USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, 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 NoAdj-H: A 31 DHA H : A 31 DHA N : A 30 ILE C :(H bumps) USER MOD Single : A 1 TRP N :NH3+ 132:sc= 0.0895 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.213 K(o=-0.21,f=-1) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 22 GLN : amide:sc= -0.165 X(o=-0.17,f=-0.17) USER MOD Single : A 27 ASN : amide:sc=-0.00231 X(o=-0.0023,f=-0.13) USER MOD Single : A 29 HIS : no HD1:sc= -3.73! C(o=-3.7!,f=-2.7!) USER MOD Single : A 32 LYS NZ :NH3+ -152:sc= 0.283 (180deg=-1.22!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 35.554 59.507 14.652 1.00 0.00 N ATOM 2 CA TRP A 1 35.279 58.635 15.818 1.00 0.00 C ATOM 3 C TRP A 1 36.424 57.703 15.995 1.00 0.00 C ATOM 4 O TRP A 1 36.938 57.241 14.976 1.00 0.00 O ATOM 5 CB TRP A 1 34.003 57.791 15.651 1.00 0.00 C ATOM 6 CG TRP A 1 32.760 58.647 15.774 1.00 0.00 C ATOM 7 CD1 TRP A 1 31.977 59.163 14.782 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.467 59.365 16.986 1.00 0.00 C ATOM 9 NE1 TRP A 1 31.051 60.017 15.316 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.421 60.215 16.631 1.00 0.00 C ATOM 11 CE3 TRP A 1 32.939 59.339 18.268 1.00 0.00 C ATOM 12 CZ2 TRP A 1 30.857 60.982 17.613 1.00 0.00 C ATOM 13 CZ3 TRP A 1 32.535 60.310 19.146 1.00 0.00 C ATOM 14 CH2 TRP A 1 31.380 61.000 18.891 1.00 0.00 C ATOM 0 H1 TRP A 1 34.719 59.532 14.033 1.00 0.00 H new ATOM 0 H2 TRP A 1 35.770 60.470 14.982 1.00 0.00 H new ATOM 0 H3 TRP A 1 36.367 59.132 14.122 1.00 0.00 H new ATOM 0 HA TRP A 1 35.138 59.287 16.680 1.00 0.00 H new ATOM 0 HB2 TRP A 1 34.014 57.299 14.678 1.00 0.00 H new ATOM 0 HB3 TRP A 1 33.982 57.005 16.406 1.00 0.00 H new ATOM 0 HD1 TRP A 1 32.074 58.931 13.732 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.248 60.426 14.838 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.621 58.564 18.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 29.989 61.583 17.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 33.120 60.528 20.027 1.00 0.00 H new ATOM 0 HH2 TRP A 1 30.885 61.550 19.678 1.00 0.00 H new ATOM 27 N LYS A 2 36.867 57.449 17.237 1.00 0.00 N ATOM 28 CA LYS A 2 37.987 56.584 17.429 1.00 0.00 C ATOM 29 C LYS A 2 37.851 55.213 16.850 1.00 0.00 C ATOM 30 O LYS A 2 38.655 54.811 16.010 1.00 0.00 O ATOM 31 CB LYS A 2 38.290 56.361 18.917 1.00 0.00 C ATOM 32 CG LYS A 2 38.773 57.642 19.602 1.00 0.00 C ATOM 33 CD LYS A 2 39.192 57.468 21.067 1.00 0.00 C ATOM 34 CE LYS A 2 39.312 58.716 21.944 1.00 0.00 C ATOM 35 NZ LYS A 2 39.769 58.297 23.288 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.461 57.832 18.091 1.00 0.00 H new ATOM 0 HA LYS A 2 38.780 57.118 16.906 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.393 55.997 19.419 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.050 55.586 19.020 1.00 0.00 H new ATOM 0 HG2 LYS A 2 39.619 58.040 19.042 1.00 0.00 H new ATOM 0 HG3 LYS A 2 37.978 58.386 19.552 1.00 0.00 H new ATOM 0 HD2 LYS A 2 38.474 56.798 21.540 1.00 0.00 H new ATOM 0 HD3 LYS A 2 40.157 56.961 21.078 1.00 0.00 H new ATOM 0 HE2 LYS A 2 40.018 59.422 21.506 1.00 0.00 H new ATOM 0 HE3 LYS A 2 38.351 59.226 22.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 39.857 59.133 23.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 39.078 57.637 23.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 40.693 57.826 23.209 1.00 0.00 H new ATOM 49 N SER A 3 36.768 54.514 17.237 1.00 0.00 N ATOM 50 CA SER A 3 36.538 53.109 17.087 1.00 0.00 C ATOM 51 C SER A 3 37.172 52.034 17.905 1.00 0.00 C ATOM 52 O SER A 3 37.877 51.155 17.408 1.00 0.00 O ATOM 53 CB SER A 3 35.914 52.723 15.736 1.00 0.00 C ATOM 0 H SER A 3 35.983 54.976 17.696 1.00 0.00 H new ATOM 0 HA SER A 3 35.860 53.071 17.939 1.00 0.00 H new ATOM 58 N GLN A 4 37.002 52.095 19.230 1.00 0.00 N ATOM 59 CA GLN A 4 37.006 50.954 20.091 1.00 0.00 C ATOM 60 C GLN A 4 38.350 50.527 20.556 1.00 0.00 C ATOM 61 O GLN A 4 38.827 49.413 20.361 1.00 0.00 O ATOM 62 CB GLN A 4 36.218 49.723 19.602 1.00 0.00 C ATOM 63 CG GLN A 4 34.703 49.963 19.560 1.00 0.00 C ATOM 64 CD GLN A 4 34.130 50.126 20.955 1.00 0.00 C ATOM 65 OE1 GLN A 4 34.692 49.708 21.970 1.00 0.00 O ATOM 66 NE2 GLN A 4 32.903 50.715 20.969 1.00 0.00 N ATOM 0 H GLN A 4 36.855 52.974 19.727 1.00 0.00 H new ATOM 0 HA GLN A 4 36.457 51.358 20.942 1.00 0.00 H new ATOM 0 HB2 GLN A 4 36.565 49.448 18.606 1.00 0.00 H new ATOM 0 HB3 GLN A 4 36.429 48.878 20.258 1.00 0.00 H new ATOM 0 HG2 GLN A 4 34.491 50.855 18.971 1.00 0.00 H new ATOM 0 HG3 GLN A 4 34.214 49.127 19.060 1.00 0.00 H new ATOM 0 HE21 GLN A 4 32.485 51.043 20.098 1.00 0.00 H new ATOM 0 HE22 GLN A 4 32.402 50.829 21.850 1.00 0.00 H new HETATM 75 N DHA A 5 38.943 51.569 21.176 1.00 0.00 N HETATM 76 CA DHA A 5 40.261 51.795 20.929 1.00 0.00 C HETATM 77 CB DHA A 5 41.358 51.622 21.950 1.00 0.00 C HETATM 78 C DHA A 5 40.467 52.785 19.840 1.00 0.00 C HETATM 79 O DHA A 5 40.193 53.968 20.034 1.00 0.00 O HETATM 0 HB2 DHA A 5 42.394 51.823 21.676 1.00 0.00 H new HETATM 0 HB1 DHA A 5 41.115 51.296 22.961 1.00 0.00 H new ATOM 83 N PHE A 6 40.836 52.203 18.693 1.00 0.00 N ATOM 84 CA PHE A 6 40.659 53.042 17.547 1.00 0.00 C ATOM 85 C PHE A 6 40.544 52.093 16.407 1.00 0.00 C ATOM 86 O PHE A 6 41.066 50.980 16.446 1.00 0.00 O ATOM 87 CB PHE A 6 41.738 54.119 17.350 1.00 0.00 C ATOM 88 CG PHE A 6 43.014 53.713 18.000 1.00 0.00 C ATOM 89 CD1 PHE A 6 43.696 52.689 17.374 1.00 0.00 C ATOM 90 CD2 PHE A 6 43.323 54.031 19.302 1.00 0.00 C ATOM 91 CE1 PHE A 6 44.720 52.004 17.986 1.00 0.00 C ATOM 92 CE2 PHE A 6 44.273 53.324 19.978 1.00 0.00 C ATOM 93 CZ PHE A 6 44.912 52.304 19.313 1.00 0.00 C ATOM 0 H PHE A 6 41.214 51.266 18.554 1.00 0.00 H new ATOM 0 HA PHE A 6 39.770 53.664 17.658 1.00 0.00 H new ATOM 0 HB2 PHE A 6 41.903 54.284 16.285 1.00 0.00 H new ATOM 0 HB3 PHE A 6 41.395 55.065 17.770 1.00 0.00 H new ATOM 0 HD1 PHE A 6 43.416 52.416 16.367 1.00 0.00 H new ATOM 0 HD2 PHE A 6 42.810 54.846 19.792 1.00 0.00 H new ATOM 0 HE1 PHE A 6 45.329 51.283 17.461 1.00 0.00 H new ATOM 0 HE2 PHE A 6 44.516 53.558 21.004 1.00 0.00 H new ATOM 0 HZ PHE A 6 45.611 51.699 19.871 1.00 0.00 H new ATOM 103 N CYS A 7 39.870 52.419 15.295 1.00 0.00 N ATOM 104 CA CYS A 7 39.419 51.437 14.362 1.00 0.00 C ATOM 105 C CYS A 7 39.886 51.906 13.030 1.00 0.00 C ATOM 106 O CYS A 7 40.035 51.124 12.089 1.00 0.00 O ATOM 107 CB CYS A 7 37.883 51.355 14.299 1.00 0.00 C ATOM 108 SG CYS A 7 36.956 52.905 14.256 1.00 0.00 S ATOM 0 H CYS A 7 39.634 53.377 15.038 1.00 0.00 H new ATOM 0 HA CYS A 7 39.798 50.458 14.654 1.00 0.00 H new ATOM 0 HB2 CYS A 7 37.615 50.780 13.413 1.00 0.00 H new ATOM 0 HB3 CYS A 7 37.543 50.785 15.164 1.00 0.00 H new ATOM 113 N THR A 8 40.211 53.210 12.915 1.00 0.00 N ATOM 114 CA THR A 8 41.222 53.703 12.031 1.00 0.00 C ATOM 115 C THR A 8 42.133 54.401 12.980 1.00 0.00 C ATOM 116 O THR A 8 41.561 55.051 13.861 1.00 0.00 O ATOM 117 CB THR A 8 40.701 54.626 10.965 1.00 0.00 C ATOM 118 CG2 THR A 8 40.668 53.816 9.655 1.00 0.00 C ATOM 0 H THR A 8 39.754 53.944 13.456 1.00 0.00 H new ATOM 0 HA THR A 8 41.694 52.913 11.447 1.00 0.00 H new ATOM 0 HG21 THR A 8 40.295 54.446 8.847 1.00 0.00 H new ATOM 0 HG22 THR A 8 41.674 53.474 9.413 1.00 0.00 H new ATOM 0 HG23 THR A 8 40.011 52.955 9.776 1.00 0.00 H new ATOM 125 N PRO A 9 43.422 54.303 13.020 1.00 0.00 N ATOM 126 CA PRO A 9 44.140 54.687 14.204 1.00 0.00 C ATOM 127 C PRO A 9 44.161 56.170 14.376 1.00 0.00 C ATOM 128 O PRO A 9 44.640 56.732 15.356 1.00 0.00 O ATOM 129 CB PRO A 9 45.538 54.078 14.097 1.00 0.00 C ATOM 130 CG PRO A 9 45.389 53.023 12.986 1.00 0.00 C ATOM 131 CD PRO A 9 44.229 53.507 12.102 1.00 0.00 C ATOM 0 HA PRO A 9 43.647 54.310 15.100 1.00 0.00 H new ATOM 0 HB2 PRO A 9 46.284 54.830 13.839 1.00 0.00 H new ATOM 0 HB3 PRO A 9 45.852 53.627 15.038 1.00 0.00 H new ATOM 0 HG2 PRO A 9 46.309 52.931 12.408 1.00 0.00 H new ATOM 0 HG3 PRO A 9 45.177 52.040 13.406 1.00 0.00 H new ATOM 0 HD2 PRO A 9 44.585 54.101 11.260 1.00 0.00 H new ATOM 0 HD3 PRO A 9 43.663 52.673 11.688 1.00 0.00 H new ATOM 139 N GLY A 10 43.772 56.914 13.330 1.00 0.00 N ATOM 140 CA GLY A 10 43.583 58.325 13.224 1.00 0.00 C ATOM 141 C GLY A 10 42.314 58.620 12.497 1.00 0.00 C ATOM 142 O GLY A 10 42.269 59.361 11.517 1.00 0.00 O ATOM 0 H GLY A 10 43.563 56.461 12.441 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.554 58.771 14.218 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.425 58.774 12.698 1.00 0.00 H new ATOM 146 N CYS A 11 41.242 57.945 12.930 1.00 0.00 N ATOM 147 CA CYS A 11 40.068 57.801 12.125 1.00 0.00 C ATOM 148 C CYS A 11 39.194 58.986 11.895 1.00 0.00 C ATOM 149 O CYS A 11 38.555 58.950 10.849 1.00 0.00 O ATOM 150 CB CYS A 11 39.292 56.527 12.456 1.00 0.00 C ATOM 151 SG CYS A 11 39.004 55.158 11.302 1.00 0.00 S ATOM 0 H CYS A 11 41.184 57.494 13.843 1.00 0.00 H new ATOM 0 HA CYS A 11 40.504 57.702 11.131 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.789 56.090 13.322 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.306 56.854 12.786 1.00 0.00 H new ATOM 156 N VAL A 12 39.061 60.073 12.678 1.00 0.00 N ATOM 157 CA VAL A 12 40.008 60.681 13.559 1.00 0.00 C ATOM 158 C VAL A 12 39.866 60.178 14.950 1.00 0.00 C ATOM 159 O VAL A 12 38.804 59.772 15.414 1.00 0.00 O ATOM 160 CB VAL A 12 39.974 62.186 13.487 1.00 0.00 C ATOM 161 CG1 VAL A 12 40.083 62.598 12.014 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.736 62.781 14.179 1.00 0.00 C ATOM 0 H VAL A 12 38.179 60.584 12.691 1.00 0.00 H new ATOM 0 HA VAL A 12 40.998 60.383 13.214 1.00 0.00 H new ATOM 0 HB VAL A 12 40.821 62.595 14.038 1.00 0.00 H new ATOM 0 HG11 VAL A 12 40.060 63.685 11.938 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.020 62.225 11.600 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.246 62.178 11.456 1.00 0.00 H new ATOM 0 HG21 VAL A 12 38.761 63.868 14.098 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.834 62.402 13.699 1.00 0.00 H new ATOM 0 HG23 VAL A 12 38.735 62.496 15.231 1.00 0.00 H new ATOM 172 N THR A 13 40.997 60.282 15.668 1.00 0.00 N ATOM 173 CA THR A 13 40.961 59.984 17.068 1.00 0.00 C ATOM 174 C THR A 13 40.845 61.207 17.906 1.00 0.00 C ATOM 175 O THR A 13 40.961 61.203 19.132 1.00 0.00 O ATOM 176 CB THR A 13 42.007 58.993 17.495 1.00 0.00 C ATOM 177 CG2 THR A 13 41.780 57.671 16.751 1.00 0.00 C ATOM 0 H THR A 13 41.906 60.562 15.299 1.00 0.00 H new ATOM 0 HA THR A 13 40.031 59.447 17.256 1.00 0.00 H new ATOM 0 HG21 THR A 13 42.536 56.947 17.056 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.789 57.284 16.990 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.853 57.841 15.677 1.00 0.00 H new ATOM 184 N GLY A 14 40.609 62.316 17.191 1.00 0.00 N ATOM 185 CA GLY A 14 40.457 63.628 17.736 1.00 0.00 C ATOM 186 C GLY A 14 41.744 64.384 17.809 1.00 0.00 C ATOM 187 O GLY A 14 41.745 65.594 18.050 1.00 0.00 O ATOM 0 H GLY A 14 40.519 62.298 16.175 1.00 0.00 H new ATOM 0 HA2 GLY A 14 39.747 64.188 17.127 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.029 63.553 18.736 1.00 0.00 H new ATOM 191 N VAL A 15 42.841 63.615 17.744 1.00 0.00 N ATOM 192 CA VAL A 15 44.225 63.992 17.667 1.00 0.00 C ATOM 193 C VAL A 15 44.669 64.903 16.570 1.00 0.00 C ATOM 194 O VAL A 15 45.281 65.945 16.833 1.00 0.00 O ATOM 195 CB VAL A 15 45.090 62.770 17.582 1.00 0.00 C ATOM 196 CG1 VAL A 15 46.470 62.944 16.928 1.00 0.00 C ATOM 197 CG2 VAL A 15 45.236 62.254 19.016 1.00 0.00 C ATOM 0 H VAL A 15 42.747 62.599 17.746 1.00 0.00 H new ATOM 0 HA VAL A 15 44.336 64.572 18.583 1.00 0.00 H new ATOM 0 HB VAL A 15 44.596 62.069 16.909 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.996 61.989 16.928 1.00 0.00 H new ATOM 0 HG12 VAL A 15 46.345 63.289 15.902 1.00 0.00 H new ATOM 0 HG13 VAL A 15 47.049 63.677 17.490 1.00 0.00 H new ATOM 0 HG21 VAL A 15 45.859 61.360 19.019 1.00 0.00 H new ATOM 0 HG22 VAL A 15 45.701 63.022 19.634 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.252 62.012 19.418 1.00 0.00 H new ATOM 207 N LEU A 16 44.387 64.685 15.279 1.00 0.00 N ATOM 208 CA LEU A 16 43.460 63.852 14.574 1.00 0.00 C ATOM 209 C LEU A 16 44.034 62.586 14.056 1.00 0.00 C ATOM 210 O LEU A 16 43.399 61.553 14.222 1.00 0.00 O ATOM 211 CB LEU A 16 42.941 64.644 13.355 1.00 0.00 C ATOM 212 CG LEU A 16 42.431 66.067 13.642 1.00 0.00 C ATOM 213 CD1 LEU A 16 42.557 66.953 12.398 1.00 0.00 C ATOM 214 CD2 LEU A 16 40.939 65.890 13.985 1.00 0.00 C ATOM 0 H LEU A 16 44.929 65.208 14.591 1.00 0.00 H new ATOM 0 HA LEU A 16 42.685 63.584 15.292 1.00 0.00 H new ATOM 0 HB2 LEU A 16 43.744 64.708 12.620 1.00 0.00 H new ATOM 0 HB3 LEU A 16 42.133 64.076 12.895 1.00 0.00 H new ATOM 0 HG LEU A 16 43.001 66.542 14.440 1.00 0.00 H new ATOM 0 HD11 LEU A 16 42.190 67.954 12.626 1.00 0.00 H new ATOM 0 HD12 LEU A 16 43.603 67.010 12.096 1.00 0.00 H new ATOM 0 HD13 LEU A 16 41.968 66.526 11.586 1.00 0.00 H new ATOM 0 HD21 LEU A 16 40.498 66.863 14.204 1.00 0.00 H new ATOM 0 HD22 LEU A 16 40.422 65.439 13.138 1.00 0.00 H new ATOM 0 HD23 LEU A 16 40.840 65.243 14.856 1.00 0.00 H new ATOM 226 N GLN A 17 45.203 62.671 13.389 1.00 0.00 N ATOM 227 CA GLN A 17 45.882 61.639 12.678 1.00 0.00 C ATOM 228 C GLN A 17 46.848 60.852 13.491 1.00 0.00 C ATOM 229 O GLN A 17 47.869 61.361 13.949 1.00 0.00 O ATOM 230 CB GLN A 17 46.621 62.365 11.550 1.00 0.00 C ATOM 231 CG GLN A 17 45.697 63.257 10.720 1.00 0.00 C ATOM 232 CD GLN A 17 46.438 63.679 9.455 1.00 0.00 C ATOM 233 OE1 GLN A 17 47.591 63.405 9.113 1.00 0.00 O ATOM 234 NE2 GLN A 17 45.712 64.548 8.711 1.00 0.00 N ATOM 0 H GLN A 17 45.717 63.551 13.348 1.00 0.00 H new ATOM 0 HA GLN A 17 45.158 60.899 12.337 1.00 0.00 H new ATOM 0 HB2 GLN A 17 47.420 62.972 11.976 1.00 0.00 H new ATOM 0 HB3 GLN A 17 47.093 61.630 10.898 1.00 0.00 H new ATOM 0 HG2 GLN A 17 44.784 62.721 10.463 1.00 0.00 H new ATOM 0 HG3 GLN A 17 45.400 64.134 11.295 1.00 0.00 H new ATOM 0 HE21 GLN A 17 44.758 64.781 8.986 1.00 0.00 H new ATOM 0 HE22 GLN A 17 46.120 64.969 7.876 1.00 0.00 H new HETATM 243 N MDH A 18 46.623 59.550 13.769 1.00 0.00 N HETATM 244 CA MDH A 18 47.643 58.947 14.444 1.00 0.00 C HETATM 245 C MDH A 18 47.565 59.123 15.916 1.00 0.00 C HETATM 246 O MDH A 18 48.360 59.775 16.579 1.00 0.00 O HETATM 247 CB MDH A 18 47.875 57.496 14.130 1.00 0.00 C HETATM 248 CG MDH A 18 48.147 57.380 12.652 1.00 0.00 C HETATM 0 HG3 MDH A 18 47.289 57.754 12.094 1.00 0.00 H new HETATM 0 HG2 MDH A 18 49.030 57.967 12.397 1.00 0.00 H new HETATM 0 HG1 MDH A 18 48.320 56.335 12.395 1.00 0.00 H new HETATM 0 HB MDH A 18 47.851 56.673 14.844 1.00 0.00 H new ATOM 254 N CYS A 19 46.524 58.509 16.498 1.00 0.00 N ATOM 255 CA CYS A 19 46.199 58.615 17.882 1.00 0.00 C ATOM 256 C CYS A 19 46.912 57.560 18.657 1.00 0.00 C ATOM 257 O CYS A 19 46.827 57.437 19.878 1.00 0.00 O ATOM 258 CB CYS A 19 44.680 58.509 18.148 1.00 0.00 C ATOM 259 SG CYS A 19 43.661 59.640 17.160 1.00 0.00 S ATOM 0 H CYS A 19 45.880 57.912 15.980 1.00 0.00 H new ATOM 0 HA CYS A 19 46.521 59.605 18.206 1.00 0.00 H new ATOM 0 HB2 CYS A 19 44.360 57.486 17.951 1.00 0.00 H new ATOM 0 HB3 CYS A 19 44.495 58.703 19.205 1.00 0.00 H new ATOM 264 N PHE A 20 47.649 56.693 17.941 1.00 0.00 N ATOM 265 CA PHE A 20 48.413 55.651 18.562 1.00 0.00 C ATOM 266 C PHE A 20 49.702 55.338 17.891 1.00 0.00 C ATOM 267 O PHE A 20 49.761 55.350 16.659 1.00 0.00 O ATOM 268 CB PHE A 20 47.540 54.400 18.764 1.00 0.00 C ATOM 269 CG PHE A 20 48.034 53.641 19.952 1.00 0.00 C ATOM 270 CD1 PHE A 20 47.744 54.036 21.230 1.00 0.00 C ATOM 271 CD2 PHE A 20 48.917 52.607 19.754 1.00 0.00 C ATOM 272 CE1 PHE A 20 48.358 53.439 22.311 1.00 0.00 C ATOM 273 CE2 PHE A 20 49.548 51.985 20.803 1.00 0.00 C ATOM 274 CZ PHE A 20 49.291 52.454 22.068 1.00 0.00 C ATOM 0 H PHE A 20 47.717 56.713 16.923 1.00 0.00 H new ATOM 0 HA PHE A 20 48.715 56.035 19.537 1.00 0.00 H new ATOM 0 HB2 PHE A 20 46.499 54.688 18.909 1.00 0.00 H new ATOM 0 HB3 PHE A 20 47.575 53.770 17.875 1.00 0.00 H new ATOM 0 HD1 PHE A 20 47.025 54.825 21.394 1.00 0.00 H new ATOM 0 HD2 PHE A 20 49.120 52.275 18.747 1.00 0.00 H new ATOM 0 HE1 PHE A 20 48.114 53.735 23.321 1.00 0.00 H new ATOM 0 HE2 PHE A 20 50.222 51.157 20.639 1.00 0.00 H new ATOM 0 HZ PHE A 20 49.838 52.037 22.900 1.00 0.00 H new ATOM 284 N ILE A 21 50.736 54.993 18.679 1.00 0.00 N ATOM 285 CA ILE A 21 52.024 54.637 18.176 1.00 0.00 C ATOM 286 C ILE A 21 52.405 53.335 18.799 1.00 0.00 C ATOM 287 O ILE A 21 52.356 53.354 20.027 1.00 0.00 O ATOM 288 CB ILE A 21 53.050 55.695 18.460 1.00 0.00 C ATOM 289 CG1 ILE A 21 52.707 57.035 17.799 1.00 0.00 C ATOM 290 CG2 ILE A 21 54.458 55.234 18.027 1.00 0.00 C ATOM 291 CD1 ILE A 21 53.513 58.179 18.413 1.00 0.00 C ATOM 0 H ILE A 21 50.673 54.961 19.697 1.00 0.00 H new ATOM 0 HA ILE A 21 51.982 54.544 17.091 1.00 0.00 H new ATOM 0 HB ILE A 21 53.044 55.850 19.539 1.00 0.00 H new ATOM 0 HG12 ILE A 21 52.909 56.978 16.729 1.00 0.00 H new ATOM 0 HG13 ILE A 21 51.642 57.236 17.912 1.00 0.00 H new ATOM 0 HG21 ILE A 21 55.181 56.020 18.245 1.00 0.00 H new ATOM 0 HG22 ILE A 21 54.729 54.330 18.573 1.00 0.00 H new ATOM 0 HG23 ILE A 21 54.460 55.026 16.957 1.00 0.00 H new ATOM 0 HD11 ILE A 21 53.247 59.116 17.923 1.00 0.00 H new ATOM 0 HD12 ILE A 21 53.290 58.251 19.478 1.00 0.00 H new ATOM 0 HD13 ILE A 21 54.577 57.988 18.277 1.00 0.00 H new ATOM 303 N GLN A 22 52.637 52.194 18.140 1.00 0.00 N ATOM 304 CA GLN A 22 53.248 52.025 16.864 1.00 0.00 C ATOM 305 C GLN A 22 52.316 51.973 15.698 1.00 0.00 C ATOM 306 O GLN A 22 52.797 52.150 14.582 1.00 0.00 O ATOM 307 CB GLN A 22 54.098 50.745 16.757 1.00 0.00 C ATOM 308 CG GLN A 22 55.200 50.861 15.702 1.00 0.00 C ATOM 309 CD GLN A 22 56.170 51.985 16.005 1.00 0.00 C ATOM 310 OE1 GLN A 22 56.284 53.028 15.378 1.00 0.00 O ATOM 311 NE2 GLN A 22 56.827 51.810 17.187 1.00 0.00 N ATOM 0 H GLN A 22 52.368 51.297 18.544 1.00 0.00 H new ATOM 0 HA GLN A 22 53.854 52.929 16.809 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.548 50.529 17.726 1.00 0.00 H new ATOM 0 HB3 GLN A 22 53.451 49.903 16.511 1.00 0.00 H new ATOM 0 HG2 GLN A 22 55.745 49.919 15.644 1.00 0.00 H new ATOM 0 HG3 GLN A 22 54.748 51.028 14.724 1.00 0.00 H new ATOM 0 HE21 GLN A 22 56.725 50.936 17.703 1.00 0.00 H new ATOM 0 HE22 GLN A 22 57.420 52.553 17.556 1.00 0.00 H new ATOM 320 N THR A 23 50.979 51.854 15.822 1.00 0.00 N ATOM 321 CA THR A 23 50.110 51.675 14.711 1.00 0.00 C ATOM 322 C THR A 23 49.842 52.923 13.938 1.00 0.00 C ATOM 323 O THR A 23 49.059 52.917 12.993 1.00 0.00 O ATOM 324 CB THR A 23 48.951 50.765 14.990 1.00 0.00 C ATOM 325 CG2 THR A 23 47.969 51.511 15.918 1.00 0.00 C ATOM 0 H THR A 23 50.496 51.884 16.720 1.00 0.00 H new ATOM 0 HA THR A 23 50.668 51.094 13.976 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.116 50.869 16.136 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.474 51.772 16.848 1.00 0.00 H new ATOM 0 HG23 THR A 23 47.623 52.420 15.426 1.00 0.00 H new ATOM 332 N ALA A 24 50.544 54.048 14.148 1.00 0.00 N ATOM 333 CA ALA A 24 50.838 55.055 13.180 1.00 0.00 C ATOM 334 C ALA A 24 51.745 54.633 12.079 1.00 0.00 C ATOM 335 O ALA A 24 51.653 55.204 10.993 1.00 0.00 O ATOM 336 CB ALA A 24 51.427 56.274 13.907 1.00 0.00 C ATOM 0 H ALA A 24 50.935 54.269 15.064 1.00 0.00 H new ATOM 0 HA ALA A 24 49.895 55.290 12.687 1.00 0.00 H new ATOM 0 HB1 ALA A 24 51.658 57.054 13.181 1.00 0.00 H new ATOM 0 HB2 ALA A 24 50.703 56.652 14.628 1.00 0.00 H new ATOM 0 HB3 ALA A 24 52.339 55.982 14.428 1.00 0.00 H new ATOM 342 N THR A 25 52.498 53.519 12.194 1.00 0.00 N ATOM 343 CA THR A 25 52.419 52.583 11.125 1.00 0.00 C ATOM 344 C THR A 25 52.111 51.229 11.678 1.00 0.00 C ATOM 345 O THR A 25 52.943 50.408 12.037 1.00 0.00 O ATOM 346 CB THR A 25 53.491 52.596 10.079 1.00 0.00 C ATOM 347 CG2 THR A 25 54.292 53.880 9.827 1.00 0.00 C ATOM 0 H THR A 25 53.117 53.281 12.969 1.00 0.00 H new ATOM 0 HA THR A 25 51.593 52.933 10.507 1.00 0.00 H new ATOM 0 HG21 THR A 25 55.023 53.704 9.037 1.00 0.00 H new ATOM 0 HG22 THR A 25 53.614 54.678 9.523 1.00 0.00 H new ATOM 0 HG23 THR A 25 54.809 54.172 10.741 1.00 0.00 H new ATOM 354 N CYS A 26 50.805 50.898 11.664 1.00 0.00 N ATOM 355 CA CYS A 26 50.231 49.595 11.545 1.00 0.00 C ATOM 356 C CYS A 26 49.142 49.756 10.534 1.00 0.00 C ATOM 357 O CYS A 26 48.598 50.838 10.352 1.00 0.00 O ATOM 358 CB CYS A 26 49.555 49.045 12.804 1.00 0.00 C ATOM 359 SG CYS A 26 48.208 50.050 13.494 1.00 0.00 S ATOM 0 H CYS A 26 50.085 51.616 11.744 1.00 0.00 H new ATOM 0 HA CYS A 26 51.037 48.902 11.305 1.00 0.00 H new ATOM 0 HB2 CYS A 26 49.162 48.054 12.577 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.316 48.917 13.574 1.00 0.00 H new ATOM 364 N ASN A 27 49.080 48.658 9.762 1.00 0.00 N ATOM 365 CA ASN A 27 48.674 48.687 8.401 1.00 0.00 C ATOM 366 C ASN A 27 49.726 49.179 7.464 1.00 0.00 C ATOM 367 O ASN A 27 49.760 48.767 6.297 1.00 0.00 O ATOM 368 CB ASN A 27 47.304 49.310 8.053 1.00 0.00 C ATOM 369 CG ASN A 27 46.574 48.469 7.025 1.00 0.00 C ATOM 370 OD1 ASN A 27 46.176 47.346 7.338 1.00 0.00 O ATOM 371 ND2 ASN A 27 46.451 49.010 5.784 1.00 0.00 N ATOM 0 H ASN A 27 49.320 47.725 10.098 1.00 0.00 H new ATOM 0 HA ASN A 27 48.518 47.620 8.244 1.00 0.00 H new ATOM 0 HB2 ASN A 27 46.699 49.395 8.955 1.00 0.00 H new ATOM 0 HB3 ASN A 27 47.446 50.320 7.668 1.00 0.00 H new ATOM 0 HD21 ASN A 27 46.004 48.478 5.038 1.00 0.00 H new ATOM 0 HD22 ASN A 27 46.806 49.948 5.599 1.00 0.00 H new ATOM 378 N CYS A 28 50.775 49.784 8.035 1.00 0.00 N ATOM 379 CA CYS A 28 52.136 49.544 7.666 1.00 0.00 C ATOM 380 C CYS A 28 52.548 48.157 8.035 1.00 0.00 C ATOM 381 O CYS A 28 53.067 47.394 7.230 1.00 0.00 O ATOM 382 CB CYS A 28 53.164 50.443 8.369 1.00 0.00 C ATOM 383 SG CYS A 28 52.745 52.210 8.467 1.00 0.00 S ATOM 0 H CYS A 28 50.676 50.469 8.784 1.00 0.00 H new ATOM 0 HA CYS A 28 52.143 49.740 6.594 1.00 0.00 H new ATOM 0 HB2 CYS A 28 53.312 50.069 9.382 1.00 0.00 H new ATOM 0 HB3 CYS A 28 54.118 50.345 7.850 1.00 0.00 H new ATOM 388 N HIS A 29 52.468 47.880 9.347 1.00 0.00 N ATOM 389 CA HIS A 29 52.996 46.805 10.135 1.00 0.00 C ATOM 390 C HIS A 29 51.940 46.147 10.954 1.00 0.00 C ATOM 391 O HIS A 29 50.771 46.354 10.604 1.00 0.00 O ATOM 392 CB HIS A 29 54.240 47.357 10.859 1.00 0.00 C ATOM 393 CG HIS A 29 55.027 46.449 11.763 1.00 0.00 C ATOM 394 ND1 HIS A 29 55.445 45.235 11.252 1.00 0.00 N ATOM 395 CD2 HIS A 29 55.209 46.482 13.110 1.00 0.00 C ATOM 396 CE1 HIS A 29 56.044 44.618 12.255 1.00 0.00 C ATOM 397 NE2 HIS A 29 55.949 45.354 13.396 1.00 0.00 N ATOM 0 H HIS A 29 51.947 48.517 9.949 1.00 0.00 H new ATOM 0 HA HIS A 29 53.339 45.959 9.539 1.00 0.00 H new ATOM 0 HB2 HIS A 29 54.923 47.733 10.097 1.00 0.00 H new ATOM 0 HB3 HIS A 29 53.921 48.214 11.452 1.00 0.00 H new ATOM 0 HD2 HIS A 29 54.852 47.228 13.804 1.00 0.00 H new ATOM 0 HE1 HIS A 29 56.540 43.662 12.180 1.00 0.00 H new ATOM 0 HE2 HIS A 29 56.353 45.114 14.301 1.00 0.00 H new ATOM 405 N ILE A 30 52.294 45.568 12.111 1.00 0.00 N ATOM 406 CA ILE A 30 51.382 44.999 13.065 1.00 0.00 C ATOM 407 C ILE A 30 50.866 46.050 13.985 1.00 0.00 C ATOM 408 O ILE A 30 51.588 46.969 14.374 1.00 0.00 O ATOM 409 CB ILE A 30 52.043 43.977 13.947 1.00 0.00 C ATOM 410 CG1 ILE A 30 52.827 42.956 13.115 1.00 0.00 C ATOM 411 CG2 ILE A 30 50.925 43.208 14.677 1.00 0.00 C ATOM 412 CD1 ILE A 30 52.147 42.392 11.860 1.00 0.00 C ATOM 0 H ILE A 30 53.268 45.490 12.402 1.00 0.00 H new ATOM 0 HA ILE A 30 50.589 44.539 12.476 1.00 0.00 H new ATOM 0 HB ILE A 30 52.725 44.483 14.631 1.00 0.00 H new ATOM 0 HG12 ILE A 30 53.765 43.420 12.809 1.00 0.00 H new ATOM 0 HG13 ILE A 30 53.083 42.118 13.764 1.00 0.00 H new ATOM 0 HG21 ILE A 30 51.367 42.455 15.329 1.00 0.00 H new ATOM 0 HG22 ILE A 30 50.335 43.903 15.274 1.00 0.00 H new ATOM 0 HG23 ILE A 30 50.281 42.721 13.945 1.00 0.00 H new ATOM 0 HD11 ILE A 30 52.816 41.683 11.371 1.00 0.00 H new ATOM 0 HD12 ILE A 30 51.225 41.885 12.143 1.00 0.00 H new ATOM 0 HD13 ILE A 30 51.917 43.207 11.173 1.00 0.00 H new HETATM 424 N DHA A 31 49.560 45.911 14.266 1.00 0.00 N HETATM 425 CA DHA A 31 48.780 46.500 15.221 1.00 0.00 C HETATM 426 CB DHA A 31 47.438 46.927 14.695 1.00 0.00 C HETATM 427 C DHA A 31 49.182 46.799 16.620 1.00 0.00 C HETATM 428 O DHA A 31 48.351 46.579 17.497 1.00 0.00 O HETATM 0 HB2 DHA A 31 46.721 47.410 15.359 1.00 0.00 H new HETATM 0 HB1 DHA A 31 47.182 46.753 13.650 1.00 0.00 H new ATOM 432 N LYS A 32 50.375 47.336 16.931 1.00 0.00 N ATOM 433 CA LYS A 32 50.788 47.572 18.281 1.00 0.00 C ATOM 434 C LYS A 32 51.393 48.976 18.338 1.00 0.00 C ATOM 435 O LYS A 32 51.012 49.779 17.457 1.00 0.00 O ATOM 436 CB LYS A 32 51.825 46.590 18.852 1.00 0.00 C ATOM 437 CG LYS A 32 52.757 45.980 17.800 1.00 0.00 C ATOM 438 CD LYS A 32 53.679 47.011 17.163 1.00 0.00 C ATOM 439 CE LYS A 32 54.931 47.371 17.964 1.00 0.00 C ATOM 440 NZ LYS A 32 54.636 48.038 19.251 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 52.283 49.285 19.174 1.00 0.00 O ATOM 0 H LYS A 32 51.066 47.612 16.233 1.00 0.00 H new ATOM 0 HA LYS A 32 49.895 47.441 18.892 1.00 0.00 H new ATOM 0 HB2 LYS A 32 52.427 47.108 19.598 1.00 0.00 H new ATOM 0 HB3 LYS A 32 51.301 45.785 19.368 1.00 0.00 H new ATOM 0 HG2 LYS A 32 53.358 45.198 18.263 1.00 0.00 H new ATOM 0 HG3 LYS A 32 52.159 45.504 17.023 1.00 0.00 H new ATOM 0 HD2 LYS A 32 53.990 46.638 16.187 1.00 0.00 H new ATOM 0 HD3 LYS A 32 53.108 47.923 16.989 1.00 0.00 H new ATOM 0 HE2 LYS A 32 55.503 46.463 18.157 1.00 0.00 H new ATOM 0 HE3 LYS A 32 55.563 48.024 17.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 55.430 48.657 19.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.770 48.607 19.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 54.500 47.320 19.991 1.00 0.00 H new TER 455 LYS A 32