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+ -142:sc= 0.397 (180deg=0.0284) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.646 K(o=-0.65,f=-4.8!) 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=-1.8) USER MOD Single : A 27 ASN : amide:sc= -0.0242 X(o=-0.024,f=-0.23) USER MOD Single : A 29 HIS : no HD1:sc= -2.37 X(o=-2.4,f=-2.4) USER MOD Single : A 32 LYS NZ :NH3+ -155:sc= 0.803 (180deg=-0.141) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 35.664 59.800 15.011 1.00 0.00 N ATOM 2 CA TRP A 1 35.442 58.783 16.073 1.00 0.00 C ATOM 3 C TRP A 1 36.678 57.999 16.341 1.00 0.00 C ATOM 4 O TRP A 1 37.340 57.588 15.399 1.00 0.00 O ATOM 5 CB TRP A 1 34.360 57.819 15.559 1.00 0.00 C ATOM 6 CG TRP A 1 32.988 58.429 15.404 1.00 0.00 C ATOM 7 CD1 TRP A 1 32.263 58.639 14.266 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.186 58.938 16.494 1.00 0.00 C ATOM 9 NE1 TRP A 1 30.985 59.028 14.559 1.00 0.00 N ATOM 10 CE2 TRP A 1 30.949 59.242 15.923 1.00 0.00 C ATOM 11 CE3 TRP A 1 32.436 59.010 17.831 1.00 0.00 C ATOM 12 CZ2 TRP A 1 29.913 59.645 16.729 1.00 0.00 C ATOM 13 CZ3 TRP A 1 31.406 59.504 18.595 1.00 0.00 C ATOM 14 CH2 TRP A 1 30.180 59.829 18.059 1.00 0.00 C ATOM 0 H1 TRP A 1 35.146 60.670 15.249 1.00 0.00 H new ATOM 0 H2 TRP A 1 36.680 60.011 14.939 1.00 0.00 H new ATOM 0 H3 TRP A 1 35.322 59.432 14.101 1.00 0.00 H new ATOM 0 HA TRP A 1 35.148 59.283 16.996 1.00 0.00 H new ATOM 0 HB2 TRP A 1 34.676 57.422 14.594 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.291 56.974 16.245 1.00 0.00 H new ATOM 0 HD1 TRP A 1 32.649 58.514 13.265 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.213 59.138 13.902 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.377 58.701 18.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 28.924 59.811 16.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 31.564 59.642 19.654 1.00 0.00 H new ATOM 0 HH2 TRP A 1 29.413 60.237 18.701 1.00 0.00 H new ATOM 27 N LYS A 2 36.896 57.741 17.648 1.00 0.00 N ATOM 28 CA LYS A 2 38.007 56.920 18.018 1.00 0.00 C ATOM 29 C LYS A 2 38.015 55.465 17.693 1.00 0.00 C ATOM 30 O LYS A 2 39.029 54.910 17.264 1.00 0.00 O ATOM 31 CB LYS A 2 38.330 57.104 19.509 1.00 0.00 C ATOM 32 CG LYS A 2 38.877 58.487 19.862 1.00 0.00 C ATOM 33 CD LYS A 2 39.259 58.711 21.327 1.00 0.00 C ATOM 34 CE LYS A 2 39.586 60.168 21.649 1.00 0.00 C ATOM 35 NZ LYS A 2 40.036 60.189 23.060 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.326 58.087 18.420 1.00 0.00 H new ATOM 0 HA LYS A 2 38.773 57.305 17.345 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.426 56.923 20.091 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.058 56.350 19.808 1.00 0.00 H new ATOM 0 HG2 LYS A 2 39.757 58.674 19.246 1.00 0.00 H new ATOM 0 HG3 LYS A 2 38.130 59.231 19.585 1.00 0.00 H new ATOM 0 HD2 LYS A 2 38.439 58.380 21.964 1.00 0.00 H new ATOM 0 HD3 LYS A 2 40.121 58.090 21.570 1.00 0.00 H new ATOM 0 HE2 LYS A 2 40.364 60.548 20.987 1.00 0.00 H new ATOM 0 HE3 LYS A 2 38.711 60.803 21.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 40.273 61.164 23.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 39.275 59.833 23.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 40.876 59.585 23.165 1.00 0.00 H new ATOM 49 N SER A 3 36.954 54.661 17.902 1.00 0.00 N ATOM 50 CA SER A 3 36.801 53.237 17.853 1.00 0.00 C ATOM 51 C SER A 3 37.934 52.496 18.457 1.00 0.00 C ATOM 52 O SER A 3 38.597 51.735 17.752 1.00 0.00 O ATOM 53 CB SER A 3 36.212 52.651 16.558 1.00 0.00 C ATOM 0 H SER A 3 36.060 55.089 18.145 1.00 0.00 H new ATOM 0 HA SER A 3 35.971 53.045 18.533 1.00 0.00 H new ATOM 58 N GLN A 4 38.139 52.735 19.761 1.00 0.00 N ATOM 59 CA GLN A 4 39.051 52.011 20.601 1.00 0.00 C ATOM 60 C GLN A 4 40.421 52.590 20.452 1.00 0.00 C ATOM 61 O GLN A 4 41.403 51.992 20.905 1.00 0.00 O ATOM 62 CB GLN A 4 39.163 50.498 20.388 1.00 0.00 C ATOM 63 CG GLN A 4 37.975 49.535 20.407 1.00 0.00 C ATOM 64 CD GLN A 4 37.315 49.565 21.775 1.00 0.00 C ATOM 65 OE1 GLN A 4 37.650 50.341 22.669 1.00 0.00 O ATOM 66 NE2 GLN A 4 36.545 48.471 22.020 1.00 0.00 N ATOM 0 H GLN A 4 37.644 53.473 20.261 1.00 0.00 H new ATOM 0 HA GLN A 4 38.623 52.127 21.597 1.00 0.00 H new ATOM 0 HB2 GLN A 4 39.647 50.363 19.421 1.00 0.00 H new ATOM 0 HB3 GLN A 4 39.858 50.136 21.145 1.00 0.00 H new ATOM 0 HG2 GLN A 4 37.255 49.815 19.639 1.00 0.00 H new ATOM 0 HG3 GLN A 4 38.310 48.524 20.176 1.00 0.00 H new ATOM 0 HE21 GLN A 4 36.286 47.848 21.255 1.00 0.00 H new ATOM 0 HE22 GLN A 4 36.227 48.273 22.969 1.00 0.00 H new HETATM 75 N DHA A 5 40.556 53.768 19.834 1.00 0.00 N HETATM 76 CA DHA A 5 41.741 54.307 19.401 1.00 0.00 C HETATM 77 CB DHA A 5 42.294 55.477 20.163 1.00 0.00 C HETATM 78 C DHA A 5 42.147 54.035 18.005 1.00 0.00 C HETATM 79 O DHA A 5 43.075 54.619 17.459 1.00 0.00 O HETATM 0 HB2 DHA A 5 43.233 55.935 19.852 1.00 0.00 H new HETATM 0 HB1 DHA A 5 41.756 55.868 21.027 1.00 0.00 H new ATOM 83 N PHE A 6 41.406 53.111 17.354 1.00 0.00 N ATOM 84 CA PHE A 6 41.691 52.551 16.071 1.00 0.00 C ATOM 85 C PHE A 6 40.553 51.931 15.334 1.00 0.00 C ATOM 86 O PHE A 6 40.254 50.736 15.355 1.00 0.00 O ATOM 87 CB PHE A 6 42.842 51.528 16.117 1.00 0.00 C ATOM 88 CG PHE A 6 42.877 50.718 17.364 1.00 0.00 C ATOM 89 CD1 PHE A 6 42.071 49.622 17.543 1.00 0.00 C ATOM 90 CD2 PHE A 6 43.754 51.021 18.377 1.00 0.00 C ATOM 91 CE1 PHE A 6 41.953 49.012 18.761 1.00 0.00 C ATOM 92 CE2 PHE A 6 43.809 50.317 19.554 1.00 0.00 C ATOM 93 CZ PHE A 6 42.822 49.382 19.756 1.00 0.00 C ATOM 0 H PHE A 6 40.549 52.733 17.758 1.00 0.00 H new ATOM 0 HA PHE A 6 41.970 53.442 15.509 1.00 0.00 H new ATOM 0 HB2 PHE A 6 42.754 50.858 15.262 1.00 0.00 H new ATOM 0 HB3 PHE A 6 43.790 52.056 16.012 1.00 0.00 H new ATOM 0 HD1 PHE A 6 41.517 49.232 16.702 1.00 0.00 H new ATOM 0 HD2 PHE A 6 44.431 51.851 18.241 1.00 0.00 H new ATOM 0 HE1 PHE A 6 41.197 48.260 18.935 1.00 0.00 H new ATOM 0 HE2 PHE A 6 44.587 50.489 20.283 1.00 0.00 H new ATOM 0 HZ PHE A 6 42.728 48.924 20.729 1.00 0.00 H new ATOM 103 N CYS A 7 39.877 52.765 14.523 1.00 0.00 N ATOM 104 CA CYS A 7 38.889 52.203 13.670 1.00 0.00 C ATOM 105 C CYS A 7 38.806 53.178 12.545 1.00 0.00 C ATOM 106 O CYS A 7 38.433 52.795 11.429 1.00 0.00 O ATOM 107 CB CYS A 7 37.540 51.958 14.361 1.00 0.00 C ATOM 108 SG CYS A 7 36.738 53.448 15.014 1.00 0.00 S ATOM 0 H CYS A 7 40.006 53.775 14.460 1.00 0.00 H new ATOM 0 HA CYS A 7 39.158 51.201 13.337 1.00 0.00 H new ATOM 0 HB2 CYS A 7 36.865 51.481 13.650 1.00 0.00 H new ATOM 0 HB3 CYS A 7 37.690 51.254 15.180 1.00 0.00 H new ATOM 113 N THR A 8 39.278 54.404 12.806 1.00 0.00 N ATOM 114 CA THR A 8 40.488 54.872 12.207 1.00 0.00 C ATOM 115 C THR A 8 41.507 55.249 13.231 1.00 0.00 C ATOM 116 O THR A 8 41.037 55.931 14.147 1.00 0.00 O ATOM 117 CB THR A 8 40.285 55.875 11.114 1.00 0.00 C ATOM 118 CG2 THR A 8 40.362 55.209 9.725 1.00 0.00 C ATOM 0 H THR A 8 38.826 55.072 13.430 1.00 0.00 H new ATOM 0 HA THR A 8 40.915 54.024 11.672 1.00 0.00 H new ATOM 0 HG21 THR A 8 40.211 55.962 8.952 1.00 0.00 H new ATOM 0 HG22 THR A 8 41.341 54.748 9.596 1.00 0.00 H new ATOM 0 HG23 THR A 8 39.588 54.446 9.644 1.00 0.00 H new ATOM 125 N PRO A 9 42.773 54.987 13.167 1.00 0.00 N ATOM 126 CA PRO A 9 43.749 55.391 14.140 1.00 0.00 C ATOM 127 C PRO A 9 44.033 56.860 14.142 1.00 0.00 C ATOM 128 O PRO A 9 44.570 57.387 15.121 1.00 0.00 O ATOM 129 CB PRO A 9 44.929 54.449 13.980 1.00 0.00 C ATOM 130 CG PRO A 9 44.780 53.890 12.556 1.00 0.00 C ATOM 131 CD PRO A 9 43.266 53.919 12.308 1.00 0.00 C ATOM 0 HA PRO A 9 43.375 55.287 15.158 1.00 0.00 H new ATOM 0 HB2 PRO A 9 45.876 54.974 14.104 1.00 0.00 H new ATOM 0 HB3 PRO A 9 44.906 53.653 14.724 1.00 0.00 H new ATOM 0 HG2 PRO A 9 45.316 54.500 11.829 1.00 0.00 H new ATOM 0 HG3 PRO A 9 45.179 52.878 12.480 1.00 0.00 H new ATOM 0 HD2 PRO A 9 43.040 54.117 11.260 1.00 0.00 H new ATOM 0 HD3 PRO A 9 42.805 52.964 12.559 1.00 0.00 H new ATOM 139 N GLY A 10 43.692 57.632 13.100 1.00 0.00 N ATOM 140 CA GLY A 10 43.701 59.061 13.062 1.00 0.00 C ATOM 141 C GLY A 10 42.486 59.585 12.363 1.00 0.00 C ATOM 142 O GLY A 10 42.693 60.343 11.411 1.00 0.00 O ATOM 0 H GLY A 10 43.386 57.227 12.215 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.740 59.455 14.077 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.598 59.409 12.550 1.00 0.00 H new ATOM 146 N CYS A 11 41.307 59.050 12.727 1.00 0.00 N ATOM 147 CA CYS A 11 40.129 58.975 11.921 1.00 0.00 C ATOM 148 C CYS A 11 39.450 60.165 11.367 1.00 0.00 C ATOM 149 O CYS A 11 39.020 60.149 10.206 1.00 0.00 O ATOM 150 CB CYS A 11 39.103 57.971 12.463 1.00 0.00 C ATOM 151 SG CYS A 11 38.696 56.740 11.192 1.00 0.00 S ATOM 0 H CYS A 11 41.169 58.641 13.651 1.00 0.00 H new ATOM 0 HA CYS A 11 40.636 58.636 11.017 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.503 57.473 13.347 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.199 58.496 12.774 1.00 0.00 H new ATOM 156 N VAL A 12 39.179 61.238 12.129 1.00 0.00 N ATOM 157 CA VAL A 12 39.933 61.789 13.209 1.00 0.00 C ATOM 158 C VAL A 12 39.674 61.086 14.505 1.00 0.00 C ATOM 159 O VAL A 12 38.693 60.422 14.834 1.00 0.00 O ATOM 160 CB VAL A 12 39.828 63.274 13.406 1.00 0.00 C ATOM 161 CG1 VAL A 12 39.980 64.082 12.109 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.474 63.674 14.021 1.00 0.00 C ATOM 0 H VAL A 12 38.331 61.780 11.965 1.00 0.00 H new ATOM 0 HA VAL A 12 40.960 61.611 12.889 1.00 0.00 H new ATOM 0 HB VAL A 12 40.654 63.510 14.077 1.00 0.00 H new ATOM 0 HG11 VAL A 12 39.893 65.146 12.331 1.00 0.00 H new ATOM 0 HG12 VAL A 12 40.957 63.882 11.668 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.199 63.793 11.406 1.00 0.00 H new ATOM 0 HG21 VAL A 12 38.437 64.756 14.148 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.667 63.358 13.360 1.00 0.00 H new ATOM 0 HG23 VAL A 12 38.358 63.191 14.991 1.00 0.00 H new ATOM 172 N THR A 13 40.697 61.032 15.380 1.00 0.00 N ATOM 173 CA THR A 13 40.543 60.612 16.735 1.00 0.00 C ATOM 174 C THR A 13 40.472 61.853 17.564 1.00 0.00 C ATOM 175 O THR A 13 40.262 61.740 18.770 1.00 0.00 O ATOM 176 CB THR A 13 41.536 59.634 17.276 1.00 0.00 C ATOM 177 CG2 THR A 13 41.160 58.384 16.456 1.00 0.00 C ATOM 0 H THR A 13 41.654 61.287 15.136 1.00 0.00 H new ATOM 0 HA THR A 13 39.630 60.019 16.776 1.00 0.00 H new ATOM 0 HG21 THR A 13 41.809 57.555 16.738 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.122 58.116 16.656 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.282 58.595 15.394 1.00 0.00 H new ATOM 184 N GLY A 14 40.549 62.966 16.803 1.00 0.00 N ATOM 185 CA GLY A 14 40.448 64.320 17.221 1.00 0.00 C ATOM 186 C GLY A 14 41.760 64.898 17.630 1.00 0.00 C ATOM 187 O GLY A 14 41.960 66.053 17.990 1.00 0.00 O ATOM 0 H GLY A 14 40.697 62.898 15.796 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.031 64.916 16.409 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.751 64.387 18.056 1.00 0.00 H new ATOM 191 N VAL A 15 42.738 63.980 17.617 1.00 0.00 N ATOM 192 CA VAL A 15 44.121 64.251 17.880 1.00 0.00 C ATOM 193 C VAL A 15 44.902 65.212 17.055 1.00 0.00 C ATOM 194 O VAL A 15 45.862 65.793 17.549 1.00 0.00 O ATOM 195 CB VAL A 15 44.792 62.913 17.931 1.00 0.00 C ATOM 196 CG1 VAL A 15 46.329 62.880 18.037 1.00 0.00 C ATOM 197 CG2 VAL A 15 44.251 62.294 19.233 1.00 0.00 C ATOM 0 H VAL A 15 42.559 62.997 17.413 1.00 0.00 H new ATOM 0 HA VAL A 15 44.110 64.826 18.806 1.00 0.00 H new ATOM 0 HB VAL A 15 44.580 62.409 16.988 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.670 61.845 18.064 1.00 0.00 H new ATOM 0 HG12 VAL A 15 46.764 63.383 17.173 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.642 63.389 18.949 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.682 61.302 19.371 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.522 62.928 20.077 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.166 62.213 19.174 1.00 0.00 H new ATOM 207 N LEU A 16 44.709 65.505 15.758 1.00 0.00 N ATOM 208 CA LEU A 16 43.887 64.833 14.799 1.00 0.00 C ATOM 209 C LEU A 16 44.237 63.392 14.649 1.00 0.00 C ATOM 210 O LEU A 16 43.320 62.580 14.575 1.00 0.00 O ATOM 211 CB LEU A 16 43.967 65.505 13.415 1.00 0.00 C ATOM 212 CG LEU A 16 43.501 66.968 13.289 1.00 0.00 C ATOM 213 CD1 LEU A 16 42.083 67.155 13.834 1.00 0.00 C ATOM 214 CD2 LEU A 16 44.417 68.040 13.919 1.00 0.00 C ATOM 0 H LEU A 16 45.184 66.303 15.336 1.00 0.00 H new ATOM 0 HA LEU A 16 42.871 64.905 15.187 1.00 0.00 H new ATOM 0 HB2 LEU A 16 45.003 65.455 13.080 1.00 0.00 H new ATOM 0 HB3 LEU A 16 43.378 64.907 12.720 1.00 0.00 H new ATOM 0 HG LEU A 16 43.540 67.138 12.213 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.788 68.199 13.729 1.00 0.00 H new ATOM 0 HD12 LEU A 16 41.392 66.524 13.275 1.00 0.00 H new ATOM 0 HD13 LEU A 16 42.058 66.875 14.887 1.00 0.00 H new ATOM 0 HD21 LEU A 16 43.981 69.027 13.764 1.00 0.00 H new ATOM 0 HD22 LEU A 16 44.517 67.851 14.988 1.00 0.00 H new ATOM 0 HD23 LEU A 16 45.400 68.000 13.450 1.00 0.00 H new ATOM 226 N GLN A 17 45.542 63.101 14.553 1.00 0.00 N ATOM 227 CA GLN A 17 46.007 61.902 13.932 1.00 0.00 C ATOM 228 C GLN A 17 47.235 61.383 14.602 1.00 0.00 C ATOM 229 O GLN A 17 47.873 62.176 15.298 1.00 0.00 O ATOM 230 CB GLN A 17 46.113 61.943 12.402 1.00 0.00 C ATOM 231 CG GLN A 17 46.921 63.143 11.885 1.00 0.00 C ATOM 232 CD GLN A 17 47.264 62.965 10.420 1.00 0.00 C ATOM 233 OE1 GLN A 17 46.337 63.014 9.616 1.00 0.00 O ATOM 234 NE2 GLN A 17 48.547 62.764 10.021 1.00 0.00 N ATOM 0 H GLN A 17 46.284 63.703 14.909 1.00 0.00 H new ATOM 0 HA GLN A 17 45.212 61.174 14.091 1.00 0.00 H new ATOM 0 HB2 GLN A 17 46.578 61.022 12.051 1.00 0.00 H new ATOM 0 HB3 GLN A 17 45.111 61.977 11.975 1.00 0.00 H new ATOM 0 HG2 GLN A 17 46.347 64.060 12.021 1.00 0.00 H new ATOM 0 HG3 GLN A 17 47.836 63.250 12.468 1.00 0.00 H new ATOM 0 HE21 GLN A 17 49.296 62.728 10.712 1.00 0.00 H new ATOM 0 HE22 GLN A 17 48.761 62.649 9.030 1.00 0.00 H new HETATM 243 N MDH A 18 47.509 60.076 14.491 1.00 0.00 N HETATM 244 CA MDH A 18 48.163 59.426 15.512 1.00 0.00 C HETATM 245 C MDH A 18 47.444 59.195 16.789 1.00 0.00 C HETATM 246 O MDH A 18 48.062 59.262 17.849 1.00 0.00 O HETATM 247 CB MDH A 18 48.833 58.185 15.018 1.00 0.00 C HETATM 248 CG MDH A 18 50.125 58.331 14.249 1.00 0.00 C HETATM 0 HG3 MDH A 18 49.951 58.932 13.356 1.00 0.00 H new HETATM 0 HG2 MDH A 18 50.869 58.822 14.877 1.00 0.00 H new HETATM 0 HG1 MDH A 18 50.489 57.345 13.958 1.00 0.00 H new HETATM 0 HB MDH A 18 48.402 57.202 15.207 1.00 0.00 H new ATOM 254 N CYS A 19 46.179 58.741 16.872 1.00 0.00 N ATOM 255 CA CYS A 19 45.451 58.555 18.087 1.00 0.00 C ATOM 256 C CYS A 19 45.845 57.364 18.896 1.00 0.00 C ATOM 257 O CYS A 19 46.027 57.515 20.097 1.00 0.00 O ATOM 258 CB CYS A 19 43.921 58.592 17.910 1.00 0.00 C ATOM 259 SG CYS A 19 43.285 59.973 16.927 1.00 0.00 S ATOM 0 H CYS A 19 45.637 58.491 16.045 1.00 0.00 H new ATOM 0 HA CYS A 19 45.750 59.431 18.663 1.00 0.00 H new ATOM 0 HB2 CYS A 19 43.604 57.660 17.443 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.459 58.628 18.897 1.00 0.00 H new ATOM 264 N PHE A 20 46.070 56.262 18.153 1.00 0.00 N ATOM 265 CA PHE A 20 46.870 55.234 18.744 1.00 0.00 C ATOM 266 C PHE A 20 48.004 55.006 17.789 1.00 0.00 C ATOM 267 O PHE A 20 47.843 55.144 16.577 1.00 0.00 O ATOM 268 CB PHE A 20 46.004 54.018 19.086 1.00 0.00 C ATOM 269 CG PHE A 20 46.577 53.229 20.223 1.00 0.00 C ATOM 270 CD1 PHE A 20 46.289 53.623 21.513 1.00 0.00 C ATOM 271 CD2 PHE A 20 47.237 52.042 20.057 1.00 0.00 C ATOM 272 CE1 PHE A 20 46.679 52.860 22.583 1.00 0.00 C ATOM 273 CE2 PHE A 20 47.673 51.322 21.141 1.00 0.00 C ATOM 274 CZ PHE A 20 47.348 51.669 22.428 1.00 0.00 C ATOM 0 H PHE A 20 45.726 56.088 17.209 1.00 0.00 H new ATOM 0 HA PHE A 20 47.301 55.500 19.709 1.00 0.00 H new ATOM 0 HB2 PHE A 20 44.998 54.349 19.344 1.00 0.00 H new ATOM 0 HB3 PHE A 20 45.914 53.378 18.208 1.00 0.00 H new ATOM 0 HD1 PHE A 20 45.750 54.543 21.682 1.00 0.00 H new ATOM 0 HD2 PHE A 20 47.417 51.667 19.060 1.00 0.00 H new ATOM 0 HE1 PHE A 20 46.453 53.206 23.581 1.00 0.00 H new ATOM 0 HE2 PHE A 20 48.293 50.453 20.975 1.00 0.00 H new ATOM 0 HZ PHE A 20 47.603 51.043 23.270 1.00 0.00 H new ATOM 284 N ILE A 21 49.196 54.623 18.278 1.00 0.00 N ATOM 285 CA ILE A 21 50.441 54.415 17.597 1.00 0.00 C ATOM 286 C ILE A 21 51.031 53.187 18.185 1.00 0.00 C ATOM 287 O ILE A 21 50.806 52.956 19.375 1.00 0.00 O ATOM 288 CB ILE A 21 51.290 55.639 17.706 1.00 0.00 C ATOM 289 CG1 ILE A 21 52.740 55.481 17.202 1.00 0.00 C ATOM 290 CG2 ILE A 21 51.387 56.128 19.151 1.00 0.00 C ATOM 291 CD1 ILE A 21 53.312 56.874 16.923 1.00 0.00 C ATOM 0 H ILE A 21 49.298 54.436 19.276 1.00 0.00 H new ATOM 0 HA ILE A 21 50.330 54.259 16.524 1.00 0.00 H new ATOM 0 HB ILE A 21 50.776 56.351 17.060 1.00 0.00 H new ATOM 0 HG12 ILE A 21 53.346 54.965 17.947 1.00 0.00 H new ATOM 0 HG13 ILE A 21 52.762 54.874 16.297 1.00 0.00 H new ATOM 0 HG21 ILE A 21 52.012 57.020 19.192 1.00 0.00 H new ATOM 0 HG22 ILE A 21 50.390 56.366 19.522 1.00 0.00 H new ATOM 0 HG23 ILE A 21 51.828 55.347 19.771 1.00 0.00 H new ATOM 0 HD11 ILE A 21 54.338 56.781 16.566 1.00 0.00 H new ATOM 0 HD12 ILE A 21 52.707 57.371 16.165 1.00 0.00 H new ATOM 0 HD13 ILE A 21 53.299 57.463 17.840 1.00 0.00 H new ATOM 303 N GLN A 22 51.652 52.199 17.500 1.00 0.00 N ATOM 304 CA GLN A 22 52.151 52.129 16.167 1.00 0.00 C ATOM 305 C GLN A 22 51.226 51.553 15.154 1.00 0.00 C ATOM 306 O GLN A 22 51.494 51.736 13.969 1.00 0.00 O ATOM 307 CB GLN A 22 53.365 51.207 15.994 1.00 0.00 C ATOM 308 CG GLN A 22 54.362 51.495 14.872 1.00 0.00 C ATOM 309 CD GLN A 22 55.280 52.679 15.176 1.00 0.00 C ATOM 310 OE1 GLN A 22 55.026 53.633 15.905 1.00 0.00 O ATOM 311 NE2 GLN A 22 56.442 52.661 14.472 1.00 0.00 N ATOM 0 H GLN A 22 51.824 51.312 17.973 1.00 0.00 H new ATOM 0 HA GLN A 22 52.355 53.188 16.007 1.00 0.00 H new ATOM 0 HB2 GLN A 22 53.917 51.211 16.934 1.00 0.00 H new ATOM 0 HB3 GLN A 22 52.990 50.194 15.849 1.00 0.00 H new ATOM 0 HG2 GLN A 22 54.970 50.607 14.697 1.00 0.00 H new ATOM 0 HG3 GLN A 22 53.815 51.694 13.950 1.00 0.00 H new ATOM 0 HE21 GLN A 22 56.658 51.871 13.865 1.00 0.00 H new ATOM 0 HE22 GLN A 22 57.098 53.438 14.551 1.00 0.00 H new ATOM 320 N THR A 23 50.069 50.979 15.543 1.00 0.00 N ATOM 321 CA THR A 23 49.106 50.473 14.612 1.00 0.00 C ATOM 322 C THR A 23 48.397 51.553 13.868 1.00 0.00 C ATOM 323 O THR A 23 47.482 51.339 13.084 1.00 0.00 O ATOM 324 CB THR A 23 48.248 49.343 15.117 1.00 0.00 C ATOM 325 CG2 THR A 23 47.080 49.855 15.972 1.00 0.00 C ATOM 0 H THR A 23 49.799 50.865 16.520 1.00 0.00 H new ATOM 0 HA THR A 23 49.691 49.959 13.849 1.00 0.00 H new ATOM 0 HG21 THR A 23 46.484 49.010 16.318 1.00 0.00 H new ATOM 0 HG22 THR A 23 47.470 50.400 16.832 1.00 0.00 H new ATOM 0 HG23 THR A 23 46.455 50.519 15.374 1.00 0.00 H new ATOM 332 N ALA A 24 48.820 52.825 13.948 1.00 0.00 N ATOM 333 CA ALA A 24 48.490 53.772 12.943 1.00 0.00 C ATOM 334 C ALA A 24 49.191 53.504 11.654 1.00 0.00 C ATOM 335 O ALA A 24 48.691 53.846 10.589 1.00 0.00 O ATOM 336 CB ALA A 24 48.848 55.191 13.426 1.00 0.00 C ATOM 0 H ALA A 24 49.390 53.193 14.710 1.00 0.00 H new ATOM 0 HA ALA A 24 47.418 53.687 12.763 1.00 0.00 H new ATOM 0 HB1 ALA A 24 48.593 55.914 12.651 1.00 0.00 H new ATOM 0 HB2 ALA A 24 48.288 55.419 14.333 1.00 0.00 H new ATOM 0 HB3 ALA A 24 49.916 55.245 13.635 1.00 0.00 H new ATOM 342 N THR A 25 50.336 52.786 11.669 1.00 0.00 N ATOM 343 CA THR A 25 50.426 51.789 10.656 1.00 0.00 C ATOM 344 C THR A 25 50.726 50.487 11.319 1.00 0.00 C ATOM 345 O THR A 25 51.846 50.059 11.626 1.00 0.00 O ATOM 346 CB THR A 25 51.384 52.091 9.542 1.00 0.00 C ATOM 347 CG2 THR A 25 51.430 53.587 9.174 1.00 0.00 C ATOM 0 H THR A 25 51.121 52.881 12.313 1.00 0.00 H new ATOM 0 HA THR A 25 49.464 51.754 10.144 1.00 0.00 H new ATOM 0 HG21 THR A 25 52.141 53.740 8.362 1.00 0.00 H new ATOM 0 HG22 THR A 25 50.440 53.914 8.856 1.00 0.00 H new ATOM 0 HG23 THR A 25 51.741 54.166 10.043 1.00 0.00 H new ATOM 354 N CYS A 26 49.596 49.769 11.404 1.00 0.00 N ATOM 355 CA CYS A 26 49.629 48.351 11.561 1.00 0.00 C ATOM 356 C CYS A 26 48.696 47.959 10.462 1.00 0.00 C ATOM 357 O CYS A 26 47.883 48.776 10.043 1.00 0.00 O ATOM 358 CB CYS A 26 49.220 47.774 12.928 1.00 0.00 C ATOM 359 SG CYS A 26 47.685 48.309 13.735 1.00 0.00 S ATOM 0 H CYS A 26 48.659 50.170 11.364 1.00 0.00 H new ATOM 0 HA CYS A 26 50.643 47.955 11.514 1.00 0.00 H new ATOM 0 HB2 CYS A 26 49.163 46.691 12.816 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.036 47.980 13.621 1.00 0.00 H new ATOM 364 N ASN A 27 48.849 46.743 9.904 1.00 0.00 N ATOM 365 CA ASN A 27 48.814 46.433 8.503 1.00 0.00 C ATOM 366 C ASN A 27 50.013 46.976 7.804 1.00 0.00 C ATOM 367 O ASN A 27 50.535 46.528 6.777 1.00 0.00 O ATOM 368 CB ASN A 27 47.451 46.868 7.964 1.00 0.00 C ATOM 369 CG ASN A 27 46.899 45.810 7.019 1.00 0.00 C ATOM 370 OD1 ASN A 27 46.736 44.639 7.379 1.00 0.00 O ATOM 371 ND2 ASN A 27 46.531 46.179 5.759 1.00 0.00 N ATOM 0 H ASN A 27 49.009 45.913 10.475 1.00 0.00 H new ATOM 0 HA ASN A 27 48.891 45.363 8.312 1.00 0.00 H new ATOM 0 HB2 ASN A 27 46.758 47.025 8.791 1.00 0.00 H new ATOM 0 HB3 ASN A 27 47.545 47.820 7.441 1.00 0.00 H new ATOM 0 HD21 ASN A 27 46.126 45.491 5.124 1.00 0.00 H new ATOM 0 HD22 ASN A 27 46.661 47.143 5.451 1.00 0.00 H new ATOM 378 N CYS A 28 50.511 48.173 8.186 1.00 0.00 N ATOM 379 CA CYS A 28 51.815 48.535 7.740 1.00 0.00 C ATOM 380 C CYS A 28 52.907 47.695 8.299 1.00 0.00 C ATOM 381 O CYS A 28 53.679 46.963 7.684 1.00 0.00 O ATOM 382 CB CYS A 28 52.230 49.979 8.070 1.00 0.00 C ATOM 383 SG CYS A 28 50.867 51.176 8.056 1.00 0.00 S ATOM 0 H CYS A 28 50.034 48.856 8.775 1.00 0.00 H new ATOM 0 HA CYS A 28 51.709 48.393 6.665 1.00 0.00 H new ATOM 0 HB2 CYS A 28 52.699 49.993 9.054 1.00 0.00 H new ATOM 0 HB3 CYS A 28 52.985 50.299 7.352 1.00 0.00 H new ATOM 388 N HIS A 29 52.725 47.563 9.628 1.00 0.00 N ATOM 389 CA HIS A 29 53.623 46.788 10.424 1.00 0.00 C ATOM 390 C HIS A 29 52.777 45.760 11.075 1.00 0.00 C ATOM 391 O HIS A 29 51.555 45.770 11.041 1.00 0.00 O ATOM 392 CB HIS A 29 54.337 47.724 11.414 1.00 0.00 C ATOM 393 CG HIS A 29 55.441 47.150 12.265 1.00 0.00 C ATOM 394 ND1 HIS A 29 56.366 46.307 11.696 1.00 0.00 N ATOM 395 CD2 HIS A 29 55.661 47.361 13.595 1.00 0.00 C ATOM 396 CE1 HIS A 29 57.229 46.132 12.692 1.00 0.00 C ATOM 397 NE2 HIS A 29 56.831 46.687 13.869 1.00 0.00 N ATOM 0 H HIS A 29 51.959 47.992 10.147 1.00 0.00 H new ATOM 0 HA HIS A 29 54.414 46.296 9.858 1.00 0.00 H new ATOM 0 HB2 HIS A 29 54.753 48.556 10.845 1.00 0.00 H new ATOM 0 HB3 HIS A 29 53.583 48.140 12.082 1.00 0.00 H new ATOM 0 HD2 HIS A 29 55.052 47.931 14.282 1.00 0.00 H new ATOM 0 HE1 HIS A 29 58.161 45.598 12.577 1.00 0.00 H new ATOM 0 HE2 HIS A 29 57.303 46.618 14.771 1.00 0.00 H new ATOM 405 N ILE A 30 53.530 44.954 11.859 1.00 0.00 N ATOM 406 CA ILE A 30 53.232 44.393 13.138 1.00 0.00 C ATOM 407 C ILE A 30 52.285 45.212 13.926 1.00 0.00 C ATOM 408 O ILE A 30 52.362 46.439 14.071 1.00 0.00 O ATOM 409 CB ILE A 30 54.420 44.072 14.009 1.00 0.00 C ATOM 410 CG1 ILE A 30 55.299 43.155 13.142 1.00 0.00 C ATOM 411 CG2 ILE A 30 54.026 43.344 15.305 1.00 0.00 C ATOM 412 CD1 ILE A 30 54.749 41.872 12.521 1.00 0.00 C ATOM 0 H ILE A 30 54.458 44.667 11.549 1.00 0.00 H new ATOM 0 HA ILE A 30 52.771 43.445 12.860 1.00 0.00 H new ATOM 0 HB ILE A 30 54.924 44.985 14.327 1.00 0.00 H new ATOM 0 HG12 ILE A 30 55.680 43.765 12.323 1.00 0.00 H new ATOM 0 HG13 ILE A 30 56.156 42.869 13.752 1.00 0.00 H new ATOM 0 HG21 ILE A 30 54.920 43.138 15.893 1.00 0.00 H new ATOM 0 HG22 ILE A 30 53.348 43.972 15.883 1.00 0.00 H new ATOM 0 HG23 ILE A 30 53.530 42.405 15.059 1.00 0.00 H new ATOM 0 HD11 ILE A 30 55.535 41.378 11.950 1.00 0.00 H new ATOM 0 HD12 ILE A 30 54.401 41.206 13.310 1.00 0.00 H new ATOM 0 HD13 ILE A 30 53.918 42.115 11.859 1.00 0.00 H new HETATM 424 N DHA A 31 51.322 44.478 14.520 1.00 0.00 N HETATM 425 CA DHA A 31 50.367 44.976 15.365 1.00 0.00 C HETATM 426 CB DHA A 31 48.992 44.842 14.750 1.00 0.00 C HETATM 427 C DHA A 31 50.478 45.636 16.681 1.00 0.00 C HETATM 428 O DHA A 31 49.975 45.196 17.706 1.00 0.00 O HETATM 0 HB2 DHA A 31 48.115 45.192 15.295 1.00 0.00 H new HETATM 0 HB1 DHA A 31 48.878 44.396 13.762 1.00 0.00 H new ATOM 432 N LYS A 32 51.292 46.702 16.826 1.00 0.00 N ATOM 433 CA LYS A 32 51.628 47.274 18.089 1.00 0.00 C ATOM 434 C LYS A 32 51.431 48.787 18.107 1.00 0.00 C ATOM 435 O LYS A 32 50.293 49.199 17.743 1.00 0.00 O ATOM 436 CB LYS A 32 52.992 46.856 18.642 1.00 0.00 C ATOM 437 CG LYS A 32 54.215 46.857 17.723 1.00 0.00 C ATOM 438 CD LYS A 32 54.771 48.104 17.033 1.00 0.00 C ATOM 439 CE LYS A 32 55.598 49.092 17.861 1.00 0.00 C ATOM 440 NZ LYS A 32 54.861 49.438 19.101 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 52.384 49.522 18.467 1.00 0.00 O ATOM 0 H LYS A 32 51.728 47.178 16.036 1.00 0.00 H new ATOM 0 HA LYS A 32 50.910 46.842 18.786 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.217 47.511 19.484 1.00 0.00 H new ATOM 0 HB3 LYS A 32 52.886 45.848 19.042 1.00 0.00 H new ATOM 0 HG2 LYS A 32 55.035 46.443 18.309 1.00 0.00 H new ATOM 0 HG3 LYS A 32 53.999 46.142 16.929 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.389 47.773 16.198 1.00 0.00 H new ATOM 0 HD3 LYS A 32 53.929 48.651 16.609 1.00 0.00 H new ATOM 0 HE2 LYS A 32 56.565 48.654 18.110 1.00 0.00 H new ATOM 0 HE3 LYS A 32 55.796 49.993 17.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 55.172 50.370 19.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.841 49.465 18.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 55.053 48.722 19.830 1.00 0.00 H new TER 455 LYS A 32