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 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 Set 1.1: A 22 GLN : amide:sc= 0.629 K(o=1.5,f=-4.9!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 168:sc= 0.906 (180deg=0) USER MOD Single : A 1 TRP N :NH3+ 173:sc= 1.25 (180deg=1.18) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.0106 X(o=-0.011,f=-0.011) USER MOD Single : A 17 GLN : amide:sc= 0.498 X(o=0.5,f=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -2.55 K(o=-2.6,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 35.955 59.520 14.656 1.00 0.00 N ATOM 2 CA TRP A 1 35.697 58.651 15.827 1.00 0.00 C ATOM 3 C TRP A 1 36.818 57.675 15.895 1.00 0.00 C ATOM 4 O TRP A 1 37.345 57.313 14.848 1.00 0.00 O ATOM 5 CB TRP A 1 34.361 57.908 15.844 1.00 0.00 C ATOM 6 CG TRP A 1 33.173 58.846 15.791 1.00 0.00 C ATOM 7 CD1 TRP A 1 32.513 59.414 14.751 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.690 59.432 17.017 1.00 0.00 C ATOM 9 NE1 TRP A 1 31.562 60.268 15.245 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.704 60.337 16.604 1.00 0.00 C ATOM 11 CE3 TRP A 1 33.014 59.312 18.339 1.00 0.00 C ATOM 12 CZ2 TRP A 1 31.008 61.037 17.556 1.00 0.00 C ATOM 13 CZ3 TRP A 1 32.237 59.926 19.298 1.00 0.00 C ATOM 14 CH2 TRP A 1 31.281 60.818 18.888 1.00 0.00 C ATOM 0 H1 TRP A 1 35.137 60.142 14.499 1.00 0.00 H new ATOM 0 H2 TRP A 1 36.801 60.098 14.833 1.00 0.00 H new ATOM 0 H3 TRP A 1 36.109 58.930 13.813 1.00 0.00 H new ATOM 0 HA TRP A 1 35.633 59.307 16.695 1.00 0.00 H new ATOM 0 HB2 TRP A 1 34.318 57.225 14.996 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.299 57.300 16.746 1.00 0.00 H new ATOM 0 HD1 TRP A 1 32.705 59.224 13.705 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.865 60.768 14.693 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.879 58.736 18.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 30.254 61.753 17.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 32.378 59.709 20.347 1.00 0.00 H new ATOM 0 HH2 TRP A 1 30.724 61.367 19.633 1.00 0.00 H new ATOM 27 N LYS A 2 37.181 57.291 17.137 1.00 0.00 N ATOM 28 CA LYS A 2 38.279 56.472 17.529 1.00 0.00 C ATOM 29 C LYS A 2 38.145 55.091 16.988 1.00 0.00 C ATOM 30 O LYS A 2 38.939 54.549 16.225 1.00 0.00 O ATOM 31 CB LYS A 2 38.478 56.535 19.049 1.00 0.00 C ATOM 32 CG LYS A 2 39.208 57.784 19.524 1.00 0.00 C ATOM 33 CD LYS A 2 39.356 57.599 21.034 1.00 0.00 C ATOM 34 CE LYS A 2 39.905 58.861 21.717 1.00 0.00 C ATOM 35 NZ LYS A 2 40.016 58.429 23.127 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.640 57.592 17.948 1.00 0.00 H new ATOM 0 HA LYS A 2 39.196 56.863 17.087 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.504 56.488 19.535 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.037 55.656 19.369 1.00 0.00 H new ATOM 0 HG2 LYS A 2 40.180 57.882 19.040 1.00 0.00 H new ATOM 0 HG3 LYS A 2 38.643 58.686 19.289 1.00 0.00 H new ATOM 0 HD2 LYS A 2 38.387 57.346 21.465 1.00 0.00 H new ATOM 0 HD3 LYS A 2 40.023 56.760 21.233 1.00 0.00 H new ATOM 0 HE2 LYS A 2 40.869 59.160 21.306 1.00 0.00 H new ATOM 0 HE3 LYS A 2 39.232 59.711 21.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 40.385 59.213 23.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 39.078 58.152 23.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 40.664 57.618 23.192 1.00 0.00 H new ATOM 49 N SER A 3 36.980 54.467 17.221 1.00 0.00 N ATOM 50 CA SER A 3 36.606 53.159 16.775 1.00 0.00 C ATOM 51 C SER A 3 37.395 51.975 17.181 1.00 0.00 C ATOM 52 O SER A 3 37.736 51.128 16.357 1.00 0.00 O ATOM 53 CB SER A 3 35.971 53.068 15.376 1.00 0.00 C ATOM 0 H SER A 3 36.240 54.911 17.764 1.00 0.00 H new ATOM 0 HA SER A 3 35.779 53.041 17.475 1.00 0.00 H new ATOM 58 N GLN A 4 37.615 51.822 18.503 1.00 0.00 N ATOM 59 CA GLN A 4 38.344 50.828 19.232 1.00 0.00 C ATOM 60 C GLN A 4 39.785 51.223 19.257 1.00 0.00 C ATOM 61 O GLN A 4 40.686 50.449 18.939 1.00 0.00 O ATOM 62 CB GLN A 4 38.027 49.374 18.856 1.00 0.00 C ATOM 63 CG GLN A 4 36.555 48.961 18.824 1.00 0.00 C ATOM 64 CD GLN A 4 35.983 48.839 20.229 1.00 0.00 C ATOM 65 OE1 GLN A 4 35.203 49.625 20.761 1.00 0.00 O ATOM 66 NE2 GLN A 4 36.270 47.635 20.799 1.00 0.00 N ATOM 0 H GLN A 4 37.218 52.503 19.151 1.00 0.00 H new ATOM 0 HA GLN A 4 37.996 50.812 20.265 1.00 0.00 H new ATOM 0 HB2 GLN A 4 38.453 49.180 17.872 1.00 0.00 H new ATOM 0 HB3 GLN A 4 38.544 48.723 19.561 1.00 0.00 H new ATOM 0 HG2 GLN A 4 35.982 49.695 18.258 1.00 0.00 H new ATOM 0 HG3 GLN A 4 36.454 48.008 18.304 1.00 0.00 H new ATOM 0 HE21 GLN A 4 36.920 46.996 20.341 1.00 0.00 H new ATOM 0 HE22 GLN A 4 35.834 47.373 21.683 1.00 0.00 H new HETATM 75 N DHA A 5 39.959 52.537 19.479 1.00 0.00 N HETATM 76 CA DHA A 5 41.180 53.059 19.149 1.00 0.00 C HETATM 77 CB DHA A 5 41.815 53.726 20.338 1.00 0.00 C HETATM 78 C DHA A 5 41.456 53.635 17.819 1.00 0.00 C HETATM 79 O DHA A 5 41.884 54.783 17.732 1.00 0.00 O HETATM 0 HB2 DHA A 5 42.795 54.194 20.242 1.00 0.00 H new HETATM 0 HB1 DHA A 5 41.295 53.742 21.296 1.00 0.00 H new HETATM 0 H DHA A 5 39.603 52.633 20.430 1.00 0.00 H new ATOM 83 N PHE A 6 41.360 52.788 16.783 1.00 0.00 N ATOM 84 CA PHE A 6 41.855 53.142 15.488 1.00 0.00 C ATOM 85 C PHE A 6 41.057 52.355 14.502 1.00 0.00 C ATOM 86 O PHE A 6 41.607 51.419 13.924 1.00 0.00 O ATOM 87 CB PHE A 6 43.364 52.906 15.297 1.00 0.00 C ATOM 88 CG PHE A 6 43.971 51.893 16.219 1.00 0.00 C ATOM 89 CD1 PHE A 6 43.692 50.565 16.009 1.00 0.00 C ATOM 90 CD2 PHE A 6 44.300 52.392 17.460 1.00 0.00 C ATOM 91 CE1 PHE A 6 43.826 49.696 17.069 1.00 0.00 C ATOM 92 CE2 PHE A 6 44.343 51.501 18.503 1.00 0.00 C ATOM 93 CZ PHE A 6 44.139 50.153 18.323 1.00 0.00 C ATOM 0 H PHE A 6 40.941 51.860 16.839 1.00 0.00 H new ATOM 0 HA PHE A 6 41.739 54.217 15.348 1.00 0.00 H new ATOM 0 HB2 PHE A 6 43.539 52.589 14.269 1.00 0.00 H new ATOM 0 HB3 PHE A 6 43.884 53.854 15.431 1.00 0.00 H new ATOM 0 HD1 PHE A 6 43.376 50.211 15.039 1.00 0.00 H new ATOM 0 HD2 PHE A 6 44.515 53.440 17.606 1.00 0.00 H new ATOM 0 HE1 PHE A 6 43.682 48.638 16.910 1.00 0.00 H new ATOM 0 HE2 PHE A 6 44.544 51.871 19.498 1.00 0.00 H new ATOM 0 HZ PHE A 6 44.224 49.468 19.153 1.00 0.00 H new ATOM 103 N CYS A 7 39.850 52.856 14.184 1.00 0.00 N ATOM 104 CA CYS A 7 39.069 52.400 13.071 1.00 0.00 C ATOM 105 C CYS A 7 39.369 53.202 11.856 1.00 0.00 C ATOM 106 O CYS A 7 39.274 52.755 10.710 1.00 0.00 O ATOM 107 CB CYS A 7 37.568 52.289 13.350 1.00 0.00 C ATOM 108 SG CYS A 7 36.915 53.844 14.035 1.00 0.00 S ATOM 0 H CYS A 7 39.402 53.602 14.716 1.00 0.00 H new ATOM 0 HA CYS A 7 39.376 51.371 12.886 1.00 0.00 H new ATOM 0 HB2 CYS A 7 37.040 52.044 12.428 1.00 0.00 H new ATOM 0 HB3 CYS A 7 37.384 51.474 14.050 1.00 0.00 H new ATOM 113 N THR A 8 39.884 54.415 12.119 1.00 0.00 N ATOM 114 CA THR A 8 40.844 55.086 11.298 1.00 0.00 C ATOM 115 C THR A 8 41.823 55.498 12.344 1.00 0.00 C ATOM 116 O THR A 8 41.447 55.924 13.434 1.00 0.00 O ATOM 117 CB THR A 8 40.402 56.222 10.429 1.00 0.00 C ATOM 118 CG2 THR A 8 40.203 55.648 9.015 1.00 0.00 C ATOM 0 H THR A 8 39.619 54.954 12.943 1.00 0.00 H new ATOM 0 HA THR A 8 41.200 54.435 10.499 1.00 0.00 H new ATOM 0 HG21 THR A 8 39.879 56.442 8.342 1.00 0.00 H new ATOM 0 HG22 THR A 8 41.144 55.230 8.656 1.00 0.00 H new ATOM 0 HG23 THR A 8 39.445 54.865 9.043 1.00 0.00 H new ATOM 125 N PRO A 9 43.104 55.411 12.137 1.00 0.00 N ATOM 126 CA PRO A 9 44.044 55.716 13.174 1.00 0.00 C ATOM 127 C PRO A 9 44.283 57.168 13.384 1.00 0.00 C ATOM 128 O PRO A 9 44.843 57.519 14.417 1.00 0.00 O ATOM 129 CB PRO A 9 45.269 54.865 12.815 1.00 0.00 C ATOM 130 CG PRO A 9 45.240 54.864 11.279 1.00 0.00 C ATOM 131 CD PRO A 9 43.739 54.695 11.040 1.00 0.00 C ATOM 0 HA PRO A 9 43.675 55.461 14.168 1.00 0.00 H new ATOM 0 HB2 PRO A 9 46.191 55.299 13.202 1.00 0.00 H new ATOM 0 HB3 PRO A 9 45.195 53.857 13.222 1.00 0.00 H new ATOM 0 HG2 PRO A 9 45.628 55.790 10.855 1.00 0.00 H new ATOM 0 HG3 PRO A 9 45.824 54.049 10.852 1.00 0.00 H new ATOM 0 HD2 PRO A 9 43.443 55.107 10.075 1.00 0.00 H new ATOM 0 HD3 PRO A 9 43.455 53.643 11.038 1.00 0.00 H new ATOM 139 N GLY A 10 43.745 58.064 12.539 1.00 0.00 N ATOM 140 CA GLY A 10 43.583 59.452 12.820 1.00 0.00 C ATOM 141 C GLY A 10 42.260 59.863 12.267 1.00 0.00 C ATOM 142 O GLY A 10 42.255 60.825 11.495 1.00 0.00 O ATOM 0 H GLY A 10 43.406 57.805 11.613 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.624 59.634 13.894 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.387 60.033 12.367 1.00 0.00 H new ATOM 146 N CYS A 11 41.199 59.124 12.624 1.00 0.00 N ATOM 147 CA CYS A 11 40.015 59.086 11.819 1.00 0.00 C ATOM 148 C CYS A 11 39.290 60.354 11.505 1.00 0.00 C ATOM 149 O CYS A 11 38.941 60.574 10.346 1.00 0.00 O ATOM 150 CB CYS A 11 39.079 57.914 12.170 1.00 0.00 C ATOM 151 SG CYS A 11 38.709 56.766 10.815 1.00 0.00 S ATOM 0 H CYS A 11 41.157 58.552 13.468 1.00 0.00 H new ATOM 0 HA CYS A 11 40.463 58.894 10.844 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.526 57.349 12.988 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.139 58.323 12.541 1.00 0.00 H new ATOM 156 N VAL A 12 38.871 61.254 12.416 1.00 0.00 N ATOM 157 CA VAL A 12 39.680 61.801 13.454 1.00 0.00 C ATOM 158 C VAL A 12 39.598 60.990 14.701 1.00 0.00 C ATOM 159 O VAL A 12 38.538 60.465 15.046 1.00 0.00 O ATOM 160 CB VAL A 12 39.434 63.247 13.719 1.00 0.00 C ATOM 161 CG1 VAL A 12 40.022 63.951 12.486 1.00 0.00 C ATOM 162 CG2 VAL A 12 37.971 63.662 13.981 1.00 0.00 C ATOM 0 H VAL A 12 37.917 61.616 12.425 1.00 0.00 H new ATOM 0 HA VAL A 12 40.703 61.747 13.082 1.00 0.00 H new ATOM 0 HB VAL A 12 39.900 63.530 14.663 1.00 0.00 H new ATOM 0 HG11 VAL A 12 39.890 65.028 12.585 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.085 63.721 12.408 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.509 63.603 11.589 1.00 0.00 H new ATOM 0 HG21 VAL A 12 37.924 64.736 14.160 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.361 63.411 13.113 1.00 0.00 H new ATOM 0 HG23 VAL A 12 37.593 63.132 14.855 1.00 0.00 H new ATOM 172 N THR A 13 40.719 60.899 15.448 1.00 0.00 N ATOM 173 CA THR A 13 40.680 60.301 16.741 1.00 0.00 C ATOM 174 C THR A 13 40.704 61.376 17.776 1.00 0.00 C ATOM 175 O THR A 13 40.691 61.183 18.994 1.00 0.00 O ATOM 176 CB THR A 13 41.649 59.158 16.845 1.00 0.00 C ATOM 177 CG2 THR A 13 41.280 58.123 15.762 1.00 0.00 C ATOM 0 H THR A 13 41.637 61.236 15.157 1.00 0.00 H new ATOM 0 HA THR A 13 39.741 59.784 16.938 1.00 0.00 H new ATOM 0 HG21 THR A 13 41.969 57.280 15.814 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.262 57.770 15.928 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.348 58.586 14.778 1.00 0.00 H new ATOM 184 N GLY A 14 40.835 62.622 17.288 1.00 0.00 N ATOM 185 CA GLY A 14 40.553 63.797 18.053 1.00 0.00 C ATOM 186 C GLY A 14 41.679 64.223 18.930 1.00 0.00 C ATOM 187 O GLY A 14 41.692 65.214 19.646 1.00 0.00 O ATOM 0 H GLY A 14 41.145 62.818 16.336 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.305 64.612 17.373 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.672 63.616 18.669 1.00 0.00 H new ATOM 191 N VAL A 15 42.795 63.502 18.705 1.00 0.00 N ATOM 192 CA VAL A 15 44.084 63.862 19.191 1.00 0.00 C ATOM 193 C VAL A 15 44.781 64.996 18.512 1.00 0.00 C ATOM 194 O VAL A 15 45.493 65.719 19.211 1.00 0.00 O ATOM 195 CB VAL A 15 44.878 62.597 19.312 1.00 0.00 C ATOM 196 CG1 VAL A 15 45.429 62.041 17.988 1.00 0.00 C ATOM 197 CG2 VAL A 15 46.046 62.733 20.291 1.00 0.00 C ATOM 0 H VAL A 15 42.794 62.637 18.164 1.00 0.00 H new ATOM 0 HA VAL A 15 43.959 64.325 20.170 1.00 0.00 H new ATOM 0 HB VAL A 15 44.142 61.886 19.687 1.00 0.00 H new ATOM 0 HG11 VAL A 15 45.988 61.126 18.182 1.00 0.00 H new ATOM 0 HG12 VAL A 15 44.602 61.825 17.312 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.088 62.778 17.530 1.00 0.00 H new ATOM 0 HG21 VAL A 15 46.589 61.789 20.343 1.00 0.00 H new ATOM 0 HG22 VAL A 15 46.718 63.520 19.949 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.664 62.986 21.280 1.00 0.00 H new ATOM 207 N LEU A 16 44.735 65.297 17.207 1.00 0.00 N ATOM 208 CA LEU A 16 43.758 65.064 16.185 1.00 0.00 C ATOM 209 C LEU A 16 43.964 63.842 15.361 1.00 0.00 C ATOM 210 O LEU A 16 42.989 63.202 14.979 1.00 0.00 O ATOM 211 CB LEU A 16 43.597 66.338 15.348 1.00 0.00 C ATOM 212 CG LEU A 16 42.383 66.432 14.413 1.00 0.00 C ATOM 213 CD1 LEU A 16 41.003 66.249 15.069 1.00 0.00 C ATOM 214 CD2 LEU A 16 42.569 67.697 13.558 1.00 0.00 C ATOM 0 H LEU A 16 45.528 65.793 16.801 1.00 0.00 H new ATOM 0 HA LEU A 16 42.820 64.838 16.692 1.00 0.00 H new ATOM 0 HB2 LEU A 16 43.559 67.186 16.032 1.00 0.00 H new ATOM 0 HB3 LEU A 16 44.496 66.457 14.743 1.00 0.00 H new ATOM 0 HG LEU A 16 42.363 65.559 13.761 1.00 0.00 H new ATOM 0 HD11 LEU A 16 40.225 66.336 14.310 1.00 0.00 H new ATOM 0 HD12 LEU A 16 40.949 65.264 15.533 1.00 0.00 H new ATOM 0 HD13 LEU A 16 40.857 67.017 15.829 1.00 0.00 H new ATOM 0 HD21 LEU A 16 41.725 67.803 12.876 1.00 0.00 H new ATOM 0 HD22 LEU A 16 42.623 68.571 14.208 1.00 0.00 H new ATOM 0 HD23 LEU A 16 43.492 67.615 12.983 1.00 0.00 H new ATOM 226 N GLN A 17 45.228 63.471 15.093 1.00 0.00 N ATOM 227 CA GLN A 17 45.590 62.457 14.158 1.00 0.00 C ATOM 228 C GLN A 17 46.787 61.752 14.703 1.00 0.00 C ATOM 229 O GLN A 17 47.553 62.306 15.490 1.00 0.00 O ATOM 230 CB GLN A 17 45.858 63.054 12.758 1.00 0.00 C ATOM 231 CG GLN A 17 44.639 63.703 12.121 1.00 0.00 C ATOM 232 CD GLN A 17 44.711 63.621 10.610 1.00 0.00 C ATOM 233 OE1 GLN A 17 45.317 64.491 9.974 1.00 0.00 O ATOM 234 NE2 GLN A 17 44.192 62.533 9.965 1.00 0.00 N ATOM 0 H GLN A 17 46.033 63.899 15.550 1.00 0.00 H new ATOM 0 HA GLN A 17 44.772 61.749 14.028 1.00 0.00 H new ATOM 0 HB2 GLN A 17 46.653 63.796 12.836 1.00 0.00 H new ATOM 0 HB3 GLN A 17 46.222 62.264 12.101 1.00 0.00 H new ATOM 0 HG2 GLN A 17 43.733 63.209 12.473 1.00 0.00 H new ATOM 0 HG3 GLN A 17 44.574 64.746 12.430 1.00 0.00 H new ATOM 0 HE21 GLN A 17 43.693 61.817 10.493 1.00 0.00 H new ATOM 0 HE22 GLN A 17 44.304 62.437 8.956 1.00 0.00 H new HETATM 243 N MDH A 18 46.908 60.449 14.407 1.00 0.00 N HETATM 244 CA MDH A 18 47.769 59.661 15.123 1.00 0.00 C HETATM 245 C MDH A 18 47.338 59.156 16.448 1.00 0.00 C HETATM 246 O MDH A 18 48.061 59.405 17.412 1.00 0.00 O HETATM 247 CB MDH A 18 48.622 58.667 14.380 1.00 0.00 C HETATM 248 CG MDH A 18 49.589 59.241 13.384 1.00 0.00 C HETATM 0 HG3 MDH A 18 49.041 59.796 12.623 1.00 0.00 H new HETATM 0 HG2 MDH A 18 50.281 59.911 13.894 1.00 0.00 H new HETATM 0 HG1 MDH A 18 50.148 58.433 12.912 1.00 0.00 H new HETATM 0 HB MDH A 18 48.542 57.594 14.555 1.00 0.00 H new ATOM 254 N CYS A 19 46.121 58.609 16.601 1.00 0.00 N ATOM 255 CA CYS A 19 45.466 58.294 17.834 1.00 0.00 C ATOM 256 C CYS A 19 45.988 57.086 18.533 1.00 0.00 C ATOM 257 O CYS A 19 45.708 56.934 19.724 1.00 0.00 O ATOM 258 CB CYS A 19 43.964 58.181 17.562 1.00 0.00 C ATOM 259 SG CYS A 19 43.369 59.727 16.805 1.00 0.00 S ATOM 0 H CYS A 19 45.546 58.367 15.794 1.00 0.00 H new ATOM 0 HA CYS A 19 45.678 59.105 18.530 1.00 0.00 H new ATOM 0 HB2 CYS A 19 43.766 57.339 16.899 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.428 57.988 18.492 1.00 0.00 H new ATOM 264 N PHE A 20 46.803 56.293 17.821 1.00 0.00 N ATOM 265 CA PHE A 20 47.782 55.466 18.469 1.00 0.00 C ATOM 266 C PHE A 20 48.934 55.258 17.541 1.00 0.00 C ATOM 267 O PHE A 20 48.936 55.312 16.313 1.00 0.00 O ATOM 268 CB PHE A 20 47.133 54.178 19.002 1.00 0.00 C ATOM 269 CG PHE A 20 47.969 53.640 20.105 1.00 0.00 C ATOM 270 CD1 PHE A 20 47.873 54.174 21.365 1.00 0.00 C ATOM 271 CD2 PHE A 20 48.945 52.687 19.867 1.00 0.00 C ATOM 272 CE1 PHE A 20 48.692 53.799 22.405 1.00 0.00 C ATOM 273 CE2 PHE A 20 49.812 52.324 20.865 1.00 0.00 C ATOM 274 CZ PHE A 20 49.654 52.853 22.125 1.00 0.00 C ATOM 0 H PHE A 20 46.789 56.220 16.804 1.00 0.00 H new ATOM 0 HA PHE A 20 48.188 55.955 19.354 1.00 0.00 H new ATOM 0 HB2 PHE A 20 46.124 54.384 19.360 1.00 0.00 H new ATOM 0 HB3 PHE A 20 47.044 53.442 18.203 1.00 0.00 H new ATOM 0 HD1 PHE A 20 47.119 54.925 21.549 1.00 0.00 H new ATOM 0 HD2 PHE A 20 49.023 52.228 18.892 1.00 0.00 H new ATOM 0 HE1 PHE A 20 48.586 54.225 23.392 1.00 0.00 H new ATOM 0 HE2 PHE A 20 50.613 51.628 20.664 1.00 0.00 H new ATOM 0 HZ PHE A 20 50.304 52.517 22.919 1.00 0.00 H new ATOM 284 N ILE A 21 50.158 55.032 18.052 1.00 0.00 N ATOM 285 CA ILE A 21 51.382 54.932 17.324 1.00 0.00 C ATOM 286 C ILE A 21 51.999 53.843 18.134 1.00 0.00 C ATOM 287 O ILE A 21 52.155 54.045 19.340 1.00 0.00 O ATOM 288 CB ILE A 21 52.185 56.206 17.384 1.00 0.00 C ATOM 289 CG1 ILE A 21 51.539 57.419 16.708 1.00 0.00 C ATOM 290 CG2 ILE A 21 53.590 55.982 16.801 1.00 0.00 C ATOM 291 CD1 ILE A 21 52.201 58.786 16.820 1.00 0.00 C ATOM 0 H ILE A 21 50.299 54.910 19.055 1.00 0.00 H new ATOM 0 HA ILE A 21 51.294 54.751 16.253 1.00 0.00 H new ATOM 0 HB ILE A 21 52.235 56.451 18.445 1.00 0.00 H new ATOM 0 HG12 ILE A 21 51.445 57.189 15.647 1.00 0.00 H new ATOM 0 HG13 ILE A 21 50.528 57.513 17.105 1.00 0.00 H new ATOM 0 HG21 ILE A 21 54.157 56.911 16.852 1.00 0.00 H new ATOM 0 HG22 ILE A 21 54.104 55.211 17.376 1.00 0.00 H new ATOM 0 HG23 ILE A 21 53.506 55.664 15.762 1.00 0.00 H new ATOM 0 HD11 ILE A 21 51.606 59.524 16.282 1.00 0.00 H new ATOM 0 HD12 ILE A 21 52.270 59.072 17.870 1.00 0.00 H new ATOM 0 HD13 ILE A 21 53.201 58.742 16.389 1.00 0.00 H new ATOM 303 N GLN A 22 52.301 52.658 17.576 1.00 0.00 N ATOM 304 CA GLN A 22 52.716 52.386 16.237 1.00 0.00 C ATOM 305 C GLN A 22 51.651 51.890 15.319 1.00 0.00 C ATOM 306 O GLN A 22 51.927 51.891 14.127 1.00 0.00 O ATOM 307 CB GLN A 22 53.907 51.422 16.185 1.00 0.00 C ATOM 308 CG GLN A 22 54.630 51.190 14.850 1.00 0.00 C ATOM 309 CD GLN A 22 55.973 50.507 15.033 1.00 0.00 C ATOM 310 OE1 GLN A 22 56.222 49.465 15.618 1.00 0.00 O ATOM 311 NE2 GLN A 22 57.026 51.173 14.481 1.00 0.00 N ATOM 0 H GLN A 22 52.247 51.800 18.126 1.00 0.00 H new ATOM 0 HA GLN A 22 53.007 53.370 15.869 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.648 51.778 16.901 1.00 0.00 H new ATOM 0 HB3 GLN A 22 53.559 50.453 16.542 1.00 0.00 H new ATOM 0 HG2 GLN A 22 54.001 50.582 14.200 1.00 0.00 H new ATOM 0 HG3 GLN A 22 54.777 52.146 14.348 1.00 0.00 H new ATOM 0 HE21 GLN A 22 56.870 52.049 13.982 1.00 0.00 H new ATOM 0 HE22 GLN A 22 57.970 50.796 14.567 1.00 0.00 H new ATOM 320 N THR A 23 50.494 51.395 15.785 1.00 0.00 N ATOM 321 CA THR A 23 49.501 50.814 14.939 1.00 0.00 C ATOM 322 C THR A 23 48.799 51.858 14.129 1.00 0.00 C ATOM 323 O THR A 23 47.868 51.562 13.381 1.00 0.00 O ATOM 324 CB THR A 23 48.578 49.831 15.592 1.00 0.00 C ATOM 325 CG2 THR A 23 47.608 50.445 16.633 1.00 0.00 C ATOM 0 H THR A 23 50.242 51.398 16.773 1.00 0.00 H new ATOM 0 HA THR A 23 50.054 50.178 14.248 1.00 0.00 H new ATOM 0 HG21 THR A 23 46.980 49.659 17.052 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.182 50.916 17.431 1.00 0.00 H new ATOM 0 HG23 THR A 23 46.980 51.192 16.148 1.00 0.00 H new ATOM 332 N ALA A 24 49.299 53.104 14.097 1.00 0.00 N ATOM 333 CA ALA A 24 49.093 53.996 12.988 1.00 0.00 C ATOM 334 C ALA A 24 49.842 53.646 11.753 1.00 0.00 C ATOM 335 O ALA A 24 49.449 54.052 10.663 1.00 0.00 O ATOM 336 CB ALA A 24 49.472 55.437 13.351 1.00 0.00 C ATOM 0 H ALA A 24 49.857 53.505 14.851 1.00 0.00 H new ATOM 0 HA ALA A 24 48.028 53.896 12.777 1.00 0.00 H new ATOM 0 HB1 ALA A 24 49.304 56.085 12.491 1.00 0.00 H new ATOM 0 HB2 ALA A 24 48.858 55.776 14.185 1.00 0.00 H new ATOM 0 HB3 ALA A 24 50.524 55.476 13.635 1.00 0.00 H new ATOM 342 N THR A 25 50.873 52.789 11.884 1.00 0.00 N ATOM 343 CA THR A 25 50.860 51.621 11.064 1.00 0.00 C ATOM 344 C THR A 25 50.877 50.288 11.738 1.00 0.00 C ATOM 345 O THR A 25 51.934 49.714 12.002 1.00 0.00 O ATOM 346 CB THR A 25 51.798 51.695 9.895 1.00 0.00 C ATOM 347 CG2 THR A 25 51.974 53.090 9.260 1.00 0.00 C ATOM 0 H THR A 25 51.667 52.893 12.516 1.00 0.00 H new ATOM 0 HA THR A 25 49.842 51.660 10.675 1.00 0.00 H new ATOM 0 HG21 THR A 25 52.673 53.025 8.426 1.00 0.00 H new ATOM 0 HG22 THR A 25 51.010 53.450 8.899 1.00 0.00 H new ATOM 0 HG23 THR A 25 52.364 53.783 10.006 1.00 0.00 H new ATOM 354 N CYS A 26 49.670 49.722 11.880 1.00 0.00 N ATOM 355 CA CYS A 26 49.385 48.334 12.090 1.00 0.00 C ATOM 356 C CYS A 26 48.363 48.099 11.030 1.00 0.00 C ATOM 357 O CYS A 26 47.936 49.034 10.351 1.00 0.00 O ATOM 358 CB CYS A 26 48.950 47.975 13.526 1.00 0.00 C ATOM 359 SG CYS A 26 47.632 48.896 14.358 1.00 0.00 S ATOM 0 H CYS A 26 48.818 50.282 11.845 1.00 0.00 H new ATOM 0 HA CYS A 26 50.253 47.680 12.007 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.650 46.927 13.516 1.00 0.00 H new ATOM 0 HB3 CYS A 26 49.837 48.047 14.156 1.00 0.00 H new ATOM 364 N ASN A 27 48.351 46.858 10.506 1.00 0.00 N ATOM 365 CA ASN A 27 48.125 46.596 9.118 1.00 0.00 C ATOM 366 C ASN A 27 49.337 46.710 8.253 1.00 0.00 C ATOM 367 O ASN A 27 49.609 45.861 7.407 1.00 0.00 O ATOM 368 CB ASN A 27 46.818 47.171 8.549 1.00 0.00 C ATOM 369 CG ASN A 27 46.353 46.657 7.192 1.00 0.00 C ATOM 370 OD1 ASN A 27 46.753 47.229 6.188 1.00 0.00 O ATOM 371 ND2 ASN A 27 45.505 45.587 7.141 1.00 0.00 N ATOM 0 H ASN A 27 48.502 46.016 11.062 1.00 0.00 H new ATOM 0 HA ASN A 27 47.923 45.525 9.083 1.00 0.00 H new ATOM 0 HB2 ASN A 27 46.024 46.979 9.271 1.00 0.00 H new ATOM 0 HB3 ASN A 27 46.930 48.253 8.478 1.00 0.00 H new ATOM 0 HD21 ASN A 27 45.181 45.236 6.240 1.00 0.00 H new ATOM 0 HD22 ASN A 27 45.196 45.139 8.004 1.00 0.00 H new ATOM 378 N CYS A 28 50.134 47.773 8.438 1.00 0.00 N ATOM 379 CA CYS A 28 51.540 47.906 8.198 1.00 0.00 C ATOM 380 C CYS A 28 52.322 46.836 8.864 1.00 0.00 C ATOM 381 O CYS A 28 53.170 46.118 8.321 1.00 0.00 O ATOM 382 CB CYS A 28 52.143 49.205 8.741 1.00 0.00 C ATOM 383 SG CYS A 28 51.176 50.721 8.503 1.00 0.00 S ATOM 0 H CYS A 28 49.746 48.644 8.799 1.00 0.00 H new ATOM 0 HA CYS A 28 51.608 47.868 7.111 1.00 0.00 H new ATOM 0 HB2 CYS A 28 52.317 49.078 9.810 1.00 0.00 H new ATOM 0 HB3 CYS A 28 53.118 49.348 8.274 1.00 0.00 H new ATOM 388 N HIS A 29 51.884 46.605 10.122 1.00 0.00 N ATOM 389 CA HIS A 29 52.653 46.056 11.192 1.00 0.00 C ATOM 390 C HIS A 29 51.724 45.422 12.166 1.00 0.00 C ATOM 391 O HIS A 29 50.493 45.429 12.125 1.00 0.00 O ATOM 392 CB HIS A 29 53.671 47.049 11.770 1.00 0.00 C ATOM 393 CG HIS A 29 54.805 46.364 12.482 1.00 0.00 C ATOM 394 ND1 HIS A 29 55.478 45.375 11.793 1.00 0.00 N ATOM 395 CD2 HIS A 29 55.313 46.495 13.733 1.00 0.00 C ATOM 396 CE1 HIS A 29 56.414 44.922 12.606 1.00 0.00 C ATOM 397 NE2 HIS A 29 56.349 45.586 13.797 1.00 0.00 N ATOM 0 H HIS A 29 50.927 46.819 10.403 1.00 0.00 H new ATOM 0 HA HIS A 29 53.306 45.265 10.824 1.00 0.00 H new ATOM 0 HB2 HIS A 29 54.071 47.664 10.964 1.00 0.00 H new ATOM 0 HB3 HIS A 29 53.165 47.721 12.463 1.00 0.00 H new ATOM 0 HD2 HIS A 29 54.979 47.166 14.511 1.00 0.00 H new ATOM 0 HE1 HIS A 29 57.124 44.144 12.365 1.00 0.00 H new ATOM 0 HE2 HIS A 29 56.962 45.436 14.598 1.00 0.00 H new ATOM 405 N ILE A 30 52.376 44.828 13.181 1.00 0.00 N ATOM 406 CA ILE A 30 51.957 44.445 14.493 1.00 0.00 C ATOM 407 C ILE A 30 51.312 45.543 15.262 1.00 0.00 C ATOM 408 O ILE A 30 51.703 46.714 15.172 1.00 0.00 O ATOM 409 CB ILE A 30 53.094 43.754 15.184 1.00 0.00 C ATOM 410 CG1 ILE A 30 54.017 42.839 14.351 1.00 0.00 C ATOM 411 CG2 ILE A 30 52.581 42.965 16.407 1.00 0.00 C ATOM 412 CD1 ILE A 30 53.354 41.646 13.659 1.00 0.00 C ATOM 0 H ILE A 30 53.357 44.579 13.052 1.00 0.00 H new ATOM 0 HA ILE A 30 51.142 43.726 14.414 1.00 0.00 H new ATOM 0 HB ILE A 30 53.736 44.592 15.455 1.00 0.00 H new ATOM 0 HG12 ILE A 30 54.503 43.448 13.589 1.00 0.00 H new ATOM 0 HG13 ILE A 30 54.802 42.460 15.005 1.00 0.00 H new ATOM 0 HG21 ILE A 30 53.419 42.469 16.898 1.00 0.00 H new ATOM 0 HG22 ILE A 30 52.104 43.650 17.108 1.00 0.00 H new ATOM 0 HG23 ILE A 30 51.858 42.218 16.081 1.00 0.00 H new ATOM 0 HD11 ILE A 30 54.106 41.082 13.107 1.00 0.00 H new ATOM 0 HD12 ILE A 30 52.894 41.001 14.407 1.00 0.00 H new ATOM 0 HD13 ILE A 30 52.590 42.004 12.969 1.00 0.00 H new HETATM 424 N DHA A 31 50.301 45.229 16.091 1.00 0.00 N HETATM 425 CA DHA A 31 49.687 46.019 17.018 1.00 0.00 C HETATM 426 CB DHA A 31 48.206 46.193 16.848 1.00 0.00 C HETATM 427 C DHA A 31 50.383 46.803 18.069 1.00 0.00 C HETATM 428 O DHA A 31 50.169 46.576 19.261 1.00 0.00 O HETATM 0 HB2 DHA A 31 47.646 46.810 17.550 1.00 0.00 H new HETATM 0 HB1 DHA A 31 47.691 45.702 16.022 1.00 0.00 H new ATOM 432 N LYS A 32 51.354 47.670 17.715 1.00 0.00 N ATOM 433 CA LYS A 32 52.246 48.287 18.642 1.00 0.00 C ATOM 434 C LYS A 32 51.934 49.769 18.759 1.00 0.00 C ATOM 435 O LYS A 32 50.792 50.197 18.430 1.00 0.00 O ATOM 436 CB LYS A 32 53.681 48.052 18.123 1.00 0.00 C ATOM 437 CG LYS A 32 54.089 46.585 17.922 1.00 0.00 C ATOM 438 CD LYS A 32 55.516 46.669 17.372 1.00 0.00 C ATOM 439 CE LYS A 32 56.671 47.157 18.232 1.00 0.00 C ATOM 440 NZ LYS A 32 57.739 47.725 17.373 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 52.801 50.466 19.355 1.00 0.00 O ATOM 0 H LYS A 32 51.520 47.948 16.748 1.00 0.00 H new ATOM 0 HA LYS A 32 52.138 47.858 19.638 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.793 48.574 17.173 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.380 48.511 18.823 1.00 0.00 H new ATOM 0 HG2 LYS A 32 54.055 46.029 18.859 1.00 0.00 H new ATOM 0 HG3 LYS A 32 53.422 46.077 17.225 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.780 45.671 17.023 1.00 0.00 H new ATOM 0 HD3 LYS A 32 55.480 47.314 16.494 1.00 0.00 H new ATOM 0 HE2 LYS A 32 56.318 47.912 18.935 1.00 0.00 H new ATOM 0 HE3 LYS A 32 57.069 46.332 18.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 58.425 48.235 17.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 58.223 46.956 16.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 57.319 48.382 16.685 1.00 0.00 H new TER 455 LYS A 32