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+ -119:sc= 1.09 (180deg=0.231) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.287 K(o=-0.29,f=-2.9!) USER MOD Single : A 17 GLN : amide:sc= -0.0192 K(o=-0.019,f=-1.5!) USER MOD Single : A 22 GLN : amide:sc= -1.05 K(o=-1,f=-4.1!) USER MOD Single : A 27 ASN : amide:sc= 0.152 X(o=0.15,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -4.41! C(o=-4.4!,f=-3.9!) USER MOD Single : A 32 LYS NZ :NH3+ -166:sc= 1.24 (180deg=0.671) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 36.128 59.739 15.251 1.00 0.00 N ATOM 2 CA TRP A 1 35.758 58.590 16.099 1.00 0.00 C ATOM 3 C TRP A 1 36.970 57.825 16.513 1.00 0.00 C ATOM 4 O TRP A 1 37.837 57.775 15.634 1.00 0.00 O ATOM 5 CB TRP A 1 34.785 57.652 15.348 1.00 0.00 C ATOM 6 CG TRP A 1 33.612 58.410 14.784 1.00 0.00 C ATOM 7 CD1 TRP A 1 33.174 58.423 13.489 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.713 59.249 15.526 1.00 0.00 C ATOM 9 NE1 TRP A 1 32.131 59.308 13.387 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.755 59.743 14.636 1.00 0.00 C ATOM 11 CE3 TRP A 1 32.629 59.564 16.858 1.00 0.00 C ATOM 12 CZ2 TRP A 1 30.799 60.614 15.074 1.00 0.00 C ATOM 13 CZ3 TRP A 1 31.550 60.305 17.292 1.00 0.00 C ATOM 14 CH2 TRP A 1 30.668 60.875 16.414 1.00 0.00 C ATOM 0 H1 TRP A 1 35.829 60.622 15.713 1.00 0.00 H new ATOM 0 H2 TRP A 1 37.159 59.752 15.114 1.00 0.00 H new ATOM 0 H3 TRP A 1 35.657 59.655 14.327 1.00 0.00 H new ATOM 0 HA TRP A 1 35.264 58.978 16.990 1.00 0.00 H new ATOM 0 HB2 TRP A 1 35.315 57.147 14.541 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.427 56.878 16.027 1.00 0.00 H new ATOM 0 HD1 TRP A 1 33.582 57.834 12.681 1.00 0.00 H new ATOM 0 HE1 TRP A 1 31.697 59.601 12.512 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.391 59.239 17.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 30.145 61.098 14.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 31.397 60.439 18.353 1.00 0.00 H new ATOM 0 HH2 TRP A 1 29.880 61.521 16.771 1.00 0.00 H new ATOM 27 N LYS A 2 37.036 57.226 17.707 1.00 0.00 N ATOM 28 CA LYS A 2 38.190 56.479 18.121 1.00 0.00 C ATOM 29 C LYS A 2 38.217 55.101 17.549 1.00 0.00 C ATOM 30 O LYS A 2 39.194 54.666 16.949 1.00 0.00 O ATOM 31 CB LYS A 2 38.355 56.488 19.648 1.00 0.00 C ATOM 32 CG LYS A 2 38.649 57.881 20.181 1.00 0.00 C ATOM 33 CD LYS A 2 38.663 58.013 21.713 1.00 0.00 C ATOM 34 CE LYS A 2 38.990 59.390 22.285 1.00 0.00 C ATOM 35 NZ LYS A 2 38.999 59.387 23.765 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.286 57.255 18.398 1.00 0.00 H new ATOM 0 HA LYS A 2 39.060 56.989 17.707 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.446 56.106 20.113 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.164 55.814 19.929 1.00 0.00 H new ATOM 0 HG2 LYS A 2 39.618 58.201 19.797 1.00 0.00 H new ATOM 0 HG3 LYS A 2 37.904 58.569 19.781 1.00 0.00 H new ATOM 0 HD2 LYS A 2 37.684 57.714 22.088 1.00 0.00 H new ATOM 0 HD3 LYS A 2 39.387 57.301 22.108 1.00 0.00 H new ATOM 0 HE2 LYS A 2 39.964 59.714 21.917 1.00 0.00 H new ATOM 0 HE3 LYS A 2 38.258 60.114 21.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 39.225 60.341 24.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 38.063 59.103 24.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 39.716 58.715 24.106 1.00 0.00 H new ATOM 49 N SER A 3 37.091 54.386 17.762 1.00 0.00 N ATOM 50 CA SER A 3 36.937 53.050 17.283 1.00 0.00 C ATOM 51 C SER A 3 37.999 52.069 17.617 1.00 0.00 C ATOM 52 O SER A 3 38.701 51.439 16.824 1.00 0.00 O ATOM 53 CB SER A 3 36.277 53.036 15.886 1.00 0.00 C ATOM 0 H SER A 3 36.283 54.742 18.272 1.00 0.00 H new ATOM 0 HA SER A 3 36.202 52.558 17.920 1.00 0.00 H new ATOM 58 N GLN A 4 38.137 52.040 18.954 1.00 0.00 N ATOM 59 CA GLN A 4 39.135 51.398 19.759 1.00 0.00 C ATOM 60 C GLN A 4 40.435 52.132 19.769 1.00 0.00 C ATOM 61 O GLN A 4 41.289 51.853 20.596 1.00 0.00 O ATOM 62 CB GLN A 4 39.380 49.936 19.388 1.00 0.00 C ATOM 63 CG GLN A 4 38.177 48.992 19.273 1.00 0.00 C ATOM 64 CD GLN A 4 37.517 48.793 20.628 1.00 0.00 C ATOM 65 OE1 GLN A 4 38.042 49.292 21.627 1.00 0.00 O ATOM 66 NE2 GLN A 4 36.345 48.108 20.674 1.00 0.00 N ATOM 0 H GLN A 4 37.463 52.529 19.543 1.00 0.00 H new ATOM 0 HA GLN A 4 38.713 51.420 20.764 1.00 0.00 H new ATOM 0 HB2 GLN A 4 39.904 49.921 18.432 1.00 0.00 H new ATOM 0 HB3 GLN A 4 40.059 49.516 20.130 1.00 0.00 H new ATOM 0 HG2 GLN A 4 37.454 49.401 18.568 1.00 0.00 H new ATOM 0 HG3 GLN A 4 38.500 48.030 18.876 1.00 0.00 H new ATOM 0 HE21 GLN A 4 35.951 47.714 19.820 1.00 0.00 H new ATOM 0 HE22 GLN A 4 35.859 47.988 21.563 1.00 0.00 H new HETATM 75 N DHA A 5 40.590 53.192 18.958 1.00 0.00 N HETATM 76 CA DHA A 5 41.742 53.839 18.589 1.00 0.00 C HETATM 77 CB DHA A 5 42.362 54.999 19.319 1.00 0.00 C HETATM 78 C DHA A 5 42.236 53.606 17.202 1.00 0.00 C HETATM 79 O DHA A 5 43.265 54.117 16.757 1.00 0.00 O HETATM 0 HB2 DHA A 5 43.283 55.448 18.946 1.00 0.00 H new HETATM 0 HB1 DHA A 5 41.891 55.390 20.221 1.00 0.00 H new ATOM 83 N PHE A 6 41.487 52.787 16.449 1.00 0.00 N ATOM 84 CA PHE A 6 41.948 52.345 15.170 1.00 0.00 C ATOM 85 C PHE A 6 40.866 51.869 14.256 1.00 0.00 C ATOM 86 O PHE A 6 40.745 50.706 13.875 1.00 0.00 O ATOM 87 CB PHE A 6 43.181 51.424 15.262 1.00 0.00 C ATOM 88 CG PHE A 6 43.190 50.643 16.533 1.00 0.00 C ATOM 89 CD1 PHE A 6 42.274 49.639 16.724 1.00 0.00 C ATOM 90 CD2 PHE A 6 44.057 51.074 17.504 1.00 0.00 C ATOM 91 CE1 PHE A 6 42.222 48.972 17.920 1.00 0.00 C ATOM 92 CE2 PHE A 6 43.974 50.390 18.700 1.00 0.00 C ATOM 93 CZ PHE A 6 43.013 49.438 18.957 1.00 0.00 C ATOM 0 H PHE A 6 40.570 52.432 16.720 1.00 0.00 H new ATOM 0 HA PHE A 6 42.312 53.240 14.665 1.00 0.00 H new ATOM 0 HB2 PHE A 6 43.189 50.740 14.414 1.00 0.00 H new ATOM 0 HB3 PHE A 6 44.089 52.023 15.196 1.00 0.00 H new ATOM 0 HD1 PHE A 6 41.592 49.374 15.929 1.00 0.00 H new ATOM 0 HD2 PHE A 6 44.751 51.886 17.345 1.00 0.00 H new ATOM 0 HE1 PHE A 6 41.584 48.110 18.050 1.00 0.00 H new ATOM 0 HE2 PHE A 6 44.697 50.612 19.471 1.00 0.00 H new ATOM 0 HZ PHE A 6 42.877 49.058 19.959 1.00 0.00 H new ATOM 103 N CYS A 7 40.032 52.812 13.782 1.00 0.00 N ATOM 104 CA CYS A 7 38.909 52.476 12.964 1.00 0.00 C ATOM 105 C CYS A 7 38.867 53.485 11.864 1.00 0.00 C ATOM 106 O CYS A 7 38.704 53.152 10.693 1.00 0.00 O ATOM 107 CB CYS A 7 37.593 52.308 13.729 1.00 0.00 C ATOM 108 SG CYS A 7 37.210 53.872 14.578 1.00 0.00 S ATOM 0 H CYS A 7 40.136 53.810 13.966 1.00 0.00 H new ATOM 0 HA CYS A 7 39.036 51.477 12.546 1.00 0.00 H new ATOM 0 HB2 CYS A 7 36.788 52.043 13.043 1.00 0.00 H new ATOM 0 HB3 CYS A 7 37.677 51.496 14.451 1.00 0.00 H new ATOM 113 N THR A 8 39.296 54.695 12.249 1.00 0.00 N ATOM 114 CA THR A 8 40.369 55.344 11.570 1.00 0.00 C ATOM 115 C THR A 8 41.399 55.468 12.633 1.00 0.00 C ATOM 116 O THR A 8 40.927 55.559 13.766 1.00 0.00 O ATOM 117 CB THR A 8 39.995 56.596 10.828 1.00 0.00 C ATOM 118 CG2 THR A 8 39.596 56.173 9.403 1.00 0.00 C ATOM 0 H THR A 8 38.902 55.223 13.028 1.00 0.00 H new ATOM 0 HA THR A 8 40.745 54.780 10.717 1.00 0.00 H new ATOM 0 HG21 THR A 8 39.316 57.055 8.827 1.00 0.00 H new ATOM 0 HG22 THR A 8 40.439 55.677 8.921 1.00 0.00 H new ATOM 0 HG23 THR A 8 38.750 55.487 9.450 1.00 0.00 H new ATOM 125 N PRO A 9 42.688 55.374 12.485 1.00 0.00 N ATOM 126 CA PRO A 9 43.624 55.490 13.560 1.00 0.00 C ATOM 127 C PRO A 9 43.879 56.891 14.014 1.00 0.00 C ATOM 128 O PRO A 9 44.196 57.142 15.181 1.00 0.00 O ATOM 129 CB PRO A 9 44.889 54.846 13.011 1.00 0.00 C ATOM 130 CG PRO A 9 44.831 55.032 11.492 1.00 0.00 C ATOM 131 CD PRO A 9 43.337 54.742 11.335 1.00 0.00 C ATOM 0 HA PRO A 9 43.238 55.009 14.459 1.00 0.00 H new ATOM 0 HB2 PRO A 9 45.779 55.317 13.428 1.00 0.00 H new ATOM 0 HB3 PRO A 9 44.934 53.789 13.273 1.00 0.00 H new ATOM 0 HG2 PRO A 9 45.112 56.035 11.169 1.00 0.00 H new ATOM 0 HG3 PRO A 9 45.465 54.333 10.948 1.00 0.00 H new ATOM 0 HD2 PRO A 9 42.956 55.148 10.398 1.00 0.00 H new ATOM 0 HD3 PRO A 9 43.146 53.669 11.318 1.00 0.00 H new ATOM 139 N GLY A 10 43.765 57.895 13.134 1.00 0.00 N ATOM 140 CA GLY A 10 43.758 59.323 13.293 1.00 0.00 C ATOM 141 C GLY A 10 42.635 60.032 12.633 1.00 0.00 C ATOM 142 O GLY A 10 42.700 60.919 11.780 1.00 0.00 O ATOM 0 H GLY A 10 43.660 57.665 12.146 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.734 59.553 14.358 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.695 59.719 12.902 1.00 0.00 H new ATOM 146 N CYS A 11 41.526 59.407 13.075 1.00 0.00 N ATOM 147 CA CYS A 11 40.336 59.395 12.287 1.00 0.00 C ATOM 148 C CYS A 11 39.570 60.628 11.948 1.00 0.00 C ATOM 149 O CYS A 11 39.228 60.792 10.784 1.00 0.00 O ATOM 150 CB CYS A 11 39.259 58.417 12.785 1.00 0.00 C ATOM 151 SG CYS A 11 38.511 57.419 11.464 1.00 0.00 S ATOM 0 H CYS A 11 41.456 58.917 13.967 1.00 0.00 H new ATOM 0 HA CYS A 11 40.869 59.115 11.378 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.701 57.751 13.526 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.475 58.981 13.291 1.00 0.00 H new ATOM 156 N VAL A 12 39.308 61.634 12.808 1.00 0.00 N ATOM 157 CA VAL A 12 40.086 62.076 13.922 1.00 0.00 C ATOM 158 C VAL A 12 39.935 61.167 15.090 1.00 0.00 C ATOM 159 O VAL A 12 38.883 60.561 15.276 1.00 0.00 O ATOM 160 CB VAL A 12 39.976 63.554 14.202 1.00 0.00 C ATOM 161 CG1 VAL A 12 40.255 64.384 12.932 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.538 63.763 14.698 1.00 0.00 C ATOM 0 H VAL A 12 38.460 62.192 12.707 1.00 0.00 H new ATOM 0 HA VAL A 12 41.136 61.989 13.643 1.00 0.00 H new ATOM 0 HB VAL A 12 40.709 63.882 14.939 1.00 0.00 H new ATOM 0 HG11 VAL A 12 40.168 65.445 13.165 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.262 64.172 12.573 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.532 64.122 12.160 1.00 0.00 H new ATOM 0 HG21 VAL A 12 38.380 64.818 14.923 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.837 63.448 13.925 1.00 0.00 H new ATOM 0 HG23 VAL A 12 38.374 63.171 15.599 1.00 0.00 H new ATOM 172 N THR A 13 40.886 61.118 16.030 1.00 0.00 N ATOM 173 CA THR A 13 40.694 60.415 17.269 1.00 0.00 C ATOM 174 C THR A 13 40.564 61.516 18.256 1.00 0.00 C ATOM 175 O THR A 13 40.568 61.267 19.463 1.00 0.00 O ATOM 176 CB THR A 13 41.631 59.296 17.611 1.00 0.00 C ATOM 177 CG2 THR A 13 41.251 58.176 16.631 1.00 0.00 C ATOM 0 H THR A 13 41.798 61.566 15.939 1.00 0.00 H new ATOM 0 HA THR A 13 39.811 59.778 17.228 1.00 0.00 H new ATOM 0 HG21 THR A 13 41.887 57.308 16.806 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.208 57.898 16.783 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.388 58.526 15.608 1.00 0.00 H new ATOM 184 N GLY A 14 40.528 62.778 17.789 1.00 0.00 N ATOM 185 CA GLY A 14 40.373 63.930 18.626 1.00 0.00 C ATOM 186 C GLY A 14 41.679 64.520 19.012 1.00 0.00 C ATOM 187 O GLY A 14 41.744 65.534 19.711 1.00 0.00 O ATOM 0 H GLY A 14 40.609 63.005 16.798 1.00 0.00 H new ATOM 0 HA2 GLY A 14 39.777 64.679 18.104 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.821 63.653 19.524 1.00 0.00 H new ATOM 191 N VAL A 15 42.743 63.802 18.623 1.00 0.00 N ATOM 192 CA VAL A 15 44.109 64.156 18.865 1.00 0.00 C ATOM 193 C VAL A 15 44.642 65.314 18.096 1.00 0.00 C ATOM 194 O VAL A 15 45.424 66.118 18.607 1.00 0.00 O ATOM 195 CB VAL A 15 44.853 62.868 18.665 1.00 0.00 C ATOM 196 CG1 VAL A 15 46.295 62.979 18.125 1.00 0.00 C ATOM 197 CG2 VAL A 15 44.816 62.116 19.996 1.00 0.00 C ATOM 0 H VAL A 15 42.648 62.925 18.111 1.00 0.00 H new ATOM 0 HA VAL A 15 44.232 64.558 19.871 1.00 0.00 H new ATOM 0 HB VAL A 15 44.345 62.331 17.864 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.724 61.982 18.025 1.00 0.00 H new ATOM 0 HG12 VAL A 15 46.282 63.468 17.151 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.899 63.565 18.818 1.00 0.00 H new ATOM 0 HG21 VAL A 15 45.348 61.170 19.894 1.00 0.00 H new ATOM 0 HG22 VAL A 15 45.293 62.719 20.768 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.780 61.922 20.276 1.00 0.00 H new ATOM 207 N LEU A 16 44.275 65.639 16.849 1.00 0.00 N ATOM 208 CA LEU A 16 43.494 65.048 15.811 1.00 0.00 C ATOM 209 C LEU A 16 44.021 63.763 15.276 1.00 0.00 C ATOM 210 O LEU A 16 43.272 62.782 15.378 1.00 0.00 O ATOM 211 CB LEU A 16 43.487 66.139 14.727 1.00 0.00 C ATOM 212 CG LEU A 16 42.856 67.495 15.109 1.00 0.00 C ATOM 213 CD1 LEU A 16 42.852 68.483 13.935 1.00 0.00 C ATOM 214 CD2 LEU A 16 41.453 67.353 15.713 1.00 0.00 C ATOM 0 H LEU A 16 44.616 66.534 16.499 1.00 0.00 H new ATOM 0 HA LEU A 16 42.509 64.762 16.181 1.00 0.00 H new ATOM 0 HB2 LEU A 16 44.517 66.318 14.419 1.00 0.00 H new ATOM 0 HB3 LEU A 16 42.957 65.751 13.857 1.00 0.00 H new ATOM 0 HG LEU A 16 43.497 67.907 15.889 1.00 0.00 H new ATOM 0 HD11 LEU A 16 42.399 69.422 14.252 1.00 0.00 H new ATOM 0 HD12 LEU A 16 43.876 68.666 13.610 1.00 0.00 H new ATOM 0 HD13 LEU A 16 42.278 68.064 13.108 1.00 0.00 H new ATOM 0 HD21 LEU A 16 41.062 68.340 15.961 1.00 0.00 H new ATOM 0 HD22 LEU A 16 40.793 66.872 14.991 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.506 66.746 16.617 1.00 0.00 H new ATOM 226 N GLN A 17 45.291 63.612 14.860 1.00 0.00 N ATOM 227 CA GLN A 17 45.855 62.605 14.016 1.00 0.00 C ATOM 228 C GLN A 17 46.979 61.845 14.636 1.00 0.00 C ATOM 229 O GLN A 17 47.874 62.445 15.220 1.00 0.00 O ATOM 230 CB GLN A 17 46.286 63.157 12.643 1.00 0.00 C ATOM 231 CG GLN A 17 45.253 63.895 11.790 1.00 0.00 C ATOM 232 CD GLN A 17 45.831 64.148 10.403 1.00 0.00 C ATOM 233 OE1 GLN A 17 46.915 63.702 10.045 1.00 0.00 O ATOM 234 NE2 GLN A 17 45.069 64.949 9.608 1.00 0.00 N ATOM 0 H GLN A 17 46.005 64.279 15.153 1.00 0.00 H new ATOM 0 HA GLN A 17 45.038 61.898 13.869 1.00 0.00 H new ATOM 0 HB2 GLN A 17 47.123 63.835 12.808 1.00 0.00 H new ATOM 0 HB3 GLN A 17 46.664 62.321 12.055 1.00 0.00 H new ATOM 0 HG2 GLN A 17 44.340 63.305 11.714 1.00 0.00 H new ATOM 0 HG3 GLN A 17 44.983 64.840 12.262 1.00 0.00 H new ATOM 0 HE21 GLN A 17 44.172 65.298 9.946 1.00 0.00 H new ATOM 0 HE22 GLN A 17 45.395 65.200 8.675 1.00 0.00 H new HETATM 243 N MDH A 18 46.995 60.502 14.541 1.00 0.00 N HETATM 244 CA MDH A 18 47.869 59.749 15.286 1.00 0.00 C HETATM 245 C MDH A 18 47.460 59.467 16.679 1.00 0.00 C HETATM 246 O MDH A 18 48.197 59.586 17.658 1.00 0.00 O HETATM 247 CB MDH A 18 48.234 58.460 14.598 1.00 0.00 C HETATM 248 CG MDH A 18 48.947 58.504 13.275 1.00 0.00 C HETATM 0 HG3 MDH A 18 48.331 59.032 12.547 1.00 0.00 H new HETATM 0 HG2 MDH A 18 49.898 59.025 13.391 1.00 0.00 H new HETATM 0 HG1 MDH A 18 49.130 57.488 12.926 1.00 0.00 H new HETATM 0 HB MDH A 18 47.983 57.503 15.055 1.00 0.00 H new ATOM 254 N CYS A 19 46.254 58.901 16.827 1.00 0.00 N ATOM 255 CA CYS A 19 45.732 58.731 18.150 1.00 0.00 C ATOM 256 C CYS A 19 46.292 57.526 18.830 1.00 0.00 C ATOM 257 O CYS A 19 46.268 57.461 20.063 1.00 0.00 O ATOM 258 CB CYS A 19 44.240 58.344 18.067 1.00 0.00 C ATOM 259 SG CYS A 19 43.367 59.715 17.270 1.00 0.00 S ATOM 0 H CYS A 19 45.657 58.571 16.068 1.00 0.00 H new ATOM 0 HA CYS A 19 45.957 59.663 18.668 1.00 0.00 H new ATOM 0 HB2 CYS A 19 44.113 57.425 17.495 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.836 58.159 19.062 1.00 0.00 H new ATOM 264 N PHE A 20 46.773 56.568 18.027 1.00 0.00 N ATOM 265 CA PHE A 20 47.562 55.449 18.424 1.00 0.00 C ATOM 266 C PHE A 20 48.635 55.240 17.409 1.00 0.00 C ATOM 267 O PHE A 20 48.429 55.391 16.212 1.00 0.00 O ATOM 268 CB PHE A 20 46.651 54.214 18.505 1.00 0.00 C ATOM 269 CG PHE A 20 47.155 53.244 19.516 1.00 0.00 C ATOM 270 CD1 PHE A 20 46.687 53.162 20.804 1.00 0.00 C ATOM 271 CD2 PHE A 20 48.079 52.285 19.178 1.00 0.00 C ATOM 272 CE1 PHE A 20 47.210 52.333 21.764 1.00 0.00 C ATOM 273 CE2 PHE A 20 48.681 51.443 20.077 1.00 0.00 C ATOM 274 CZ PHE A 20 48.180 51.448 21.362 1.00 0.00 C ATOM 0 H PHE A 20 46.596 56.577 17.022 1.00 0.00 H new ATOM 0 HA PHE A 20 48.021 55.620 19.398 1.00 0.00 H new ATOM 0 HB2 PHE A 20 45.638 54.521 18.764 1.00 0.00 H new ATOM 0 HB3 PHE A 20 46.598 53.732 17.529 1.00 0.00 H new ATOM 0 HD1 PHE A 20 45.853 53.791 21.079 1.00 0.00 H new ATOM 0 HD2 PHE A 20 48.349 52.188 18.137 1.00 0.00 H new ATOM 0 HE1 PHE A 20 46.874 52.375 22.790 1.00 0.00 H new ATOM 0 HE2 PHE A 20 49.507 50.807 19.793 1.00 0.00 H new ATOM 0 HZ PHE A 20 48.563 50.733 22.075 1.00 0.00 H new ATOM 284 N ILE A 21 49.878 54.914 17.817 1.00 0.00 N ATOM 285 CA ILE A 21 51.078 54.653 17.099 1.00 0.00 C ATOM 286 C ILE A 21 51.714 53.567 17.894 1.00 0.00 C ATOM 287 O ILE A 21 51.487 53.448 19.095 1.00 0.00 O ATOM 288 CB ILE A 21 51.910 55.898 17.161 1.00 0.00 C ATOM 289 CG1 ILE A 21 51.410 56.955 16.171 1.00 0.00 C ATOM 290 CG2 ILE A 21 53.425 55.648 17.035 1.00 0.00 C ATOM 291 CD1 ILE A 21 51.865 58.378 16.509 1.00 0.00 C ATOM 0 H ILE A 21 50.054 54.822 18.817 1.00 0.00 H new ATOM 0 HA ILE A 21 50.944 54.377 16.053 1.00 0.00 H new ATOM 0 HB ILE A 21 51.777 56.295 18.168 1.00 0.00 H new ATOM 0 HG12 ILE A 21 51.761 56.699 15.171 1.00 0.00 H new ATOM 0 HG13 ILE A 21 50.321 56.928 16.143 1.00 0.00 H new ATOM 0 HG21 ILE A 21 53.956 56.598 17.089 1.00 0.00 H new ATOM 0 HG22 ILE A 21 53.756 55.000 17.847 1.00 0.00 H new ATOM 0 HG23 ILE A 21 53.636 55.168 16.079 1.00 0.00 H new ATOM 0 HD11 ILE A 21 51.473 59.072 15.765 1.00 0.00 H new ATOM 0 HD12 ILE A 21 51.492 58.655 17.495 1.00 0.00 H new ATOM 0 HD13 ILE A 21 52.954 58.422 16.508 1.00 0.00 H new ATOM 303 N GLN A 22 52.311 52.588 17.191 1.00 0.00 N ATOM 304 CA GLN A 22 52.684 52.385 15.825 1.00 0.00 C ATOM 305 C GLN A 22 51.688 51.746 14.918 1.00 0.00 C ATOM 306 O GLN A 22 51.755 52.032 13.732 1.00 0.00 O ATOM 307 CB GLN A 22 54.032 51.670 15.654 1.00 0.00 C ATOM 308 CG GLN A 22 54.714 51.898 14.305 1.00 0.00 C ATOM 309 CD GLN A 22 56.198 51.544 14.344 1.00 0.00 C ATOM 310 OE1 GLN A 22 56.684 50.554 14.883 1.00 0.00 O ATOM 311 NE2 GLN A 22 57.099 52.306 13.660 1.00 0.00 N ATOM 0 H GLN A 22 52.589 51.757 17.713 1.00 0.00 H new ATOM 0 HA GLN A 22 52.754 53.423 15.500 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.705 52.000 16.445 1.00 0.00 H new ATOM 0 HB3 GLN A 22 53.879 50.600 15.791 1.00 0.00 H new ATOM 0 HG2 GLN A 22 54.218 51.297 13.543 1.00 0.00 H new ATOM 0 HG3 GLN A 22 54.598 52.942 14.013 1.00 0.00 H new ATOM 0 HE21 GLN A 22 56.791 53.150 13.178 1.00 0.00 H new ATOM 0 HE22 GLN A 22 58.081 52.031 13.631 1.00 0.00 H new ATOM 320 N THR A 23 50.616 51.126 15.456 1.00 0.00 N ATOM 321 CA THR A 23 49.604 50.486 14.672 1.00 0.00 C ATOM 322 C THR A 23 48.761 51.423 13.887 1.00 0.00 C ATOM 323 O THR A 23 47.811 51.128 13.163 1.00 0.00 O ATOM 324 CB THR A 23 48.960 49.255 15.238 1.00 0.00 C ATOM 325 CG2 THR A 23 47.870 49.827 16.165 1.00 0.00 C ATOM 0 H THR A 23 50.451 51.070 16.461 1.00 0.00 H new ATOM 0 HA THR A 23 50.174 49.980 13.893 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.328 49.008 16.638 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.334 50.447 16.932 1.00 0.00 H new ATOM 0 HG23 THR A 23 47.176 50.431 15.581 1.00 0.00 H new ATOM 332 N ALA A 24 49.111 52.725 13.807 1.00 0.00 N ATOM 333 CA ALA A 24 48.727 53.572 12.726 1.00 0.00 C ATOM 334 C ALA A 24 49.312 53.133 11.429 1.00 0.00 C ATOM 335 O ALA A 24 48.610 53.413 10.454 1.00 0.00 O ATOM 336 CB ALA A 24 49.175 55.001 13.041 1.00 0.00 C ATOM 0 H ALA A 24 49.675 53.195 14.515 1.00 0.00 H new ATOM 0 HA ALA A 24 47.643 53.521 12.621 1.00 0.00 H new ATOM 0 HB1 ALA A 24 48.888 55.661 12.222 1.00 0.00 H new ATOM 0 HB2 ALA A 24 48.699 55.337 13.962 1.00 0.00 H new ATOM 0 HB3 ALA A 24 50.258 55.024 13.163 1.00 0.00 H new ATOM 342 N THR A 25 50.427 52.377 11.458 1.00 0.00 N ATOM 343 CA THR A 25 50.493 51.272 10.558 1.00 0.00 C ATOM 344 C THR A 25 50.844 50.053 11.341 1.00 0.00 C ATOM 345 O THR A 25 51.956 49.731 11.743 1.00 0.00 O ATOM 346 CB THR A 25 51.412 51.344 9.376 1.00 0.00 C ATOM 347 CG2 THR A 25 51.149 52.634 8.587 1.00 0.00 C ATOM 0 H THR A 25 51.235 52.518 12.065 1.00 0.00 H new ATOM 0 HA THR A 25 49.502 51.266 10.104 1.00 0.00 H new ATOM 0 HG21 THR A 25 51.820 52.679 7.730 1.00 0.00 H new ATOM 0 HG22 THR A 25 50.116 52.644 8.240 1.00 0.00 H new ATOM 0 HG23 THR A 25 51.324 53.496 9.231 1.00 0.00 H new ATOM 354 N CYS A 26 49.803 49.236 11.608 1.00 0.00 N ATOM 355 CA CYS A 26 49.800 47.831 11.825 1.00 0.00 C ATOM 356 C CYS A 26 48.741 47.282 10.921 1.00 0.00 C ATOM 357 O CYS A 26 47.712 47.914 10.704 1.00 0.00 O ATOM 358 CB CYS A 26 49.573 47.418 13.282 1.00 0.00 C ATOM 359 SG CYS A 26 48.107 48.185 14.046 1.00 0.00 S ATOM 0 H CYS A 26 48.859 49.616 11.677 1.00 0.00 H new ATOM 0 HA CYS A 26 50.786 47.425 11.600 1.00 0.00 H new ATOM 0 HB2 CYS A 26 49.471 46.334 13.331 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.455 47.682 13.866 1.00 0.00 H new ATOM 364 N ASN A 27 48.991 46.100 10.329 1.00 0.00 N ATOM 365 CA ASN A 27 48.610 45.700 9.014 1.00 0.00 C ATOM 366 C ASN A 27 49.616 46.096 7.994 1.00 0.00 C ATOM 367 O ASN A 27 49.916 45.417 7.000 1.00 0.00 O ATOM 368 CB ASN A 27 47.137 45.802 8.590 1.00 0.00 C ATOM 369 CG ASN A 27 46.102 45.196 9.533 1.00 0.00 C ATOM 370 OD1 ASN A 27 45.821 44.003 9.626 1.00 0.00 O ATOM 371 ND2 ASN A 27 45.580 45.982 10.517 1.00 0.00 N ATOM 0 H ASN A 27 49.504 45.364 10.815 1.00 0.00 H new ATOM 0 HA ASN A 27 48.636 44.613 9.085 1.00 0.00 H new ATOM 0 HB2 ASN A 27 46.896 46.856 8.454 1.00 0.00 H new ATOM 0 HB3 ASN A 27 47.030 45.323 7.617 1.00 0.00 H new ATOM 0 HD21 ASN A 27 45.007 45.566 11.252 1.00 0.00 H new ATOM 0 HD22 ASN A 27 45.762 46.986 10.519 1.00 0.00 H new ATOM 378 N CYS A 28 50.285 47.248 8.152 1.00 0.00 N ATOM 379 CA CYS A 28 51.658 47.497 7.830 1.00 0.00 C ATOM 380 C CYS A 28 52.525 46.549 8.578 1.00 0.00 C ATOM 381 O CYS A 28 53.590 46.119 8.142 1.00 0.00 O ATOM 382 CB CYS A 28 52.182 48.839 8.350 1.00 0.00 C ATOM 383 SG CYS A 28 50.910 50.125 8.116 1.00 0.00 S ATOM 0 H CYS A 28 49.829 48.075 8.537 1.00 0.00 H new ATOM 0 HA CYS A 28 51.692 47.431 6.743 1.00 0.00 H new ATOM 0 HB2 CYS A 28 52.439 48.756 9.406 1.00 0.00 H new ATOM 0 HB3 CYS A 28 53.094 49.115 7.820 1.00 0.00 H new ATOM 388 N HIS A 29 52.166 46.308 9.855 1.00 0.00 N ATOM 389 CA HIS A 29 53.093 45.861 10.854 1.00 0.00 C ATOM 390 C HIS A 29 52.355 45.254 11.996 1.00 0.00 C ATOM 391 O HIS A 29 51.149 45.061 11.870 1.00 0.00 O ATOM 392 CB HIS A 29 53.981 47.046 11.278 1.00 0.00 C ATOM 393 CG HIS A 29 55.109 46.718 12.221 1.00 0.00 C ATOM 394 ND1 HIS A 29 55.941 45.707 11.781 1.00 0.00 N ATOM 395 CD2 HIS A 29 55.357 46.979 13.533 1.00 0.00 C ATOM 396 CE1 HIS A 29 56.646 45.339 12.829 1.00 0.00 C ATOM 397 NE2 HIS A 29 56.293 46.049 13.934 1.00 0.00 N ATOM 0 H HIS A 29 51.214 46.426 10.201 1.00 0.00 H new ATOM 0 HA HIS A 29 53.745 45.084 10.455 1.00 0.00 H new ATOM 0 HB2 HIS A 29 54.403 47.498 10.381 1.00 0.00 H new ATOM 0 HB3 HIS A 29 53.348 47.800 11.747 1.00 0.00 H new ATOM 0 HD2 HIS A 29 54.912 47.756 14.137 1.00 0.00 H new ATOM 0 HE1 HIS A 29 57.407 44.572 12.814 1.00 0.00 H new ATOM 0 HE2 HIS A 29 56.652 45.918 14.880 1.00 0.00 H new ATOM 405 N ILE A 30 53.094 44.796 13.028 1.00 0.00 N ATOM 406 CA ILE A 30 52.675 44.348 14.315 1.00 0.00 C ATOM 407 C ILE A 30 51.974 45.418 15.088 1.00 0.00 C ATOM 408 O ILE A 30 52.431 46.557 15.079 1.00 0.00 O ATOM 409 CB ILE A 30 53.838 43.899 15.146 1.00 0.00 C ATOM 410 CG1 ILE A 30 54.781 42.999 14.341 1.00 0.00 C ATOM 411 CG2 ILE A 30 53.393 43.031 16.343 1.00 0.00 C ATOM 412 CD1 ILE A 30 54.106 41.869 13.577 1.00 0.00 C ATOM 0 H ILE A 30 54.108 44.736 12.939 1.00 0.00 H new ATOM 0 HA ILE A 30 51.993 43.519 14.123 1.00 0.00 H new ATOM 0 HB ILE A 30 54.323 44.818 15.476 1.00 0.00 H new ATOM 0 HG12 ILE A 30 55.330 43.618 13.632 1.00 0.00 H new ATOM 0 HG13 ILE A 30 55.515 42.568 15.022 1.00 0.00 H new ATOM 0 HG21 ILE A 30 54.268 42.728 16.918 1.00 0.00 H new ATOM 0 HG22 ILE A 30 52.722 43.607 16.980 1.00 0.00 H new ATOM 0 HG23 ILE A 30 52.874 42.145 15.977 1.00 0.00 H new ATOM 0 HD11 ILE A 30 54.859 41.292 13.041 1.00 0.00 H new ATOM 0 HD12 ILE A 30 53.581 41.219 14.277 1.00 0.00 H new ATOM 0 HD13 ILE A 30 53.394 42.286 12.865 1.00 0.00 H new HETATM 424 N DHA A 31 50.885 45.001 15.741 1.00 0.00 N HETATM 425 CA DHA A 31 50.056 45.500 16.706 1.00 0.00 C HETATM 426 CB DHA A 31 48.603 45.097 16.620 1.00 0.00 C HETATM 427 C DHA A 31 50.470 46.343 17.848 1.00 0.00 C HETATM 428 O DHA A 31 50.154 46.071 19.012 1.00 0.00 O HETATM 0 HB2 DHA A 31 47.891 45.462 17.361 1.00 0.00 H new HETATM 0 HB1 DHA A 31 48.266 44.441 15.817 1.00 0.00 H new ATOM 432 N LYS A 32 51.211 47.433 17.584 1.00 0.00 N ATOM 433 CA LYS A 32 51.850 48.105 18.679 1.00 0.00 C ATOM 434 C LYS A 32 51.992 49.571 18.299 1.00 0.00 C ATOM 435 O LYS A 32 53.092 50.191 18.292 1.00 0.00 O ATOM 436 CB LYS A 32 53.137 47.439 19.204 1.00 0.00 C ATOM 437 CG LYS A 32 54.217 46.934 18.250 1.00 0.00 C ATOM 438 CD LYS A 32 54.755 47.790 17.097 1.00 0.00 C ATOM 439 CE LYS A 32 55.953 48.651 17.489 1.00 0.00 C ATOM 440 NZ LYS A 32 55.633 49.485 18.662 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 50.973 50.133 17.820 1.00 0.00 O ATOM 0 H LYS A 32 51.366 47.837 16.660 1.00 0.00 H new ATOM 0 HA LYS A 32 51.216 48.022 19.562 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.614 48.155 19.873 1.00 0.00 H new ATOM 0 HB3 LYS A 32 52.829 46.589 19.813 1.00 0.00 H new ATOM 0 HG2 LYS A 32 55.075 46.661 18.864 1.00 0.00 H new ATOM 0 HG3 LYS A 32 53.837 46.014 17.806 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.041 47.137 16.272 1.00 0.00 H new ATOM 0 HD3 LYS A 32 53.957 48.436 16.731 1.00 0.00 H new ATOM 0 HE2 LYS A 32 56.808 48.013 17.712 1.00 0.00 H new ATOM 0 HE3 LYS A 32 56.240 49.287 16.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 56.356 50.224 18.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 54.702 49.929 18.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 55.615 48.891 19.516 1.00 0.00 H new TER 455 LYS A 32