USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 221 hydrogens (11 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 5 DHA H2 : A 5 DHA N : A 4 GLN C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 GLN C :(H bumps) USER MOD NoAdj-H: A 31 DHA H2 : A 31 DHA N : A 30 ILE C :(H bumps) USER MOD Single : A 1 TRP N :NH3+ -144:sc= 0.878 (180deg=0.248) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc=-0.00564 X(o=-0.0056,f=-0.01) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 29 HIS : no HD1:sc= -2.67! C(o=-2.7!,f=-3.9!) USER MOD Single : A 32 LYS NZ :NH3+ -139:sc= 1.23 (180deg=0.692) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 35.696 59.449 15.278 1.00 0.00 N ATOM 2 CA TRP A 1 35.376 58.307 16.165 1.00 0.00 C ATOM 3 C TRP A 1 36.554 57.396 16.173 1.00 0.00 C ATOM 4 O TRP A 1 37.296 57.308 15.189 1.00 0.00 O ATOM 5 CB TRP A 1 33.976 57.710 15.963 1.00 0.00 C ATOM 6 CG TRP A 1 32.754 58.594 16.074 1.00 0.00 C ATOM 7 CD1 TRP A 1 31.933 59.118 15.116 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.250 59.064 17.332 1.00 0.00 C ATOM 9 NE1 TRP A 1 30.866 59.781 15.676 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.084 59.760 17.032 1.00 0.00 C ATOM 11 CE3 TRP A 1 32.619 58.797 18.629 1.00 0.00 C ATOM 12 CZ2 TRP A 1 30.382 60.360 18.041 1.00 0.00 C ATOM 13 CZ3 TRP A 1 31.947 59.382 19.676 1.00 0.00 C ATOM 14 CH2 TRP A 1 30.811 60.076 19.330 1.00 0.00 C ATOM 0 H1 TRP A 1 35.277 60.318 15.666 1.00 0.00 H new ATOM 0 H2 TRP A 1 36.728 59.561 15.214 1.00 0.00 H new ATOM 0 H3 TRP A 1 35.308 59.271 14.330 1.00 0.00 H new ATOM 0 HA TRP A 1 35.241 58.633 17.196 1.00 0.00 H new ATOM 0 HB2 TRP A 1 33.958 57.254 14.973 1.00 0.00 H new ATOM 0 HB3 TRP A 1 33.860 56.904 16.687 1.00 0.00 H new ATOM 0 HD1 TRP A 1 32.101 59.024 14.053 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.076 60.201 15.186 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.441 58.124 18.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 29.545 61.015 17.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 32.287 59.302 20.698 1.00 0.00 H new ATOM 0 HH2 TRP A 1 30.193 60.435 20.140 1.00 0.00 H new ATOM 27 N LYS A 2 36.810 56.711 17.297 1.00 0.00 N ATOM 28 CA LYS A 2 38.054 56.062 17.577 1.00 0.00 C ATOM 29 C LYS A 2 38.239 54.720 16.951 1.00 0.00 C ATOM 30 O LYS A 2 39.237 54.488 16.270 1.00 0.00 O ATOM 31 CB LYS A 2 38.293 56.119 19.096 1.00 0.00 C ATOM 32 CG LYS A 2 38.475 57.484 19.745 1.00 0.00 C ATOM 33 CD LYS A 2 38.946 57.266 21.188 1.00 0.00 C ATOM 34 CE LYS A 2 39.413 58.508 21.942 1.00 0.00 C ATOM 35 NZ LYS A 2 39.906 58.068 23.265 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.124 56.603 18.044 1.00 0.00 H new ATOM 0 HA LYS A 2 38.850 56.613 17.075 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.451 55.628 19.584 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.180 55.525 19.316 1.00 0.00 H new ATOM 0 HG2 LYS A 2 39.205 58.074 19.191 1.00 0.00 H new ATOM 0 HG3 LYS A 2 37.538 58.040 19.730 1.00 0.00 H new ATOM 0 HD2 LYS A 2 38.130 56.812 21.749 1.00 0.00 H new ATOM 0 HD3 LYS A 2 39.764 56.546 21.176 1.00 0.00 H new ATOM 0 HE2 LYS A 2 40.202 59.018 21.389 1.00 0.00 H new ATOM 0 HE3 LYS A 2 38.594 59.218 22.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 40.233 58.894 23.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 39.137 57.597 23.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 40.695 57.403 23.138 1.00 0.00 H new ATOM 49 N SER A 3 37.236 53.842 17.134 1.00 0.00 N ATOM 50 CA SER A 3 37.276 52.426 16.928 1.00 0.00 C ATOM 51 C SER A 3 38.449 51.681 17.475 1.00 0.00 C ATOM 52 O SER A 3 39.211 51.115 16.692 1.00 0.00 O ATOM 53 CB SER A 3 36.635 51.939 15.623 1.00 0.00 C ATOM 0 H SER A 3 36.318 54.151 17.454 1.00 0.00 H new ATOM 0 HA SER A 3 36.552 52.058 17.655 1.00 0.00 H new ATOM 58 N GLN A 4 38.663 51.547 18.792 1.00 0.00 N ATOM 59 CA GLN A 4 38.982 50.278 19.380 1.00 0.00 C ATOM 60 C GLN A 4 40.395 49.870 19.190 1.00 0.00 C ATOM 61 O GLN A 4 40.780 48.783 19.616 1.00 0.00 O ATOM 62 CB GLN A 4 38.023 49.145 18.951 1.00 0.00 C ATOM 63 CG GLN A 4 36.618 49.319 19.526 1.00 0.00 C ATOM 64 CD GLN A 4 36.330 48.768 20.912 1.00 0.00 C ATOM 65 OE1 GLN A 4 35.774 49.504 21.729 1.00 0.00 O ATOM 66 NE2 GLN A 4 36.594 47.450 21.101 1.00 0.00 N ATOM 0 H GLN A 4 38.616 52.319 19.457 1.00 0.00 H new ATOM 0 HA GLN A 4 38.838 50.440 20.448 1.00 0.00 H new ATOM 0 HB2 GLN A 4 37.966 49.114 17.863 1.00 0.00 H new ATOM 0 HB3 GLN A 4 38.429 48.187 19.276 1.00 0.00 H new ATOM 0 HG2 GLN A 4 36.395 50.386 19.540 1.00 0.00 H new ATOM 0 HG3 GLN A 4 35.916 48.856 18.832 1.00 0.00 H new ATOM 0 HE21 GLN A 4 37.060 46.913 20.369 1.00 0.00 H new ATOM 0 HE22 GLN A 4 36.327 46.996 21.975 1.00 0.00 H new HETATM 75 N DHA A 5 41.206 50.823 18.683 1.00 0.00 N HETATM 76 CA DHA A 5 42.568 50.818 18.541 1.00 0.00 C HETATM 77 CB DHA A 5 43.427 51.556 19.541 1.00 0.00 C HETATM 78 C DHA A 5 43.141 50.582 17.198 1.00 0.00 C HETATM 79 O DHA A 5 43.752 49.531 16.993 1.00 0.00 O HETATM 0 HB2 DHA A 5 44.512 51.555 19.433 1.00 0.00 H new HETATM 0 HB1 DHA A 5 42.962 52.089 20.370 1.00 0.00 H new ATOM 83 N PHE A 6 43.068 51.502 16.223 1.00 0.00 N ATOM 84 CA PHE A 6 42.028 52.480 16.088 1.00 0.00 C ATOM 85 C PHE A 6 41.683 52.310 14.652 1.00 0.00 C ATOM 86 O PHE A 6 42.467 51.812 13.838 1.00 0.00 O ATOM 87 CB PHE A 6 42.482 53.922 16.353 1.00 0.00 C ATOM 88 CG PHE A 6 42.524 54.337 17.783 1.00 0.00 C ATOM 89 CD1 PHE A 6 43.675 54.794 18.393 1.00 0.00 C ATOM 90 CD2 PHE A 6 41.430 54.227 18.611 1.00 0.00 C ATOM 91 CE1 PHE A 6 43.773 55.114 19.721 1.00 0.00 C ATOM 92 CE2 PHE A 6 41.512 54.448 19.964 1.00 0.00 C ATOM 93 CZ PHE A 6 42.694 54.860 20.531 1.00 0.00 C ATOM 0 H PHE A 6 43.771 51.570 15.487 1.00 0.00 H new ATOM 0 HA PHE A 6 41.220 52.333 16.804 1.00 0.00 H new ATOM 0 HB2 PHE A 6 43.477 54.054 15.927 1.00 0.00 H new ATOM 0 HB3 PHE A 6 41.814 54.597 15.818 1.00 0.00 H new ATOM 0 HD1 PHE A 6 44.558 54.907 17.782 1.00 0.00 H new ATOM 0 HD2 PHE A 6 40.476 53.958 18.183 1.00 0.00 H new ATOM 0 HE1 PHE A 6 44.675 55.554 20.120 1.00 0.00 H new ATOM 0 HE2 PHE A 6 40.642 54.297 20.586 1.00 0.00 H new ATOM 0 HZ PHE A 6 42.773 54.983 21.601 1.00 0.00 H new ATOM 103 N CYS A 7 40.431 52.688 14.338 1.00 0.00 N ATOM 104 CA CYS A 7 39.763 52.080 13.219 1.00 0.00 C ATOM 105 C CYS A 7 39.543 53.049 12.109 1.00 0.00 C ATOM 106 O CYS A 7 39.198 52.642 11.000 1.00 0.00 O ATOM 107 CB CYS A 7 38.344 51.612 13.585 1.00 0.00 C ATOM 108 SG CYS A 7 37.201 52.887 14.173 1.00 0.00 S ATOM 0 H CYS A 7 39.890 53.393 14.839 1.00 0.00 H new ATOM 0 HA CYS A 7 40.413 51.255 12.928 1.00 0.00 H new ATOM 0 HB2 CYS A 7 37.904 51.137 12.708 1.00 0.00 H new ATOM 0 HB3 CYS A 7 38.425 50.845 14.355 1.00 0.00 H new ATOM 113 N THR A 8 39.859 54.335 12.330 1.00 0.00 N ATOM 114 CA THR A 8 40.834 55.001 11.525 1.00 0.00 C ATOM 115 C THR A 8 41.931 55.321 12.471 1.00 0.00 C ATOM 116 O THR A 8 41.575 55.921 13.482 1.00 0.00 O ATOM 117 CB THR A 8 40.271 56.067 10.628 1.00 0.00 C ATOM 118 CG2 THR A 8 39.952 55.314 9.318 1.00 0.00 C ATOM 0 H THR A 8 39.443 54.912 13.061 1.00 0.00 H new ATOM 0 HA THR A 8 41.255 54.393 10.724 1.00 0.00 H new ATOM 0 HG21 THR A 8 39.532 56.010 8.591 1.00 0.00 H new ATOM 0 HG22 THR A 8 40.867 54.878 8.917 1.00 0.00 H new ATOM 0 HG23 THR A 8 39.231 54.522 9.520 1.00 0.00 H new ATOM 125 N PRO A 9 43.202 55.050 12.390 1.00 0.00 N ATOM 126 CA PRO A 9 44.174 55.489 13.352 1.00 0.00 C ATOM 127 C PRO A 9 44.298 56.963 13.489 1.00 0.00 C ATOM 128 O PRO A 9 44.889 57.410 14.473 1.00 0.00 O ATOM 129 CB PRO A 9 45.469 54.963 12.706 1.00 0.00 C ATOM 130 CG PRO A 9 45.029 53.603 12.135 1.00 0.00 C ATOM 131 CD PRO A 9 43.614 53.909 11.598 1.00 0.00 C ATOM 0 HA PRO A 9 43.925 55.142 14.355 1.00 0.00 H new ATOM 0 HB2 PRO A 9 45.834 55.631 11.926 1.00 0.00 H new ATOM 0 HB3 PRO A 9 46.272 54.856 13.435 1.00 0.00 H new ATOM 0 HG2 PRO A 9 45.697 53.259 11.346 1.00 0.00 H new ATOM 0 HG3 PRO A 9 45.014 52.827 12.900 1.00 0.00 H new ATOM 0 HD2 PRO A 9 43.628 54.141 10.533 1.00 0.00 H new ATOM 0 HD3 PRO A 9 42.941 53.062 11.730 1.00 0.00 H new ATOM 139 N GLY A 10 43.806 57.736 12.511 1.00 0.00 N ATOM 140 CA GLY A 10 43.695 59.169 12.584 1.00 0.00 C ATOM 141 C GLY A 10 42.333 59.561 12.125 1.00 0.00 C ATOM 142 O GLY A 10 42.262 60.600 11.477 1.00 0.00 O ATOM 0 H GLY A 10 43.469 57.354 11.628 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.864 59.511 13.605 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.455 59.640 11.961 1.00 0.00 H new ATOM 146 N CYS A 11 41.253 58.863 12.531 1.00 0.00 N ATOM 147 CA CYS A 11 39.990 58.840 11.853 1.00 0.00 C ATOM 148 C CYS A 11 39.193 60.087 11.636 1.00 0.00 C ATOM 149 O CYS A 11 38.561 60.228 10.598 1.00 0.00 O ATOM 150 CB CYS A 11 39.071 57.756 12.437 1.00 0.00 C ATOM 151 SG CYS A 11 38.607 56.653 11.067 1.00 0.00 S ATOM 0 H CYS A 11 41.262 58.287 13.373 1.00 0.00 H new ATOM 0 HA CYS A 11 40.346 58.634 10.844 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.582 57.200 13.223 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.185 58.204 12.888 1.00 0.00 H new ATOM 156 N VAL A 12 38.951 61.013 12.586 1.00 0.00 N ATOM 157 CA VAL A 12 39.799 61.464 13.643 1.00 0.00 C ATOM 158 C VAL A 12 39.610 60.526 14.785 1.00 0.00 C ATOM 159 O VAL A 12 38.568 59.923 15.022 1.00 0.00 O ATOM 160 CB VAL A 12 39.569 62.886 14.084 1.00 0.00 C ATOM 161 CG1 VAL A 12 39.647 63.826 12.879 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.150 62.998 14.661 1.00 0.00 C ATOM 0 H VAL A 12 38.054 61.498 12.609 1.00 0.00 H new ATOM 0 HA VAL A 12 40.823 61.466 13.269 1.00 0.00 H new ATOM 0 HB VAL A 12 40.324 63.155 14.823 1.00 0.00 H new ATOM 0 HG11 VAL A 12 39.480 64.852 13.207 1.00 0.00 H new ATOM 0 HG12 VAL A 12 40.632 63.748 12.420 1.00 0.00 H new ATOM 0 HG13 VAL A 12 38.885 63.549 12.151 1.00 0.00 H new ATOM 0 HG21 VAL A 12 37.969 64.023 14.985 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.423 62.725 13.896 1.00 0.00 H new ATOM 0 HG23 VAL A 12 38.049 62.325 15.513 1.00 0.00 H new ATOM 172 N THR A 13 40.663 60.370 15.618 1.00 0.00 N ATOM 173 CA THR A 13 40.653 59.818 16.933 1.00 0.00 C ATOM 174 C THR A 13 40.651 60.947 17.891 1.00 0.00 C ATOM 175 O THR A 13 40.868 60.751 19.087 1.00 0.00 O ATOM 176 CB THR A 13 41.719 58.800 17.236 1.00 0.00 C ATOM 177 CG2 THR A 13 41.544 57.534 16.378 1.00 0.00 C ATOM 0 H THR A 13 41.600 60.658 15.338 1.00 0.00 H new ATOM 0 HA THR A 13 39.748 59.218 17.026 1.00 0.00 H new ATOM 0 HG21 THR A 13 42.330 56.818 16.621 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.571 57.088 16.582 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.608 57.798 15.322 1.00 0.00 H new ATOM 184 N GLY A 14 40.403 62.160 17.352 1.00 0.00 N ATOM 185 CA GLY A 14 40.300 63.420 18.003 1.00 0.00 C ATOM 186 C GLY A 14 41.651 63.932 18.385 1.00 0.00 C ATOM 187 O GLY A 14 41.772 65.045 18.883 1.00 0.00 O ATOM 0 H GLY A 14 40.260 62.256 16.347 1.00 0.00 H new ATOM 0 HA2 GLY A 14 39.808 64.136 17.344 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.677 63.325 18.893 1.00 0.00 H new ATOM 191 N VAL A 15 42.702 63.143 18.099 1.00 0.00 N ATOM 192 CA VAL A 15 44.083 63.497 18.164 1.00 0.00 C ATOM 193 C VAL A 15 44.606 64.633 17.343 1.00 0.00 C ATOM 194 O VAL A 15 45.490 65.350 17.802 1.00 0.00 O ATOM 195 CB VAL A 15 44.819 62.189 18.179 1.00 0.00 C ATOM 196 CG1 VAL A 15 46.354 62.174 18.094 1.00 0.00 C ATOM 197 CG2 VAL A 15 44.367 61.535 19.495 1.00 0.00 C ATOM 0 H VAL A 15 42.571 62.177 17.797 1.00 0.00 H new ATOM 0 HA VAL A 15 44.282 64.059 19.076 1.00 0.00 H new ATOM 0 HB VAL A 15 44.568 61.677 17.250 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.710 61.144 18.118 1.00 0.00 H new ATOM 0 HG12 VAL A 15 46.672 62.646 17.164 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.771 62.722 18.939 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.851 60.565 19.604 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.643 62.175 20.333 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.285 61.401 19.482 1.00 0.00 H new ATOM 207 N LEU A 16 44.182 64.885 16.091 1.00 0.00 N ATOM 208 CA LEU A 16 43.302 64.205 15.195 1.00 0.00 C ATOM 209 C LEU A 16 43.818 62.911 14.672 1.00 0.00 C ATOM 210 O LEU A 16 43.082 61.919 14.637 1.00 0.00 O ATOM 211 CB LEU A 16 43.081 65.102 13.971 1.00 0.00 C ATOM 212 CG LEU A 16 42.230 66.373 14.150 1.00 0.00 C ATOM 213 CD1 LEU A 16 42.865 67.497 14.975 1.00 0.00 C ATOM 214 CD2 LEU A 16 41.916 67.034 12.801 1.00 0.00 C ATOM 0 H LEU A 16 44.529 65.727 15.632 1.00 0.00 H new ATOM 0 HA LEU A 16 42.400 63.994 15.770 1.00 0.00 H new ATOM 0 HB2 LEU A 16 44.059 65.405 13.598 1.00 0.00 H new ATOM 0 HB3 LEU A 16 42.617 64.496 13.193 1.00 0.00 H new ATOM 0 HG LEU A 16 41.356 65.985 14.673 1.00 0.00 H new ATOM 0 HD11 LEU A 16 42.176 68.339 15.033 1.00 0.00 H new ATOM 0 HD12 LEU A 16 43.080 67.134 15.980 1.00 0.00 H new ATOM 0 HD13 LEU A 16 43.792 67.819 14.499 1.00 0.00 H new ATOM 0 HD21 LEU A 16 41.314 67.928 12.965 1.00 0.00 H new ATOM 0 HD22 LEU A 16 42.847 67.309 12.305 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.364 66.335 12.173 1.00 0.00 H new ATOM 226 N GLN A 17 45.132 62.954 14.421 1.00 0.00 N ATOM 227 CA GLN A 17 45.862 61.993 13.643 1.00 0.00 C ATOM 228 C GLN A 17 47.015 61.417 14.384 1.00 0.00 C ATOM 229 O GLN A 17 47.801 62.091 15.050 1.00 0.00 O ATOM 230 CB GLN A 17 46.271 62.610 12.295 1.00 0.00 C ATOM 231 CG GLN A 17 47.014 63.919 12.546 1.00 0.00 C ATOM 232 CD GLN A 17 47.431 64.472 11.196 1.00 0.00 C ATOM 233 OE1 GLN A 17 46.917 65.439 10.630 1.00 0.00 O ATOM 234 NE2 GLN A 17 48.528 63.854 10.686 1.00 0.00 N ATOM 0 H GLN A 17 45.727 63.701 14.779 1.00 0.00 H new ATOM 0 HA GLN A 17 45.203 61.149 13.441 1.00 0.00 H new ATOM 0 HB2 GLN A 17 46.906 61.918 11.743 1.00 0.00 H new ATOM 0 HB3 GLN A 17 45.388 62.791 11.682 1.00 0.00 H new ATOM 0 HG2 GLN A 17 46.374 64.629 13.070 1.00 0.00 H new ATOM 0 HG3 GLN A 17 47.886 63.750 13.177 1.00 0.00 H new ATOM 0 HE21 GLN A 17 48.936 63.055 11.172 1.00 0.00 H new ATOM 0 HE22 GLN A 17 48.944 64.189 9.817 1.00 0.00 H new HETATM 243 N MDH A 18 47.250 60.102 14.203 1.00 0.00 N HETATM 244 CA MDH A 18 48.140 59.459 15.025 1.00 0.00 C HETATM 245 C MDH A 18 47.631 59.186 16.394 1.00 0.00 C HETATM 246 O MDH A 18 48.445 59.230 17.314 1.00 0.00 O HETATM 247 CB MDH A 18 48.910 58.394 14.297 1.00 0.00 C HETATM 248 CG MDH A 18 49.939 59.048 13.429 1.00 0.00 C HETATM 0 HG3 MDH A 18 49.446 59.702 12.710 1.00 0.00 H new HETATM 0 HG2 MDH A 18 50.617 59.635 14.048 1.00 0.00 H new HETATM 0 HG1 MDH A 18 50.504 58.284 12.896 1.00 0.00 H new HETATM 0 HB MDH A 18 48.746 57.320 14.386 1.00 0.00 H new ATOM 254 N CYS A 19 46.385 58.741 16.622 1.00 0.00 N ATOM 255 CA CYS A 19 45.745 58.374 17.836 1.00 0.00 C ATOM 256 C CYS A 19 46.473 57.358 18.653 1.00 0.00 C ATOM 257 O CYS A 19 46.481 57.437 19.877 1.00 0.00 O ATOM 258 CB CYS A 19 44.260 58.020 17.635 1.00 0.00 C ATOM 259 SG CYS A 19 43.387 59.425 16.892 1.00 0.00 S ATOM 0 H CYS A 19 45.744 58.626 15.837 1.00 0.00 H new ATOM 0 HA CYS A 19 45.782 59.278 18.443 1.00 0.00 H new ATOM 0 HB2 CYS A 19 44.170 57.144 16.993 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.806 57.763 18.592 1.00 0.00 H new ATOM 264 N PHE A 20 47.136 56.397 17.983 1.00 0.00 N ATOM 265 CA PHE A 20 48.115 55.540 18.587 1.00 0.00 C ATOM 266 C PHE A 20 49.224 55.364 17.610 1.00 0.00 C ATOM 267 O PHE A 20 48.961 55.294 16.413 1.00 0.00 O ATOM 268 CB PHE A 20 47.463 54.180 18.851 1.00 0.00 C ATOM 269 CG PHE A 20 48.067 53.631 20.094 1.00 0.00 C ATOM 270 CD1 PHE A 20 47.616 54.141 21.291 1.00 0.00 C ATOM 271 CD2 PHE A 20 49.040 52.664 20.074 1.00 0.00 C ATOM 272 CE1 PHE A 20 48.297 53.866 22.450 1.00 0.00 C ATOM 273 CE2 PHE A 20 49.680 52.376 21.261 1.00 0.00 C ATOM 274 CZ PHE A 20 49.300 52.927 22.466 1.00 0.00 C ATOM 0 H PHE A 20 46.988 56.209 16.991 1.00 0.00 H new ATOM 0 HA PHE A 20 48.489 55.962 19.520 1.00 0.00 H new ATOM 0 HB2 PHE A 20 46.384 54.287 18.963 1.00 0.00 H new ATOM 0 HB3 PHE A 20 47.631 53.505 18.012 1.00 0.00 H new ATOM 0 HD1 PHE A 20 46.729 54.756 21.317 1.00 0.00 H new ATOM 0 HD2 PHE A 20 49.296 52.147 19.161 1.00 0.00 H new ATOM 0 HE1 PHE A 20 48.042 54.392 23.358 1.00 0.00 H new ATOM 0 HE2 PHE A 20 50.514 51.690 21.246 1.00 0.00 H new ATOM 0 HZ PHE A 20 49.774 52.631 23.390 1.00 0.00 H new ATOM 284 N ILE A 21 50.479 55.114 18.030 1.00 0.00 N ATOM 285 CA ILE A 21 51.622 54.869 17.206 1.00 0.00 C ATOM 286 C ILE A 21 52.307 53.790 17.974 1.00 0.00 C ATOM 287 O ILE A 21 52.561 54.000 19.160 1.00 0.00 O ATOM 288 CB ILE A 21 52.505 56.073 17.120 1.00 0.00 C ATOM 289 CG1 ILE A 21 51.598 57.226 16.658 1.00 0.00 C ATOM 290 CG2 ILE A 21 53.604 55.901 16.056 1.00 0.00 C ATOM 291 CD1 ILE A 21 52.274 58.553 16.351 1.00 0.00 C ATOM 0 H ILE A 21 50.710 55.081 19.023 1.00 0.00 H new ATOM 0 HA ILE A 21 51.372 54.617 16.175 1.00 0.00 H new ATOM 0 HB ILE A 21 52.986 56.245 18.083 1.00 0.00 H new ATOM 0 HG12 ILE A 21 51.066 56.902 15.764 1.00 0.00 H new ATOM 0 HG13 ILE A 21 50.848 57.398 17.430 1.00 0.00 H new ATOM 0 HG21 ILE A 21 54.224 56.797 16.025 1.00 0.00 H new ATOM 0 HG22 ILE A 21 54.223 55.040 16.308 1.00 0.00 H new ATOM 0 HG23 ILE A 21 53.144 55.744 15.080 1.00 0.00 H new ATOM 0 HD11 ILE A 21 51.524 59.279 16.037 1.00 0.00 H new ATOM 0 HD12 ILE A 21 52.781 58.918 17.244 1.00 0.00 H new ATOM 0 HD13 ILE A 21 53.002 58.414 15.552 1.00 0.00 H new ATOM 303 N GLN A 22 52.513 52.591 17.387 1.00 0.00 N ATOM 304 CA GLN A 22 52.938 52.345 16.042 1.00 0.00 C ATOM 305 C GLN A 22 51.876 51.965 15.070 1.00 0.00 C ATOM 306 O GLN A 22 52.133 52.071 13.868 1.00 0.00 O ATOM 307 CB GLN A 22 54.128 51.378 15.945 1.00 0.00 C ATOM 308 CG GLN A 22 55.217 51.615 14.889 1.00 0.00 C ATOM 309 CD GLN A 22 56.338 50.587 14.897 1.00 0.00 C ATOM 310 OE1 GLN A 22 56.368 49.537 15.531 1.00 0.00 O ATOM 311 NE2 GLN A 22 57.376 50.950 14.091 1.00 0.00 N ATOM 0 H GLN A 22 52.368 51.722 17.902 1.00 0.00 H new ATOM 0 HA GLN A 22 53.266 53.337 15.731 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.617 51.364 16.919 1.00 0.00 H new ATOM 0 HB3 GLN A 22 53.724 50.380 15.777 1.00 0.00 H new ATOM 0 HG2 GLN A 22 54.754 51.621 13.902 1.00 0.00 H new ATOM 0 HG3 GLN A 22 55.647 52.604 15.045 1.00 0.00 H new ATOM 0 HE21 GLN A 22 57.335 51.826 13.571 1.00 0.00 H new ATOM 0 HE22 GLN A 22 58.193 50.345 14.008 1.00 0.00 H new ATOM 320 N THR A 23 50.610 51.616 15.379 1.00 0.00 N ATOM 321 CA THR A 23 49.604 51.336 14.392 1.00 0.00 C ATOM 322 C THR A 23 49.138 52.477 13.551 1.00 0.00 C ATOM 323 O THR A 23 48.205 52.449 12.751 1.00 0.00 O ATOM 324 CB THR A 23 48.515 50.470 14.959 1.00 0.00 C ATOM 325 CG2 THR A 23 47.502 51.282 15.783 1.00 0.00 C ATOM 0 H THR A 23 50.276 51.526 16.339 1.00 0.00 H new ATOM 0 HA THR A 23 50.118 50.752 13.629 1.00 0.00 H new ATOM 0 HG21 THR A 23 46.733 50.615 16.173 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.015 51.769 16.612 1.00 0.00 H new ATOM 0 HG23 THR A 23 47.039 52.038 15.148 1.00 0.00 H new ATOM 332 N ALA A 24 49.928 53.561 13.527 1.00 0.00 N ATOM 333 CA ALA A 24 50.050 54.519 12.467 1.00 0.00 C ATOM 334 C ALA A 24 50.689 53.978 11.240 1.00 0.00 C ATOM 335 O ALA A 24 50.398 54.405 10.120 1.00 0.00 O ATOM 336 CB ALA A 24 51.006 55.631 12.933 1.00 0.00 C ATOM 0 H ALA A 24 50.534 53.789 14.315 1.00 0.00 H new ATOM 0 HA ALA A 24 49.035 54.844 12.240 1.00 0.00 H new ATOM 0 HB1 ALA A 24 51.115 56.373 12.142 1.00 0.00 H new ATOM 0 HB2 ALA A 24 50.601 56.109 13.825 1.00 0.00 H new ATOM 0 HB3 ALA A 24 51.981 55.200 13.163 1.00 0.00 H new ATOM 342 N THR A 25 51.368 52.840 11.428 1.00 0.00 N ATOM 343 CA THR A 25 51.450 51.784 10.467 1.00 0.00 C ATOM 344 C THR A 25 51.092 50.519 11.176 1.00 0.00 C ATOM 345 O THR A 25 51.889 49.679 11.585 1.00 0.00 O ATOM 346 CB THR A 25 52.749 51.680 9.731 1.00 0.00 C ATOM 347 CG2 THR A 25 53.314 53.084 9.432 1.00 0.00 C ATOM 0 H THR A 25 51.884 52.643 12.286 1.00 0.00 H new ATOM 0 HA THR A 25 50.748 52.003 9.662 1.00 0.00 H new ATOM 0 HG21 THR A 25 54.259 52.990 8.897 1.00 0.00 H new ATOM 0 HG22 THR A 25 52.604 53.639 8.819 1.00 0.00 H new ATOM 0 HG23 THR A 25 53.479 53.617 10.368 1.00 0.00 H new ATOM 354 N CYS A 26 49.770 50.310 11.311 1.00 0.00 N ATOM 355 CA CYS A 26 49.255 48.982 11.461 1.00 0.00 C ATOM 356 C CYS A 26 48.210 48.980 10.401 1.00 0.00 C ATOM 357 O CYS A 26 47.718 50.034 10.001 1.00 0.00 O ATOM 358 CB CYS A 26 48.719 48.603 12.851 1.00 0.00 C ATOM 359 SG CYS A 26 47.497 49.620 13.728 1.00 0.00 S ATOM 0 H CYS A 26 49.066 51.048 11.317 1.00 0.00 H new ATOM 0 HA CYS A 26 50.029 48.221 11.363 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.289 47.606 12.759 1.00 0.00 H new ATOM 0 HB3 CYS A 26 49.585 48.518 13.508 1.00 0.00 H new ATOM 364 N ASN A 27 48.154 47.789 9.774 1.00 0.00 N ATOM 365 CA ASN A 27 48.195 47.622 8.351 1.00 0.00 C ATOM 366 C ASN A 27 49.570 47.668 7.789 1.00 0.00 C ATOM 367 O ASN A 27 49.803 46.989 6.789 1.00 0.00 O ATOM 368 CB ASN A 27 47.191 48.510 7.609 1.00 0.00 C ATOM 369 CG ASN A 27 46.700 47.957 6.276 1.00 0.00 C ATOM 370 OD1 ASN A 27 45.962 46.977 6.350 1.00 0.00 O ATOM 371 ND2 ASN A 27 47.071 48.532 5.100 1.00 0.00 N ATOM 0 H ASN A 27 48.077 46.906 10.279 1.00 0.00 H new ATOM 0 HA ASN A 27 47.857 46.602 8.168 1.00 0.00 H new ATOM 0 HB2 ASN A 27 46.329 48.676 8.255 1.00 0.00 H new ATOM 0 HB3 ASN A 27 47.650 49.483 7.434 1.00 0.00 H new ATOM 0 HD21 ASN A 27 46.733 48.150 4.217 1.00 0.00 H new ATOM 0 HD22 ASN A 27 47.687 49.345 5.102 1.00 0.00 H new ATOM 378 N CYS A 28 50.548 48.395 8.351 1.00 0.00 N ATOM 379 CA CYS A 28 51.943 48.147 8.161 1.00 0.00 C ATOM 380 C CYS A 28 52.401 46.984 8.973 1.00 0.00 C ATOM 381 O CYS A 28 53.142 46.104 8.537 1.00 0.00 O ATOM 382 CB CYS A 28 52.945 49.272 8.483 1.00 0.00 C ATOM 383 SG CYS A 28 52.333 50.948 8.132 1.00 0.00 S ATOM 0 H CYS A 28 50.361 49.189 8.963 1.00 0.00 H new ATOM 0 HA CYS A 28 51.965 47.997 7.082 1.00 0.00 H new ATOM 0 HB2 CYS A 28 53.215 49.211 9.537 1.00 0.00 H new ATOM 0 HB3 CYS A 28 53.857 49.104 7.910 1.00 0.00 H new ATOM 388 N HIS A 29 52.076 47.059 10.274 1.00 0.00 N ATOM 389 CA HIS A 29 52.567 46.038 11.161 1.00 0.00 C ATOM 390 C HIS A 29 51.590 45.776 12.252 1.00 0.00 C ATOM 391 O HIS A 29 50.400 46.089 12.249 1.00 0.00 O ATOM 392 CB HIS A 29 53.923 46.576 11.635 1.00 0.00 C ATOM 393 CG HIS A 29 54.671 45.790 12.671 1.00 0.00 C ATOM 394 ND1 HIS A 29 55.087 44.502 12.409 1.00 0.00 N ATOM 395 CD2 HIS A 29 55.195 46.261 13.834 1.00 0.00 C ATOM 396 CE1 HIS A 29 55.800 44.166 13.466 1.00 0.00 C ATOM 397 NE2 HIS A 29 55.894 45.183 14.361 1.00 0.00 N ATOM 0 H HIS A 29 51.503 47.785 10.703 1.00 0.00 H new ATOM 0 HA HIS A 29 52.693 45.063 10.691 1.00 0.00 H new ATOM 0 HB2 HIS A 29 54.567 46.674 10.761 1.00 0.00 H new ATOM 0 HB3 HIS A 29 53.765 47.580 12.028 1.00 0.00 H new ATOM 0 HD2 HIS A 29 55.091 47.251 14.253 1.00 0.00 H new ATOM 0 HE1 HIS A 29 56.255 43.196 13.604 1.00 0.00 H new ATOM 0 HE2 HIS A 29 56.386 45.159 15.254 1.00 0.00 H new ATOM 405 N ILE A 30 52.088 44.964 13.212 1.00 0.00 N ATOM 406 CA ILE A 30 51.388 44.556 14.379 1.00 0.00 C ATOM 407 C ILE A 30 50.729 45.690 15.101 1.00 0.00 C ATOM 408 O ILE A 30 51.357 46.741 15.247 1.00 0.00 O ATOM 409 CB ILE A 30 52.364 43.842 15.261 1.00 0.00 C ATOM 410 CG1 ILE A 30 52.935 42.601 14.553 1.00 0.00 C ATOM 411 CG2 ILE A 30 51.839 43.470 16.656 1.00 0.00 C ATOM 412 CD1 ILE A 30 51.990 41.402 14.506 1.00 0.00 C ATOM 0 H ILE A 30 53.030 44.577 13.161 1.00 0.00 H new ATOM 0 HA ILE A 30 50.570 43.897 14.089 1.00 0.00 H new ATOM 0 HB ILE A 30 53.156 44.569 15.441 1.00 0.00 H new ATOM 0 HG12 ILE A 30 53.205 42.874 13.533 1.00 0.00 H new ATOM 0 HG13 ILE A 30 53.854 42.302 15.057 1.00 0.00 H new ATOM 0 HG21 ILE A 30 52.622 42.957 17.215 1.00 0.00 H new ATOM 0 HG22 ILE A 30 51.547 44.375 17.188 1.00 0.00 H new ATOM 0 HG23 ILE A 30 50.975 42.813 16.556 1.00 0.00 H new ATOM 0 HD11 ILE A 30 52.477 40.575 13.989 1.00 0.00 H new ATOM 0 HD12 ILE A 30 51.738 41.097 15.522 1.00 0.00 H new ATOM 0 HD13 ILE A 30 51.079 41.677 13.974 1.00 0.00 H new HETATM 424 N DHA A 31 49.429 45.550 15.428 1.00 0.00 N HETATM 425 CA DHA A 31 48.584 46.531 15.860 1.00 0.00 C HETATM 426 CB DHA A 31 47.170 46.481 15.356 1.00 0.00 C HETATM 427 C DHA A 31 48.825 47.380 17.054 1.00 0.00 C HETATM 428 O DHA A 31 47.977 47.406 17.941 1.00 0.00 O HETATM 0 HB2 DHA A 31 46.453 47.240 15.669 1.00 0.00 H new HETATM 0 HB1 DHA A 31 46.861 45.686 14.677 1.00 0.00 H new HETATM 0 H DHA A 31 49.090 44.828 14.792 1.00 0.00 H new ATOM 432 N LYS A 32 50.005 47.988 17.218 1.00 0.00 N ATOM 433 CA LYS A 32 50.584 48.407 18.459 1.00 0.00 C ATOM 434 C LYS A 32 51.067 49.852 18.509 1.00 0.00 C ATOM 435 O LYS A 32 52.136 50.183 19.088 1.00 0.00 O ATOM 436 CB LYS A 32 51.595 47.384 19.001 1.00 0.00 C ATOM 437 CG LYS A 32 52.829 46.968 18.215 1.00 0.00 C ATOM 438 CD LYS A 32 53.763 48.037 17.643 1.00 0.00 C ATOM 439 CE LYS A 32 54.894 48.494 18.567 1.00 0.00 C ATOM 440 NZ LYS A 32 54.358 49.027 19.842 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 50.378 50.682 17.851 1.00 0.00 O ATOM 0 H LYS A 32 50.605 48.206 16.423 1.00 0.00 H new ATOM 0 HA LYS A 32 49.751 48.422 19.162 1.00 0.00 H new ATOM 0 HB2 LYS A 32 51.948 47.769 19.957 1.00 0.00 H new ATOM 0 HB3 LYS A 32 51.036 46.472 19.212 1.00 0.00 H new ATOM 0 HG2 LYS A 32 53.427 46.327 18.863 1.00 0.00 H new ATOM 0 HG3 LYS A 32 52.491 46.352 17.382 1.00 0.00 H new ATOM 0 HD2 LYS A 32 54.203 47.654 16.723 1.00 0.00 H new ATOM 0 HD3 LYS A 32 53.166 48.908 17.372 1.00 0.00 H new ATOM 0 HE2 LYS A 32 55.562 47.657 18.771 1.00 0.00 H new ATOM 0 HE3 LYS A 32 55.487 49.261 18.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 54.894 49.875 20.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.356 49.276 19.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 54.448 48.305 20.585 1.00 0.00 H new TER 455 LYS A 32