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 Set 1.1: A 22 GLN : amide:sc= -0.51 K(o=0.65,f=-1) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -128:sc= 1.16 (180deg=-0.818) USER MOD Single : A 1 TRP N :NH3+ -146:sc= 1.14 (180deg=0.613) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.0552 K(o=-0.055,f=-0.7) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.0638 X(o=-0.064,f=-0.52) USER MOD Single : A 29 HIS : no HD1:sc= -1.68! C(o=-1.7!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 35.679 60.026 14.790 1.00 0.00 N ATOM 2 CA TRP A 1 35.274 59.116 15.898 1.00 0.00 C ATOM 3 C TRP A 1 36.367 58.173 16.265 1.00 0.00 C ATOM 4 O TRP A 1 37.030 57.537 15.443 1.00 0.00 O ATOM 5 CB TRP A 1 34.009 58.434 15.357 1.00 0.00 C ATOM 6 CG TRP A 1 32.846 59.370 15.137 1.00 0.00 C ATOM 7 CD1 TRP A 1 32.270 59.722 13.952 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.153 60.186 16.099 1.00 0.00 C ATOM 9 NE1 TRP A 1 31.278 60.668 14.080 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.253 61.009 15.412 1.00 0.00 C ATOM 11 CE3 TRP A 1 32.302 60.346 17.450 1.00 0.00 C ATOM 12 CZ2 TRP A 1 30.442 61.887 16.085 1.00 0.00 C ATOM 13 CZ3 TRP A 1 31.459 61.208 18.125 1.00 0.00 C ATOM 14 CH2 TRP A 1 30.590 62.037 17.445 1.00 0.00 C ATOM 0 H1 TRP A 1 35.232 60.956 14.923 1.00 0.00 H new ATOM 0 H2 TRP A 1 36.713 60.135 14.791 1.00 0.00 H new ATOM 0 H3 TRP A 1 35.375 59.623 13.881 1.00 0.00 H new ATOM 0 HA TRP A 1 35.073 59.632 16.837 1.00 0.00 H new ATOM 0 HB2 TRP A 1 34.250 57.944 14.414 1.00 0.00 H new ATOM 0 HB3 TRP A 1 33.705 57.653 16.054 1.00 0.00 H new ATOM 0 HD1 TRP A 1 32.564 59.299 13.003 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.684 61.040 13.339 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.070 59.805 17.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 29.694 62.456 15.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 31.481 61.233 19.204 1.00 0.00 H new ATOM 0 HH2 TRP A 1 30.032 62.795 17.974 1.00 0.00 H new ATOM 27 N LYS A 2 36.618 58.072 17.586 1.00 0.00 N ATOM 28 CA LYS A 2 37.801 57.428 18.048 1.00 0.00 C ATOM 29 C LYS A 2 37.925 55.952 17.856 1.00 0.00 C ATOM 30 O LYS A 2 38.980 55.430 17.489 1.00 0.00 O ATOM 31 CB LYS A 2 38.089 57.649 19.540 1.00 0.00 C ATOM 32 CG LYS A 2 38.214 59.121 19.944 1.00 0.00 C ATOM 33 CD LYS A 2 38.818 59.363 21.322 1.00 0.00 C ATOM 34 CE LYS A 2 40.274 58.892 21.458 1.00 0.00 C ATOM 35 NZ LYS A 2 40.859 59.188 22.790 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.008 58.432 18.320 1.00 0.00 H new ATOM 0 HA LYS A 2 38.513 57.926 17.389 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.292 57.190 20.124 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.013 57.133 19.801 1.00 0.00 H new ATOM 0 HG2 LYS A 2 38.824 59.635 19.201 1.00 0.00 H new ATOM 0 HG3 LYS A 2 37.224 59.576 19.913 1.00 0.00 H new ATOM 0 HD2 LYS A 2 38.769 60.428 21.547 1.00 0.00 H new ATOM 0 HD3 LYS A 2 38.210 58.852 22.069 1.00 0.00 H new ATOM 0 HE2 LYS A 2 40.321 57.818 21.278 1.00 0.00 H new ATOM 0 HE3 LYS A 2 40.878 59.371 20.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 41.841 58.847 22.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 40.843 60.215 22.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 40.303 58.710 23.527 1.00 0.00 H new ATOM 49 N SER A 3 36.835 55.195 18.071 1.00 0.00 N ATOM 50 CA SER A 3 36.744 53.797 18.340 1.00 0.00 C ATOM 51 C SER A 3 37.742 53.158 19.249 1.00 0.00 C ATOM 52 O SER A 3 38.411 52.192 18.915 1.00 0.00 O ATOM 53 CB SER A 3 36.154 52.870 17.264 1.00 0.00 C ATOM 0 H SER A 3 35.908 55.620 18.053 1.00 0.00 H new ATOM 0 HA SER A 3 35.899 53.920 19.018 1.00 0.00 H new ATOM 58 N GLN A 4 37.889 53.705 20.465 1.00 0.00 N ATOM 59 CA GLN A 4 38.808 53.281 21.489 1.00 0.00 C ATOM 60 C GLN A 4 40.233 53.622 21.210 1.00 0.00 C ATOM 61 O GLN A 4 41.149 52.984 21.734 1.00 0.00 O ATOM 62 CB GLN A 4 38.734 51.788 21.844 1.00 0.00 C ATOM 63 CG GLN A 4 37.340 51.269 22.223 1.00 0.00 C ATOM 64 CD GLN A 4 36.881 51.918 23.532 1.00 0.00 C ATOM 65 OE1 GLN A 4 37.594 52.510 24.334 1.00 0.00 O ATOM 66 NE2 GLN A 4 35.530 51.874 23.717 1.00 0.00 N ATOM 0 H GLN A 4 37.327 54.503 20.761 1.00 0.00 H new ATOM 0 HA GLN A 4 38.462 53.858 22.347 1.00 0.00 H new ATOM 0 HB2 GLN A 4 39.099 51.211 20.994 1.00 0.00 H new ATOM 0 HB3 GLN A 4 39.413 51.595 22.675 1.00 0.00 H new ATOM 0 HG2 GLN A 4 36.630 51.493 21.427 1.00 0.00 H new ATOM 0 HG3 GLN A 4 37.363 50.185 22.333 1.00 0.00 H new ATOM 0 HE21 GLN A 4 34.939 51.380 23.048 1.00 0.00 H new ATOM 0 HE22 GLN A 4 35.111 52.335 24.525 1.00 0.00 H new HETATM 75 N DHA A 5 40.452 54.498 20.216 1.00 0.00 N HETATM 76 CA DHA A 5 41.672 54.590 19.611 1.00 0.00 C HETATM 77 CB DHA A 5 42.748 55.274 20.408 1.00 0.00 C HETATM 78 C DHA A 5 41.909 54.209 18.201 1.00 0.00 C HETATM 79 O DHA A 5 42.938 54.513 17.580 1.00 0.00 O HETATM 0 HB2 DHA A 5 43.749 55.385 19.990 1.00 0.00 H new HETATM 0 HB1 DHA A 5 42.527 55.659 21.404 1.00 0.00 H new ATOM 83 N PHE A 6 40.965 53.423 17.650 1.00 0.00 N ATOM 84 CA PHE A 6 40.892 52.901 16.329 1.00 0.00 C ATOM 85 C PHE A 6 39.510 52.632 15.824 1.00 0.00 C ATOM 86 O PHE A 6 39.024 51.499 15.745 1.00 0.00 O ATOM 87 CB PHE A 6 41.762 51.649 16.097 1.00 0.00 C ATOM 88 CG PHE A 6 41.962 50.901 17.365 1.00 0.00 C ATOM 89 CD1 PHE A 6 40.928 50.149 17.877 1.00 0.00 C ATOM 90 CD2 PHE A 6 43.054 51.182 18.144 1.00 0.00 C ATOM 91 CE1 PHE A 6 40.914 49.903 19.233 1.00 0.00 C ATOM 92 CE2 PHE A 6 43.112 50.779 19.458 1.00 0.00 C ATOM 93 CZ PHE A 6 41.951 50.310 20.032 1.00 0.00 C ATOM 0 H PHE A 6 40.162 53.123 18.203 1.00 0.00 H new ATOM 0 HA PHE A 6 41.300 53.727 15.746 1.00 0.00 H new ATOM 0 HB2 PHE A 6 41.287 51.002 15.360 1.00 0.00 H new ATOM 0 HB3 PHE A 6 42.728 51.943 15.687 1.00 0.00 H new ATOM 0 HD1 PHE A 6 40.150 49.763 17.234 1.00 0.00 H new ATOM 0 HD2 PHE A 6 43.883 51.729 17.719 1.00 0.00 H new ATOM 0 HE1 PHE A 6 40.075 49.383 19.672 1.00 0.00 H new ATOM 0 HE2 PHE A 6 44.034 50.828 20.019 1.00 0.00 H new ATOM 0 HZ PHE A 6 41.858 50.263 21.107 1.00 0.00 H new ATOM 103 N CYS A 7 38.736 53.653 15.426 1.00 0.00 N ATOM 104 CA CYS A 7 37.590 53.369 14.621 1.00 0.00 C ATOM 105 C CYS A 7 38.039 53.490 13.205 1.00 0.00 C ATOM 106 O CYS A 7 37.770 52.631 12.367 1.00 0.00 O ATOM 107 CB CYS A 7 36.419 54.330 14.874 1.00 0.00 C ATOM 108 SG CYS A 7 35.152 53.732 16.024 1.00 0.00 S ATOM 0 H CYS A 7 38.891 54.636 15.648 1.00 0.00 H new ATOM 0 HA CYS A 7 37.216 52.375 14.865 1.00 0.00 H new ATOM 0 HB2 CYS A 7 36.819 55.269 15.258 1.00 0.00 H new ATOM 0 HB3 CYS A 7 35.942 54.553 13.920 1.00 0.00 H new ATOM 113 N THR A 8 38.929 54.486 13.077 1.00 0.00 N ATOM 114 CA THR A 8 39.942 54.553 12.076 1.00 0.00 C ATOM 115 C THR A 8 41.007 55.054 12.986 1.00 0.00 C ATOM 116 O THR A 8 40.655 55.764 13.928 1.00 0.00 O ATOM 117 CB THR A 8 39.671 55.427 10.889 1.00 0.00 C ATOM 118 CG2 THR A 8 39.266 54.461 9.766 1.00 0.00 C ATOM 0 H THR A 8 38.942 55.288 13.707 1.00 0.00 H new ATOM 0 HA THR A 8 40.127 53.631 11.525 1.00 0.00 H new ATOM 0 HG21 THR A 8 39.051 55.027 8.860 1.00 0.00 H new ATOM 0 HG22 THR A 8 40.082 53.764 9.574 1.00 0.00 H new ATOM 0 HG23 THR A 8 38.378 53.905 10.067 1.00 0.00 H new ATOM 125 N PRO A 9 42.238 54.655 12.873 1.00 0.00 N ATOM 126 CA PRO A 9 43.254 55.049 13.803 1.00 0.00 C ATOM 127 C PRO A 9 43.663 56.486 13.781 1.00 0.00 C ATOM 128 O PRO A 9 44.193 57.031 14.746 1.00 0.00 O ATOM 129 CB PRO A 9 44.410 54.103 13.471 1.00 0.00 C ATOM 130 CG PRO A 9 44.252 53.787 11.974 1.00 0.00 C ATOM 131 CD PRO A 9 42.723 53.701 11.891 1.00 0.00 C ATOM 0 HA PRO A 9 42.883 54.970 14.825 1.00 0.00 H new ATOM 0 HB2 PRO A 9 45.373 54.570 13.676 1.00 0.00 H new ATOM 0 HB3 PRO A 9 44.362 53.195 14.073 1.00 0.00 H new ATOM 0 HG2 PRO A 9 44.662 54.569 11.336 1.00 0.00 H new ATOM 0 HG3 PRO A 9 44.740 52.855 11.689 1.00 0.00 H new ATOM 0 HD2 PRO A 9 42.368 53.949 10.891 1.00 0.00 H new ATOM 0 HD3 PRO A 9 42.372 52.693 12.113 1.00 0.00 H new ATOM 139 N GLY A 10 43.483 57.207 12.661 1.00 0.00 N ATOM 140 CA GLY A 10 43.628 58.624 12.528 1.00 0.00 C ATOM 141 C GLY A 10 42.383 59.169 11.916 1.00 0.00 C ATOM 142 O GLY A 10 42.456 59.948 10.979 1.00 0.00 O ATOM 0 H GLY A 10 43.216 56.765 11.781 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.803 59.080 13.502 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.491 58.860 11.906 1.00 0.00 H new ATOM 146 N CYS A 11 41.219 58.674 12.369 1.00 0.00 N ATOM 147 CA CYS A 11 40.015 58.688 11.581 1.00 0.00 C ATOM 148 C CYS A 11 39.431 59.936 11.007 1.00 0.00 C ATOM 149 O CYS A 11 39.017 59.988 9.857 1.00 0.00 O ATOM 150 CB CYS A 11 38.830 57.899 12.143 1.00 0.00 C ATOM 151 SG CYS A 11 38.289 56.606 10.997 1.00 0.00 S ATOM 0 H CYS A 11 41.106 58.257 13.293 1.00 0.00 H new ATOM 0 HA CYS A 11 40.529 58.202 10.752 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.110 57.448 13.095 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.002 58.578 12.344 1.00 0.00 H new ATOM 156 N VAL A 12 39.254 61.057 11.730 1.00 0.00 N ATOM 157 CA VAL A 12 40.011 61.533 12.845 1.00 0.00 C ATOM 158 C VAL A 12 39.578 60.903 14.118 1.00 0.00 C ATOM 159 O VAL A 12 38.421 60.603 14.407 1.00 0.00 O ATOM 160 CB VAL A 12 40.069 63.024 12.903 1.00 0.00 C ATOM 161 CG1 VAL A 12 40.680 63.627 11.615 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.704 63.695 13.119 1.00 0.00 C ATOM 0 H VAL A 12 38.494 61.699 11.504 1.00 0.00 H new ATOM 0 HA VAL A 12 41.042 61.215 12.692 1.00 0.00 H new ATOM 0 HB VAL A 12 40.700 63.228 13.768 1.00 0.00 H new ATOM 0 HG11 VAL A 12 40.704 64.714 11.698 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.694 63.251 11.483 1.00 0.00 H new ATOM 0 HG13 VAL A 12 40.072 63.342 10.756 1.00 0.00 H new ATOM 0 HG21 VAL A 12 38.831 64.777 13.149 1.00 0.00 H new ATOM 0 HG22 VAL A 12 38.035 63.431 12.300 1.00 0.00 H new ATOM 0 HG23 VAL A 12 38.276 63.353 14.061 1.00 0.00 H new ATOM 172 N THR A 13 40.584 60.666 14.992 1.00 0.00 N ATOM 173 CA THR A 13 40.360 60.322 16.361 1.00 0.00 C ATOM 174 C THR A 13 40.475 61.591 17.138 1.00 0.00 C ATOM 175 O THR A 13 40.581 61.529 18.362 1.00 0.00 O ATOM 176 CB THR A 13 41.235 59.292 17.002 1.00 0.00 C ATOM 177 CG2 THR A 13 41.183 57.976 16.197 1.00 0.00 C ATOM 0 H THR A 13 41.570 60.716 14.737 1.00 0.00 H new ATOM 0 HA THR A 13 39.382 59.841 16.371 1.00 0.00 H new ATOM 0 HG21 THR A 13 41.824 57.233 16.672 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.158 57.607 16.169 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.531 58.158 15.180 1.00 0.00 H new ATOM 184 N GLY A 14 40.376 62.742 16.461 1.00 0.00 N ATOM 185 CA GLY A 14 40.256 64.043 17.037 1.00 0.00 C ATOM 186 C GLY A 14 41.568 64.448 17.623 1.00 0.00 C ATOM 187 O GLY A 14 41.686 65.522 18.201 1.00 0.00 O ATOM 0 H GLY A 14 40.380 62.767 15.441 1.00 0.00 H new ATOM 0 HA2 GLY A 14 39.947 64.762 16.278 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.486 64.042 17.808 1.00 0.00 H new ATOM 191 N VAL A 15 42.642 63.634 17.484 1.00 0.00 N ATOM 192 CA VAL A 15 44.002 63.973 17.763 1.00 0.00 C ATOM 193 C VAL A 15 44.551 64.983 16.808 1.00 0.00 C ATOM 194 O VAL A 15 45.349 65.778 17.290 1.00 0.00 O ATOM 195 CB VAL A 15 44.916 62.797 17.842 1.00 0.00 C ATOM 196 CG1 VAL A 15 46.377 63.018 17.435 1.00 0.00 C ATOM 197 CG2 VAL A 15 44.785 62.160 19.241 1.00 0.00 C ATOM 0 H VAL A 15 42.545 62.674 17.153 1.00 0.00 H new ATOM 0 HA VAL A 15 43.966 64.418 18.757 1.00 0.00 H new ATOM 0 HB VAL A 15 44.579 62.111 17.065 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.929 62.084 17.540 1.00 0.00 H new ATOM 0 HG12 VAL A 15 46.419 63.351 16.398 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.823 63.777 18.078 1.00 0.00 H new ATOM 0 HG21 VAL A 15 45.449 61.298 19.312 1.00 0.00 H new ATOM 0 HG22 VAL A 15 45.058 62.892 20.001 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.755 61.839 19.400 1.00 0.00 H new ATOM 207 N LEU A 16 44.288 65.066 15.487 1.00 0.00 N ATOM 208 CA LEU A 16 43.337 64.503 14.574 1.00 0.00 C ATOM 209 C LEU A 16 43.708 63.107 14.215 1.00 0.00 C ATOM 210 O LEU A 16 42.854 62.224 14.145 1.00 0.00 O ATOM 211 CB LEU A 16 43.311 65.491 13.393 1.00 0.00 C ATOM 212 CG LEU A 16 42.295 66.639 13.582 1.00 0.00 C ATOM 213 CD1 LEU A 16 42.259 67.342 14.949 1.00 0.00 C ATOM 214 CD2 LEU A 16 42.513 67.738 12.536 1.00 0.00 C ATOM 0 H LEU A 16 44.898 65.679 14.946 1.00 0.00 H new ATOM 0 HA LEU A 16 42.335 64.395 14.989 1.00 0.00 H new ATOM 0 HB2 LEU A 16 44.307 65.914 13.260 1.00 0.00 H new ATOM 0 HB3 LEU A 16 43.070 64.948 12.479 1.00 0.00 H new ATOM 0 HG LEU A 16 41.346 66.112 13.479 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.500 68.124 14.936 1.00 0.00 H new ATOM 0 HD12 LEU A 16 42.018 66.616 15.725 1.00 0.00 H new ATOM 0 HD13 LEU A 16 43.233 67.785 15.156 1.00 0.00 H new ATOM 0 HD21 LEU A 16 41.786 68.535 12.689 1.00 0.00 H new ATOM 0 HD22 LEU A 16 43.521 68.141 12.637 1.00 0.00 H new ATOM 0 HD23 LEU A 16 42.388 67.320 11.537 1.00 0.00 H new ATOM 226 N GLN A 17 45.000 62.901 13.884 1.00 0.00 N ATOM 227 CA GLN A 17 45.543 61.758 13.221 1.00 0.00 C ATOM 228 C GLN A 17 46.692 61.159 13.948 1.00 0.00 C ATOM 229 O GLN A 17 47.382 61.992 14.541 1.00 0.00 O ATOM 230 CB GLN A 17 45.776 62.086 11.730 1.00 0.00 C ATOM 231 CG GLN A 17 46.914 63.071 11.451 1.00 0.00 C ATOM 232 CD GLN A 17 47.176 63.284 9.973 1.00 0.00 C ATOM 233 OE1 GLN A 17 46.500 64.139 9.400 1.00 0.00 O ATOM 234 NE2 GLN A 17 47.945 62.400 9.283 1.00 0.00 N ATOM 0 H GLN A 17 45.718 63.593 14.100 1.00 0.00 H new ATOM 0 HA GLN A 17 44.817 60.945 13.237 1.00 0.00 H new ATOM 0 HB2 GLN A 17 45.982 61.157 11.198 1.00 0.00 H new ATOM 0 HB3 GLN A 17 44.854 62.494 11.315 1.00 0.00 H new ATOM 0 HG2 GLN A 17 46.676 64.030 11.912 1.00 0.00 H new ATOM 0 HG3 GLN A 17 47.825 62.706 11.925 1.00 0.00 H new ATOM 0 HE21 GLN A 17 48.495 61.702 9.784 1.00 0.00 H new ATOM 0 HE22 GLN A 17 47.972 62.435 8.264 1.00 0.00 H new HETATM 243 N MDH A 18 46.801 59.824 14.125 1.00 0.00 N HETATM 244 CA MDH A 18 47.625 59.311 15.092 1.00 0.00 C HETATM 245 C MDH A 18 47.111 59.179 16.473 1.00 0.00 C HETATM 246 O MDH A 18 47.792 59.516 17.447 1.00 0.00 O HETATM 247 CB MDH A 18 48.568 58.198 14.710 1.00 0.00 C HETATM 248 CG MDH A 18 48.301 57.423 13.444 1.00 0.00 C HETATM 0 HG3 MDH A 18 47.323 56.945 13.509 1.00 0.00 H new HETATM 0 HG2 MDH A 18 48.317 58.102 12.592 1.00 0.00 H new HETATM 0 HG1 MDH A 18 49.069 56.661 13.315 1.00 0.00 H new HETATM 0 HB MDH A 18 49.427 57.958 15.337 1.00 0.00 H new ATOM 254 N CYS A 19 45.872 58.709 16.712 1.00 0.00 N ATOM 255 CA CYS A 19 45.258 58.570 17.989 1.00 0.00 C ATOM 256 C CYS A 19 45.783 57.393 18.732 1.00 0.00 C ATOM 257 O CYS A 19 45.647 57.256 19.941 1.00 0.00 O ATOM 258 CB CYS A 19 43.741 58.437 17.752 1.00 0.00 C ATOM 259 SG CYS A 19 42.964 59.865 16.939 1.00 0.00 S ATOM 0 H CYS A 19 45.260 58.406 15.954 1.00 0.00 H new ATOM 0 HA CYS A 19 45.482 59.441 18.605 1.00 0.00 H new ATOM 0 HB2 CYS A 19 43.559 57.549 17.146 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.251 58.273 18.712 1.00 0.00 H new ATOM 264 N PHE A 20 46.413 56.370 18.117 1.00 0.00 N ATOM 265 CA PHE A 20 46.956 55.196 18.707 1.00 0.00 C ATOM 266 C PHE A 20 48.308 54.859 18.165 1.00 0.00 C ATOM 267 O PHE A 20 48.675 55.488 17.178 1.00 0.00 O ATOM 268 CB PHE A 20 46.059 53.943 18.696 1.00 0.00 C ATOM 269 CG PHE A 20 46.412 52.819 19.614 1.00 0.00 C ATOM 270 CD1 PHE A 20 46.543 52.991 20.967 1.00 0.00 C ATOM 271 CD2 PHE A 20 46.581 51.561 19.087 1.00 0.00 C ATOM 272 CE1 PHE A 20 46.898 51.949 21.799 1.00 0.00 C ATOM 273 CE2 PHE A 20 46.879 50.524 19.943 1.00 0.00 C ATOM 274 CZ PHE A 20 47.027 50.674 21.303 1.00 0.00 C ATOM 0 H PHE A 20 46.550 56.376 17.106 1.00 0.00 H new ATOM 0 HA PHE A 20 47.036 55.480 19.756 1.00 0.00 H new ATOM 0 HB2 PHE A 20 45.042 54.258 18.930 1.00 0.00 H new ATOM 0 HB3 PHE A 20 46.045 53.551 17.679 1.00 0.00 H new ATOM 0 HD1 PHE A 20 46.364 53.967 21.393 1.00 0.00 H new ATOM 0 HD2 PHE A 20 46.482 51.389 18.025 1.00 0.00 H new ATOM 0 HE1 PHE A 20 47.076 52.137 22.848 1.00 0.00 H new ATOM 0 HE2 PHE A 20 47.004 49.537 19.523 1.00 0.00 H new ATOM 0 HZ PHE A 20 47.234 49.833 21.948 1.00 0.00 H new ATOM 284 N ILE A 21 49.128 53.986 18.797 1.00 0.00 N ATOM 285 CA ILE A 21 50.396 53.608 18.259 1.00 0.00 C ATOM 286 C ILE A 21 50.706 52.177 18.546 1.00 0.00 C ATOM 287 O ILE A 21 50.003 51.561 19.349 1.00 0.00 O ATOM 288 CB ILE A 21 51.489 54.418 18.869 1.00 0.00 C ATOM 289 CG1 ILE A 21 51.301 54.709 20.372 1.00 0.00 C ATOM 290 CG2 ILE A 21 51.789 55.662 18.024 1.00 0.00 C ATOM 291 CD1 ILE A 21 52.571 55.268 20.998 1.00 0.00 C ATOM 0 H ILE A 21 48.904 53.543 19.688 1.00 0.00 H new ATOM 0 HA ILE A 21 50.338 53.774 17.183 1.00 0.00 H new ATOM 0 HB ILE A 21 52.385 53.798 18.850 1.00 0.00 H new ATOM 0 HG12 ILE A 21 50.485 55.419 20.506 1.00 0.00 H new ATOM 0 HG13 ILE A 21 51.014 53.793 20.887 1.00 0.00 H new ATOM 0 HG21 ILE A 21 52.590 56.235 18.491 1.00 0.00 H new ATOM 0 HG22 ILE A 21 52.097 55.357 17.024 1.00 0.00 H new ATOM 0 HG23 ILE A 21 50.894 56.280 17.955 1.00 0.00 H new ATOM 0 HD11 ILE A 21 52.400 55.461 22.057 1.00 0.00 H new ATOM 0 HD12 ILE A 21 53.380 54.546 20.886 1.00 0.00 H new ATOM 0 HD13 ILE A 21 52.843 56.198 20.499 1.00 0.00 H new ATOM 303 N GLN A 22 51.731 51.566 17.927 1.00 0.00 N ATOM 304 CA GLN A 22 52.239 51.778 16.611 1.00 0.00 C ATOM 305 C GLN A 22 51.413 51.228 15.499 1.00 0.00 C ATOM 306 O GLN A 22 51.488 51.701 14.358 1.00 0.00 O ATOM 307 CB GLN A 22 53.641 51.152 16.424 1.00 0.00 C ATOM 308 CG GLN A 22 54.425 51.623 15.197 1.00 0.00 C ATOM 309 CD GLN A 22 55.888 51.222 15.336 1.00 0.00 C ATOM 310 OE1 GLN A 22 56.362 50.567 16.265 1.00 0.00 O ATOM 311 NE2 GLN A 22 56.741 51.795 14.449 1.00 0.00 N ATOM 0 H GLN A 22 52.261 50.840 18.409 1.00 0.00 H new ATOM 0 HA GLN A 22 52.244 52.866 16.545 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.234 51.364 17.314 1.00 0.00 H new ATOM 0 HB3 GLN A 22 53.529 50.069 16.366 1.00 0.00 H new ATOM 0 HG2 GLN A 22 54.002 51.184 14.293 1.00 0.00 H new ATOM 0 HG3 GLN A 22 54.343 52.705 15.095 1.00 0.00 H new ATOM 0 HE21 GLN A 22 56.375 52.343 13.670 1.00 0.00 H new ATOM 0 HE22 GLN A 22 57.748 51.678 14.561 1.00 0.00 H new ATOM 320 N THR A 23 50.461 50.342 15.828 1.00 0.00 N ATOM 321 CA THR A 23 49.593 49.753 14.857 1.00 0.00 C ATOM 322 C THR A 23 48.386 50.584 14.586 1.00 0.00 C ATOM 323 O THR A 23 47.413 50.165 13.963 1.00 0.00 O ATOM 324 CB THR A 23 49.265 48.337 15.216 1.00 0.00 C ATOM 325 CG2 THR A 23 48.319 48.096 16.395 1.00 0.00 C ATOM 0 H THR A 23 50.289 50.028 16.783 1.00 0.00 H new ATOM 0 HA THR A 23 50.134 49.722 13.911 1.00 0.00 H new ATOM 0 HG21 THR A 23 48.176 47.024 16.534 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.749 48.525 17.300 1.00 0.00 H new ATOM 0 HG23 THR A 23 47.357 48.567 16.192 1.00 0.00 H new ATOM 332 N ALA A 24 48.436 51.886 14.908 1.00 0.00 N ATOM 333 CA ALA A 24 47.810 52.856 14.064 1.00 0.00 C ATOM 334 C ALA A 24 48.424 52.857 12.711 1.00 0.00 C ATOM 335 O ALA A 24 47.707 53.056 11.731 1.00 0.00 O ATOM 336 CB ALA A 24 47.969 54.246 14.732 1.00 0.00 C ATOM 0 H ALA A 24 48.899 52.264 15.735 1.00 0.00 H new ATOM 0 HA ALA A 24 46.754 52.614 13.942 1.00 0.00 H new ATOM 0 HB1 ALA A 24 47.499 55.006 14.107 1.00 0.00 H new ATOM 0 HB2 ALA A 24 47.491 54.236 15.712 1.00 0.00 H new ATOM 0 HB3 ALA A 24 49.028 54.475 14.847 1.00 0.00 H new ATOM 342 N THR A 25 49.687 52.469 12.484 1.00 0.00 N ATOM 343 CA THR A 25 50.017 51.728 11.313 1.00 0.00 C ATOM 344 C THR A 25 50.757 50.463 11.593 1.00 0.00 C ATOM 345 O THR A 25 51.959 50.409 11.807 1.00 0.00 O ATOM 346 CB THR A 25 50.832 52.451 10.275 1.00 0.00 C ATOM 347 CG2 THR A 25 50.311 53.891 10.105 1.00 0.00 C ATOM 0 H THR A 25 50.473 52.666 13.104 1.00 0.00 H new ATOM 0 HA THR A 25 49.019 51.539 10.917 1.00 0.00 H new ATOM 0 HG21 THR A 25 50.907 54.407 9.352 1.00 0.00 H new ATOM 0 HG22 THR A 25 49.268 53.866 9.788 1.00 0.00 H new ATOM 0 HG23 THR A 25 50.389 54.421 11.055 1.00 0.00 H new ATOM 354 N CYS A 26 49.964 49.372 11.539 1.00 0.00 N ATOM 355 CA CYS A 26 50.344 47.994 11.522 1.00 0.00 C ATOM 356 C CYS A 26 49.376 47.589 10.457 1.00 0.00 C ATOM 357 O CYS A 26 48.264 48.112 10.386 1.00 0.00 O ATOM 358 CB CYS A 26 50.185 47.242 12.848 1.00 0.00 C ATOM 359 SG CYS A 26 48.621 47.489 13.745 1.00 0.00 S ATOM 0 H CYS A 26 48.950 49.473 11.504 1.00 0.00 H new ATOM 0 HA CYS A 26 51.400 47.784 11.351 1.00 0.00 H new ATOM 0 HB2 CYS A 26 50.299 46.176 12.651 1.00 0.00 H new ATOM 0 HB3 CYS A 26 51.004 47.534 13.505 1.00 0.00 H new ATOM 364 N ASN A 27 49.888 46.709 9.576 1.00 0.00 N ATOM 365 CA ASN A 27 49.584 46.647 8.182 1.00 0.00 C ATOM 366 C ASN A 27 50.483 47.612 7.479 1.00 0.00 C ATOM 367 O ASN A 27 50.869 47.398 6.325 1.00 0.00 O ATOM 368 CB ASN A 27 48.092 46.806 7.875 1.00 0.00 C ATOM 369 CG ASN A 27 47.706 46.340 6.480 1.00 0.00 C ATOM 370 OD1 ASN A 27 48.043 45.220 6.105 1.00 0.00 O ATOM 371 ND2 ASN A 27 46.966 47.247 5.793 1.00 0.00 N ATOM 0 H ASN A 27 50.559 45.995 9.859 1.00 0.00 H new ATOM 0 HA ASN A 27 49.785 45.647 7.797 1.00 0.00 H new ATOM 0 HB2 ASN A 27 47.516 46.243 8.610 1.00 0.00 H new ATOM 0 HB3 ASN A 27 47.816 47.854 7.989 1.00 0.00 H new ATOM 0 HD21 ASN A 27 46.627 47.025 4.857 1.00 0.00 H new ATOM 0 HD22 ASN A 27 46.749 48.151 6.213 1.00 0.00 H new ATOM 378 N CYS A 28 50.873 48.716 8.127 1.00 0.00 N ATOM 379 CA CYS A 28 52.063 49.445 7.833 1.00 0.00 C ATOM 380 C CYS A 28 53.292 48.697 8.246 1.00 0.00 C ATOM 381 O CYS A 28 54.382 48.861 7.685 1.00 0.00 O ATOM 382 CB CYS A 28 52.192 50.795 8.552 1.00 0.00 C ATOM 383 SG CYS A 28 50.686 51.809 8.583 1.00 0.00 S ATOM 0 H CYS A 28 50.335 49.121 8.893 1.00 0.00 H new ATOM 0 HA CYS A 28 51.983 49.594 6.756 1.00 0.00 H new ATOM 0 HB2 CYS A 28 52.507 50.612 9.579 1.00 0.00 H new ATOM 0 HB3 CYS A 28 52.986 51.368 8.073 1.00 0.00 H new ATOM 388 N HIS A 29 53.095 47.897 9.303 1.00 0.00 N ATOM 389 CA HIS A 29 54.137 47.426 10.164 1.00 0.00 C ATOM 390 C HIS A 29 53.696 46.277 11.015 1.00 0.00 C ATOM 391 O HIS A 29 52.524 45.910 10.971 1.00 0.00 O ATOM 392 CB HIS A 29 54.804 48.493 11.030 1.00 0.00 C ATOM 393 CG HIS A 29 56.107 48.102 11.664 1.00 0.00 C ATOM 394 ND1 HIS A 29 57.018 47.313 10.986 1.00 0.00 N ATOM 395 CD2 HIS A 29 56.533 48.265 12.942 1.00 0.00 C ATOM 396 CE1 HIS A 29 57.993 47.071 11.843 1.00 0.00 C ATOM 397 NE2 HIS A 29 57.712 47.562 13.071 1.00 0.00 N ATOM 0 H HIS A 29 52.170 47.562 9.573 1.00 0.00 H new ATOM 0 HA HIS A 29 54.903 47.087 9.466 1.00 0.00 H new ATOM 0 HB2 HIS A 29 54.972 49.378 10.417 1.00 0.00 H new ATOM 0 HB3 HIS A 29 54.109 48.779 11.820 1.00 0.00 H new ATOM 0 HD2 HIS A 29 56.041 48.838 13.714 1.00 0.00 H new ATOM 0 HE1 HIS A 29 58.903 46.545 11.594 1.00 0.00 H new ATOM 0 HE2 HIS A 29 58.261 47.437 13.921 1.00 0.00 H new ATOM 405 N ILE A 30 54.641 45.717 11.800 1.00 0.00 N ATOM 406 CA ILE A 30 54.378 44.775 12.835 1.00 0.00 C ATOM 407 C ILE A 30 53.496 45.346 13.893 1.00 0.00 C ATOM 408 O ILE A 30 53.683 46.446 14.406 1.00 0.00 O ATOM 409 CB ILE A 30 55.638 44.199 13.415 1.00 0.00 C ATOM 410 CG1 ILE A 30 56.560 43.676 12.296 1.00 0.00 C ATOM 411 CG2 ILE A 30 55.390 43.055 14.400 1.00 0.00 C ATOM 412 CD1 ILE A 30 55.912 42.575 11.457 1.00 0.00 C ATOM 0 H ILE A 30 55.633 45.936 11.703 1.00 0.00 H new ATOM 0 HA ILE A 30 53.838 43.948 12.374 1.00 0.00 H new ATOM 0 HB ILE A 30 56.107 45.018 13.960 1.00 0.00 H new ATOM 0 HG12 ILE A 30 56.839 44.505 11.645 1.00 0.00 H new ATOM 0 HG13 ILE A 30 57.480 43.294 12.739 1.00 0.00 H new ATOM 0 HG21 ILE A 30 56.344 42.688 14.779 1.00 0.00 H new ATOM 0 HG22 ILE A 30 54.784 43.415 15.231 1.00 0.00 H new ATOM 0 HG23 ILE A 30 54.865 42.245 13.893 1.00 0.00 H new ATOM 0 HD11 ILE A 30 56.609 42.247 10.686 1.00 0.00 H new ATOM 0 HD12 ILE A 30 55.657 41.731 12.098 1.00 0.00 H new ATOM 0 HD13 ILE A 30 55.007 42.960 10.988 1.00 0.00 H new HETATM 424 N DHA A 31 52.454 44.598 14.295 1.00 0.00 N HETATM 425 CA DHA A 31 51.553 44.730 15.315 1.00 0.00 C HETATM 426 CB DHA A 31 50.230 44.076 15.011 1.00 0.00 C HETATM 427 C DHA A 31 51.733 45.136 16.724 1.00 0.00 C HETATM 428 O DHA A 31 51.300 44.418 17.621 1.00 0.00 O HETATM 0 HB2 DHA A 31 49.424 44.110 15.744 1.00 0.00 H new HETATM 0 HB1 DHA A 31 50.079 43.569 14.058 1.00 0.00 H new HETATM 0 H DHA A 31 52.193 44.097 13.445 1.00 0.00 H new ATOM 432 N LYS A 32 52.511 46.202 16.998 1.00 0.00 N ATOM 433 CA LYS A 32 52.974 46.613 18.284 1.00 0.00 C ATOM 434 C LYS A 32 52.960 48.129 18.419 1.00 0.00 C ATOM 435 O LYS A 32 51.905 48.687 18.014 1.00 0.00 O ATOM 436 CB LYS A 32 54.301 45.880 18.530 1.00 0.00 C ATOM 437 CG LYS A 32 55.268 45.756 17.344 1.00 0.00 C ATOM 438 CD LYS A 32 55.792 47.040 16.714 1.00 0.00 C ATOM 439 CE LYS A 32 56.918 47.782 17.440 1.00 0.00 C ATOM 440 NZ LYS A 32 56.454 48.454 18.669 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 53.871 48.809 18.948 1.00 0.00 O ATOM 0 H LYS A 32 52.840 46.822 16.258 1.00 0.00 H new ATOM 0 HA LYS A 32 52.311 46.324 19.099 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.823 46.391 19.339 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.071 44.875 18.884 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.127 45.170 17.672 1.00 0.00 H new ATOM 0 HG3 LYS A 32 54.769 45.181 16.564 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.141 46.802 15.709 1.00 0.00 H new ATOM 0 HD3 LYS A 32 54.953 47.727 16.606 1.00 0.00 H new ATOM 0 HE2 LYS A 32 57.709 47.076 17.693 1.00 0.00 H new ATOM 0 HE3 LYS A 32 57.353 48.522 16.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 56.747 49.452 18.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 55.417 48.399 18.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 56.870 47.986 19.499 1.00 0.00 H new TER 455 LYS A 32