATOM 0 H GLY A 15 -2.563 -2.952 -2.133 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.550 -2.332 0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.043 -3.885 -0.090 1.00 0.00 H new ATOM 180 N CYS A 16 -0.385 -2.079 0.205 1.00 0.00 N ATOM 181 CA CYS A 16 0.992 -2.020 0.758 1.00 0.00 C ATOM 182 C CYS A 16 1.229 -0.796 1.691 1.00 0.00 C ATOM 183 O CYS A 16 0.298 -0.124 2.145 1.00 0.00 O ATOM 184 CB CYS A 16 1.888 -2.077 -0.511 1.00 0.00 C ATOM 185 SG CYS A 16 1.744 -3.739 -1.167 1.00 0.00 S ATOM 0 H CYS A 16 -0.477 -1.572 -0.675 1.00 0.00 H new ATOM 0 HA CYS A 16 1.221 -2.840 1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.564 -1.341 -1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.924 -1.847 -0.264 1.00 0.00 H new ATOM 190 N LYS A 17 2.510 -0.551 1.996 1.00 0.00 N ATOM 191 CA LYS A 17 2.982 0.676 2.682 1.00 0.00 C ATOM 192 C LYS A 17 3.912 1.435 1.721 1.00 0.00 C ATOM 193 O LYS A 17 3.546 2.454 1.132 1.00 0.00 O ATOM 194 CB LYS A 17 3.747 0.302 3.961 1.00 0.00 C ATOM 195 CG LYS A 17 2.855 -0.271 5.081 1.00 0.00 C ATOM 196 CD LYS A 17 1.909 0.737 5.780 1.00 0.00 C ATOM 197 CE LYS A 17 2.556 1.747 6.757 1.00 0.00 C ATOM 198 NZ LYS A 17 3.100 1.117 7.977 1.00 0.00 N ATOM 0 H LYS A 17 3.263 -1.202 1.774 1.00 0.00 H new ATOM 0 HA LYS A 17 2.133 1.301 2.958 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.515 -0.430 3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.261 1.187 4.337 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.250 -1.075 4.661 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.499 -0.719 5.838 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.385 1.301 5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.156 0.171 6.328 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.358 2.277 6.242 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.813 2.492 7.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.518 1.847 8.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.334 0.634 8.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.831 0.425 7.714 1.00 0.00 H new ATOM 212 N VAL A 18 5.119 0.875 1.590 1.00 0.00 N ATOM 213 CA VAL A 18 6.151 1.340 0.625 1.00 0.00 C ATOM 214 C VAL A 18 6.006 0.556 -0.721 1.00 0.00 C ATOM 215 O VAL A 18 6.012 -0.680 -0.748 1.00 0.00 O ATOM 216 CB VAL A 18 7.572 1.257 1.283 1.00 0.00 C ATOM 217 CG1 VAL A 18 8.075 -0.162 1.651 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.646 1.990 0.449 1.00 0.00 C ATOM 0 H VAL A 18 5.421 0.078 2.151 1.00 0.00 H new ATOM 0 HA VAL A 18 6.006 2.390 0.373 1.00 0.00 H new ATOM 0 HB VAL A 18 7.422 1.768 2.234 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.067 -0.092 2.098 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.388 -0.618 2.363 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.125 -0.775 0.751 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.613 1.905 0.945 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.706 1.541 -0.542 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.378 3.042 0.355 1.00 0.00 H new ATOM 228 N GLY A 19 5.907 1.307 -1.828 1.00 0.00 N ATOM 229 CA GLY A 19 5.975 0.738 -3.196 1.00 0.00 C ATOM 230 C GLY A 19 4.665 0.244 -3.854 1.00 0.00 C ATOM 231 O GLY A 19 4.675 -0.822 -4.475 1.00 0.00 O ATOM 0 H GLY A 19 5.778 2.319 -1.809 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.409 1.495 -3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.671 -0.100 -3.172 1.00 0.00 H new ATOM 235 N ARG A 20 3.580 1.037 -3.785 1.00 0.00 N ATOM 236 CA ARG A 20 2.342 0.781 -4.557 1.00 0.00 C ATOM 237 C ARG A 20 2.333 1.342 -6.007 1.00 0.00 C ATOM 238 O ARG A 20 3.296 1.977 -6.451 1.00 0.00 O ATOM 239 CB ARG A 20 1.165 1.578 -3.997 1.00 0.00 C ATOM 240 CG ARG A 20 0.466 1.130 -2.717 1.00 0.00 C ATOM 241 CD ARG A 20 1.022 1.763 -1.429 1.00 0.00 C ATOM 242 NE ARG A 20 -0.042 1.764 -0.396 1.00 0.00 N ATOM 243 CZ ARG A 20 -0.197 2.697 0.562 1.00 0.00 C ATOM 244 NH1 ARG A 20 0.659 3.692 0.782 1.00 0.00 N ATOM 245 NH2 ARG A 20 -1.265 2.619 1.333 1.00 0.00 N ATOM 0 H ARG A 20 3.533 1.869 -3.197 1.00 0.00 H new ATOM 0 HA ARG A 20 2.281 -0.306 -4.511 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.516 2.597 -3.832 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.407 1.624 -4.779 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.595 1.369 -2.795 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.544 0.046 -2.636 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.888 1.203 -1.077 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.359 2.781 -1.624 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.711 0.995 -0.413 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.496 3.782 0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.478 4.365 1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.941 1.868 1.193 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.414 3.309 2.069 1.00 0.00 H new HETATM 259 N HYP A 21 1.180 1.198 -6.721 1.00 0.00 N HETATM 260 CA HYP A 21 0.912 1.877 -8.019 1.00 0.00 C HETATM 261 C HYP A 21 1.075 3.442 -8.074 1.00 0.00 C HETATM 262 O HYP A 21 1.167 4.062 -7.009 1.00 0.00 O HETATM 263 CB HYP A 21 -0.577 1.517 -8.225 1.00 0.00 C HETATM 264 CG HYP A 21 -0.796 0.145 -7.594 1.00 0.00 C HETATM 265 CD HYP A 21 0.233 0.095 -6.463 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.536 -0.878 -8.550 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.748 -0.865 -6.447 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.249 0.214 -5.492 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.816 -0.006 -7.241 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -0.677 -1.755 -8.137 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.222 2.263 -7.760 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -0.826 1.498 -9.286 1.00 0.00 H new HETATM 0 HA HYP A 21 1.635 1.552 -8.767 1.00 0.00 H new HETATM 274 N HYP A 22 1.059 4.127 -9.258 1.00 0.00 N HETATM 275 CA HYP A 22 1.140 5.615 -9.349 1.00 0.00 C HETATM 276 C HYP A 22 0.131 6.540 -8.605 1.00 0.00 C HETATM 277 O HYP A 22 0.454 7.707 -8.370 1.00 0.00 O HETATM 278 CB HYP A 22 1.070 5.855 -10.870 1.00 0.00 C HETATM 279 CG HYP A 22 1.610 4.584 -11.525 1.00 0.00 C HETATM 280 CD HYP A 22 1.127 3.477 -10.584 1.00 0.00 C HETATM 281 OD1 HYP A 22 3.035 4.617 -11.574 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.816 2.632 -10.578 1.00 0.00 H new HETATM 0 HD22 HYP A 22 0.154 3.093 -10.889 1.00 0.00 H new HETATM 0 HG HYP A 22 1.273 4.450 -12.553 1.00 0.00 H new HETATM 0 HD1 HYP A 22 3.367 3.796 -11.994 1.00 0.00 H new HETATM 0 HB3 HYP A 22 0.046 6.052 -11.187 1.00 0.00 H new HETATM 0 HB2 HYP A 22 1.664 6.723 -11.155 1.00 0.00 H new HETATM 0 HA HYP A 22 2.039 5.913 -8.810 1.00 0.00 H new ATOM 289 N TYR A 23 -1.063 6.042 -8.250 1.00 0.00 N ATOM 290 CA TYR A 23 -2.049 6.779 -7.410 1.00 0.00 C ATOM 291 C TYR A 23 -1.799 6.682 -5.869 1.00 0.00 C ATOM 292 O TYR A 23 -2.012 7.673 -5.165 1.00 0.00 O ATOM 293 CB TYR A 23 -3.497 6.355 -7.815 1.00 0.00 C ATOM 294 CG TYR A 23 -3.875 4.854 -7.751 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.394 4.298 -6.578 1.00 0.00 C ATOM 296 CD2 TYR A 23 -3.657 4.028 -8.861 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.661 2.933 -6.505 1.00 0.00 C ATOM 298 CE2 TYR A 23 -3.931 2.664 -8.788 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.429 2.115 -7.608 1.00 0.00 C ATOM 300 OH TYR A 23 -4.669 0.767 -7.525 1.00 0.00 O ATOM 0 H TYR A 23 -1.383 5.116 -8.533 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.914 7.840 -7.618 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.192 6.899 -7.176 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.669 6.696 -8.836 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.589 4.930 -5.724 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.274 4.451 -9.778 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.049 2.508 -5.591 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.757 2.032 -9.646 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.456 0.343 -8.383 1.00 0.00 H new ATOM 310 N CYS A 24 -1.403 5.501 -5.356 1.00 0.00 N ATOM 311 CA CYS A 24 -1.126 5.283 -3.905 1.00 0.00 C ATOM 312 C CYS A 24 0.336 5.513 -3.412 1.00 0.00 C ATOM 313 O CYS A 24 0.569 5.537 -2.200 1.00 0.00 O ATOM 314 CB CYS A 24 -1.600 3.855 -3.579 1.00 0.00 C ATOM 315 SG CYS A 24 -3.357 3.838 -3.221 1.00 0.00 S ATOM 0 H CYS A 24 -1.264 4.667 -5.926 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.668 6.058 -3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.389 3.195 -4.420 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.046 3.469 -2.724 1.00 0.00 H new ATOM 320 N ASP A 25 1.295 5.676 -4.334 1.00 0.00 N ATOM 321 CA ASP A 25 2.731 5.923 -4.034 1.00 0.00 C ATOM 322 C ASP A 25 3.338 7.058 -4.911 1.00 0.00 C ATOM 323 O ASP A 25 4.145 7.833 -4.388 1.00 0.00 O ATOM 324 CB ASP A 25 3.508 4.586 -4.154 1.00 0.00 C ATOM 325 CG ASP A 25 4.930 4.590 -3.578 1.00 0.00 C ATOM 326 OD1 ASP A 25 5.943 4.636 -4.275 1.00 0.00 O ATOM 327 OD2 ASP A 25 4.933 4.533 -2.207 1.00 0.00 O ATOM 0 H ASP A 25 1.100 5.641 -5.335 1.00 0.00 H new ATOM 0 HA ASP A 25 2.822 6.287 -3.011 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.934 3.807 -3.652 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.563 4.312 -5.208 1.00 0.00 H new ATOM 333 N ARG A 26 2.966 7.179 -6.207 1.00 0.00 N ATOM 334 CA ARG A 26 3.333 8.359 -7.034 1.00 0.00 C ATOM 335 C ARG A 26 2.583 9.648 -6.543 1.00 0.00 C ATOM 336 O ARG A 26 1.372 9.535 -6.322 1.00 0.00 O ATOM 337 CB ARG A 26 2.958 8.027 -8.486 1.00 0.00 C ATOM 338 CG ARG A 26 3.650 8.937 -9.513 1.00 0.00 C ATOM 339 CD ARG A 26 5.181 8.781 -9.521 1.00 0.00 C ATOM 340 NE ARG A 26 5.808 9.709 -10.496 1.00 0.00 N ATOM 341 CZ ARG A 26 7.137 9.834 -10.681 1.00 0.00 C ATOM 342 NH1 ARG A 26 8.052 9.136 -10.010 1.00 0.00 N ATOM 343 NH2 ARG A 26 7.558 10.703 -11.582 1.00 0.00 N ATOM 0 H ARG A 26 2.415 6.479 -6.703 1.00 0.00 H new ATOM 0 HA ARG A 26 4.400 8.567 -6.950 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.220 6.990 -8.694 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.878 8.112 -8.604 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.263 8.714 -10.507 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.397 9.975 -9.298 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.575 8.976 -8.524 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.444 7.753 -9.772 1.00 0.00 H new ATOM 0 HE ARG A 26 5.192 10.291 -11.064 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.761 8.457 -9.306 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.044 9.280 -10.200 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.884 11.255 -12.113 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.557 10.823 -11.747 1.00 0.00 H new HETATM 357 N HYP A 27 3.210 10.851 -6.343 1.00 0.00 N HETATM 358 CA HYP A 27 2.566 12.021 -5.677 1.00 0.00 C HETATM 359 C HYP A 27 1.197 12.508 -6.248 1.00 0.00 C HETATM 360 O HYP A 27 1.132 13.143 -7.307 1.00 0.00 O HETATM 361 CB HYP A 27 3.658 13.107 -5.773 1.00 0.00 C HETATM 362 CG HYP A 27 4.986 12.352 -5.778 1.00 0.00 C HETATM 363 CD HYP A 27 4.660 11.063 -6.537 1.00 0.00 C HETATM 364 OD1 HYP A 27 5.391 12.057 -4.444 1.00 0.00 O HETATM 0 HD23 HYP A 27 5.236 10.222 -6.149 1.00 0.00 H new HETATM 0 HD22 HYP A 27 4.906 11.157 -7.595 1.00 0.00 H new HETATM 0 HG HYP A 27 5.800 12.918 -6.231 1.00 0.00 H new HETATM 0 HD1 HYP A 27 6.242 11.572 -4.460 1.00 0.00 H new HETATM 0 HB3 HYP A 27 3.541 13.702 -6.679 1.00 0.00 H new HETATM 0 HB2 HYP A 27 3.601 13.796 -4.930 1.00 0.00 H new HETATM 0 HA HYP A 27 2.262 11.753 -4.665 1.00 0.00 H new ATOM 372 N SER A 28 0.112 12.167 -5.526 1.00 0.00 N ATOM 373 CA SER A 28 -1.277 12.431 -5.966 1.00 0.00 C ATOM 374 C SER A 28 -1.816 13.754 -5.334 1.00 0.00 C ATOM 375 O SER A 28 -2.437 13.724 -4.265 1.00 0.00 O ATOM 376 CB SER A 28 -2.160 11.192 -5.666 1.00 0.00 C ATOM 377 OG SER A 28 -2.189 10.849 -4.283 1.00 0.00 O ATOM 0 H SER A 28 0.171 11.701 -4.621 1.00 0.00 H new ATOM 0 HA SER A 28 -1.305 12.588 -7.044 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.177 11.386 -6.008 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.789 10.341 -6.238 1.00 0.00 H new ATOM 0 HG SER A 28 -2.280 11.664 -3.746 1.00 0.00 H new ATOM 383 N GLY A 29 -1.574 14.912 -5.983 1.00 0.00 N ATOM 384 CA GLY A 29 -2.042 16.215 -5.463 1.00 0.00 C ATOM 385 C GLY A 29 -1.598 17.364 -6.381 1.00 0.00 C ATOM 386 O GLY A 29 -0.460 17.832 -6.274 1.00 0.00 O ATOM 0 H GLY A 29 -1.061 14.972 -6.862 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.129 16.209 -5.381 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.648 16.373 -4.459 1.00 0.00 H new ATOM 390 N GLY A 30 -2.503 17.811 -7.266 1.00 0.00 N ATOM 391 CA GLY A 30 -2.206 18.912 -8.205 1.00 0.00 C ATOM 392 C GLY A 30 -3.410 19.200 -9.114 1.00 0.00 C ATOM 393 O GLY A 30 -3.636 18.515 -10.112 1.00 0.00 O ATOM 0 H GLY A 30 -3.445 17.430 -7.353 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.944 19.811 -7.646 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.340 18.652 -8.814 1.00 0.00 H new HETATM 397 N NH2 A 31 -4.202 20.217 -8.803 1.00 0.00 N TER 400 NH2 A 31