USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, 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 Single : A 1 TRP N :NH3+ -166:sc= 1.16 (180deg=1) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.397 K(o=-0.4,f=-1.4) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc=0.000826 X(o=0.00083,f=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 29 HIS : no HD1:sc= -0.719! C(o=-0.72!,f=-3.2!) USER MOD Single : A 32 LYS NZ :NH3+ -142:sc= 1.13 (180deg=-2.15!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 36.358 58.942 14.824 1.00 0.00 N ATOM 2 CA TRP A 1 36.043 58.091 15.988 1.00 0.00 C ATOM 3 C TRP A 1 37.172 57.128 16.210 1.00 0.00 C ATOM 4 O TRP A 1 37.778 56.671 15.253 1.00 0.00 O ATOM 5 CB TRP A 1 34.728 57.356 15.706 1.00 0.00 C ATOM 6 CG TRP A 1 33.449 58.163 15.649 1.00 0.00 C ATOM 7 CD1 TRP A 1 32.723 58.582 14.572 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.828 58.797 16.781 1.00 0.00 C ATOM 9 NE1 TRP A 1 31.654 59.356 14.935 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.723 59.511 16.299 1.00 0.00 C ATOM 11 CE3 TRP A 1 33.229 58.897 18.087 1.00 0.00 C ATOM 12 CZ2 TRP A 1 30.962 60.251 17.165 1.00 0.00 C ATOM 13 CZ3 TRP A 1 32.549 59.808 18.860 1.00 0.00 C ATOM 14 CH2 TRP A 1 31.364 60.393 18.472 1.00 0.00 C ATOM 0 H1 TRP A 1 35.711 59.756 14.803 1.00 0.00 H new ATOM 0 H2 TRP A 1 37.338 59.281 14.897 1.00 0.00 H new ATOM 0 H3 TRP A 1 36.247 58.389 13.950 1.00 0.00 H new ATOM 0 HA TRP A 1 35.925 58.688 16.892 1.00 0.00 H new ATOM 0 HB2 TRP A 1 34.836 56.837 14.753 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.604 56.592 16.473 1.00 0.00 H new ATOM 0 HD1 TRP A 1 32.964 58.331 13.550 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.944 59.743 14.314 1.00 0.00 H new ATOM 0 HE3 TRP A 1 34.032 58.295 18.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 30.051 60.720 16.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 32.965 60.078 19.819 1.00 0.00 H new ATOM 0 HH2 TRP A 1 30.765 60.950 19.177 1.00 0.00 H new ATOM 27 N LYS A 2 37.442 56.740 17.471 1.00 0.00 N ATOM 28 CA LYS A 2 38.372 55.718 17.821 1.00 0.00 C ATOM 29 C LYS A 2 38.007 54.291 17.556 1.00 0.00 C ATOM 30 O LYS A 2 38.782 53.401 17.210 1.00 0.00 O ATOM 31 CB LYS A 2 38.895 55.885 19.258 1.00 0.00 C ATOM 32 CG LYS A 2 39.574 57.184 19.687 1.00 0.00 C ATOM 33 CD LYS A 2 39.938 57.372 21.165 1.00 0.00 C ATOM 34 CE LYS A 2 40.767 58.618 21.477 1.00 0.00 C ATOM 35 NZ LYS A 2 40.810 58.876 22.938 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.989 57.161 18.282 1.00 0.00 H new ATOM 0 HA LYS A 2 39.163 55.900 17.094 1.00 0.00 H new ATOM 0 HB2 LYS A 2 38.051 55.726 19.929 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.603 55.076 19.439 1.00 0.00 H new ATOM 0 HG2 LYS A 2 40.490 57.286 19.106 1.00 0.00 H new ATOM 0 HG3 LYS A 2 38.921 58.008 19.400 1.00 0.00 H new ATOM 0 HD2 LYS A 2 39.017 57.412 21.747 1.00 0.00 H new ATOM 0 HD3 LYS A 2 40.490 56.494 21.501 1.00 0.00 H new ATOM 0 HE2 LYS A 2 41.780 58.490 21.097 1.00 0.00 H new ATOM 0 HE3 LYS A 2 40.341 59.480 20.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 41.379 59.727 23.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 39.843 59.021 23.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 41.238 58.061 23.422 1.00 0.00 H new ATOM 49 N SER A 3 36.673 54.110 17.577 1.00 0.00 N ATOM 50 CA SER A 3 35.989 53.032 16.942 1.00 0.00 C ATOM 51 C SER A 3 36.399 51.676 17.409 1.00 0.00 C ATOM 52 O SER A 3 36.384 50.715 16.639 1.00 0.00 O ATOM 53 CB SER A 3 35.482 53.136 15.485 1.00 0.00 C ATOM 0 H SER A 3 36.043 54.749 18.062 1.00 0.00 H new ATOM 0 HA SER A 3 35.005 53.230 17.366 1.00 0.00 H new ATOM 58 N GLN A 4 36.695 51.546 18.716 1.00 0.00 N ATOM 59 CA GLN A 4 36.989 50.272 19.307 1.00 0.00 C ATOM 60 C GLN A 4 38.314 49.690 18.967 1.00 0.00 C ATOM 61 O GLN A 4 38.382 48.473 18.790 1.00 0.00 O ATOM 62 CB GLN A 4 35.889 49.207 19.339 1.00 0.00 C ATOM 63 CG GLN A 4 34.580 49.571 20.051 1.00 0.00 C ATOM 64 CD GLN A 4 34.759 50.068 21.481 1.00 0.00 C ATOM 65 OE1 GLN A 4 35.724 49.686 22.140 1.00 0.00 O ATOM 66 NE2 GLN A 4 33.744 50.858 21.908 1.00 0.00 N ATOM 0 H GLN A 4 36.731 52.329 19.369 1.00 0.00 H new ATOM 0 HA GLN A 4 37.042 50.605 20.344 1.00 0.00 H new ATOM 0 HB2 GLN A 4 35.650 48.937 18.310 1.00 0.00 H new ATOM 0 HB3 GLN A 4 36.296 48.315 19.816 1.00 0.00 H new ATOM 0 HG2 GLN A 4 34.068 50.340 19.473 1.00 0.00 H new ATOM 0 HG3 GLN A 4 33.931 48.696 20.062 1.00 0.00 H new ATOM 0 HE21 GLN A 4 32.992 51.112 21.268 1.00 0.00 H new ATOM 0 HE22 GLN A 4 33.733 51.198 22.869 1.00 0.00 H new HETATM 75 N DHA A 5 39.353 50.525 18.858 1.00 0.00 N HETATM 76 CA DHA A 5 40.684 50.214 18.888 1.00 0.00 C HETATM 77 CB DHA A 5 41.576 51.139 19.673 1.00 0.00 C HETATM 78 C DHA A 5 41.245 49.307 17.844 1.00 0.00 C HETATM 79 O DHA A 5 41.499 48.128 18.049 1.00 0.00 O HETATM 0 HB2 DHA A 5 42.646 50.943 19.733 1.00 0.00 H new HETATM 0 HB1 DHA A 5 41.151 52.005 20.181 1.00 0.00 H new HETATM 0 H DHA A 5 39.011 51.349 19.352 1.00 0.00 H new ATOM 83 N PHE A 6 41.541 49.817 16.633 1.00 0.00 N ATOM 84 CA PHE A 6 41.051 51.033 16.087 1.00 0.00 C ATOM 85 C PHE A 6 40.396 50.778 14.780 1.00 0.00 C ATOM 86 O PHE A 6 40.774 49.815 14.112 1.00 0.00 O ATOM 87 CB PHE A 6 42.212 52.011 15.824 1.00 0.00 C ATOM 88 CG PHE A 6 42.842 52.662 17.016 1.00 0.00 C ATOM 89 CD1 PHE A 6 44.019 52.223 17.576 1.00 0.00 C ATOM 90 CD2 PHE A 6 42.200 53.750 17.546 1.00 0.00 C ATOM 91 CE1 PHE A 6 44.532 52.932 18.629 1.00 0.00 C ATOM 92 CE2 PHE A 6 42.732 54.471 18.588 1.00 0.00 C ATOM 93 CZ PHE A 6 43.917 54.036 19.159 1.00 0.00 C ATOM 0 H PHE A 6 42.172 49.336 15.993 1.00 0.00 H new ATOM 0 HA PHE A 6 40.346 51.455 16.803 1.00 0.00 H new ATOM 0 HB2 PHE A 6 42.990 51.474 15.282 1.00 0.00 H new ATOM 0 HB3 PHE A 6 41.848 52.797 15.163 1.00 0.00 H new ATOM 0 HD1 PHE A 6 44.523 51.346 17.197 1.00 0.00 H new ATOM 0 HD2 PHE A 6 41.248 54.050 17.133 1.00 0.00 H new ATOM 0 HE1 PHE A 6 45.466 52.606 19.063 1.00 0.00 H new ATOM 0 HE2 PHE A 6 42.237 55.358 18.954 1.00 0.00 H new ATOM 0 HZ PHE A 6 44.346 54.555 20.003 1.00 0.00 H new ATOM 103 N CYS A 7 39.406 51.639 14.462 1.00 0.00 N ATOM 104 CA CYS A 7 38.587 51.392 13.312 1.00 0.00 C ATOM 105 C CYS A 7 39.033 52.117 12.087 1.00 0.00 C ATOM 106 O CYS A 7 38.948 51.631 10.963 1.00 0.00 O ATOM 107 CB CYS A 7 37.133 51.755 13.670 1.00 0.00 C ATOM 108 SG CYS A 7 36.795 53.431 14.260 1.00 0.00 S ATOM 0 H CYS A 7 39.177 52.484 14.986 1.00 0.00 H new ATOM 0 HA CYS A 7 38.674 50.335 13.060 1.00 0.00 H new ATOM 0 HB2 CYS A 7 36.519 51.582 12.786 1.00 0.00 H new ATOM 0 HB3 CYS A 7 36.794 51.057 14.435 1.00 0.00 H new ATOM 113 N THR A 8 39.740 53.198 12.466 1.00 0.00 N ATOM 114 CA THR A 8 40.802 53.833 11.746 1.00 0.00 C ATOM 115 C THR A 8 41.818 54.194 12.776 1.00 0.00 C ATOM 116 O THR A 8 41.305 54.682 13.787 1.00 0.00 O ATOM 117 CB THR A 8 40.451 55.042 10.937 1.00 0.00 C ATOM 118 CG2 THR A 8 40.207 54.618 9.474 1.00 0.00 C ATOM 0 H THR A 8 39.551 53.666 13.352 1.00 0.00 H new ATOM 0 HA THR A 8 41.145 53.129 10.988 1.00 0.00 H new ATOM 0 HG21 THR A 8 39.951 55.495 8.879 1.00 0.00 H new ATOM 0 HG22 THR A 8 41.110 54.159 9.073 1.00 0.00 H new ATOM 0 HG23 THR A 8 39.387 53.901 9.435 1.00 0.00 H new ATOM 125 N PRO A 9 43.092 54.005 12.628 1.00 0.00 N ATOM 126 CA PRO A 9 43.968 54.334 13.723 1.00 0.00 C ATOM 127 C PRO A 9 44.154 55.793 13.962 1.00 0.00 C ATOM 128 O PRO A 9 44.534 56.145 15.074 1.00 0.00 O ATOM 129 CB PRO A 9 45.331 53.794 13.273 1.00 0.00 C ATOM 130 CG PRO A 9 44.970 52.543 12.452 1.00 0.00 C ATOM 131 CD PRO A 9 43.600 52.891 11.843 1.00 0.00 C ATOM 0 HA PRO A 9 43.551 53.924 14.643 1.00 0.00 H new ATOM 0 HB2 PRO A 9 45.874 54.525 12.673 1.00 0.00 H new ATOM 0 HB3 PRO A 9 45.965 53.546 14.124 1.00 0.00 H new ATOM 0 HG2 PRO A 9 45.713 52.343 11.680 1.00 0.00 H new ATOM 0 HG3 PRO A 9 44.915 51.654 13.080 1.00 0.00 H new ATOM 0 HD2 PRO A 9 43.697 53.164 10.792 1.00 0.00 H new ATOM 0 HD3 PRO A 9 42.923 52.038 11.890 1.00 0.00 H new ATOM 139 N GLY A 10 43.844 56.571 12.906 1.00 0.00 N ATOM 140 CA GLY A 10 43.965 57.998 12.941 1.00 0.00 C ATOM 141 C GLY A 10 42.758 58.678 12.405 1.00 0.00 C ATOM 142 O GLY A 10 42.833 59.451 11.450 1.00 0.00 O ATOM 0 H GLY A 10 43.505 56.205 12.016 1.00 0.00 H new ATOM 0 HA2 GLY A 10 44.136 58.321 13.968 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.838 58.301 12.362 1.00 0.00 H new ATOM 146 N CYS A 11 41.558 58.239 12.839 1.00 0.00 N ATOM 147 CA CYS A 11 40.385 58.187 12.031 1.00 0.00 C ATOM 148 C CYS A 11 39.620 59.409 11.642 1.00 0.00 C ATOM 149 O CYS A 11 39.106 59.505 10.537 1.00 0.00 O ATOM 150 CB CYS A 11 39.449 57.089 12.561 1.00 0.00 C ATOM 151 SG CYS A 11 38.878 55.865 11.342 1.00 0.00 S ATOM 0 H CYS A 11 41.405 57.908 13.792 1.00 0.00 H new ATOM 0 HA CYS A 11 40.830 57.977 11.059 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.962 56.560 13.364 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.575 57.567 13.002 1.00 0.00 H new ATOM 156 N VAL A 12 39.317 60.336 12.563 1.00 0.00 N ATOM 157 CA VAL A 12 40.163 60.881 13.585 1.00 0.00 C ATOM 158 C VAL A 12 40.109 60.169 14.888 1.00 0.00 C ATOM 159 O VAL A 12 39.047 59.709 15.299 1.00 0.00 O ATOM 160 CB VAL A 12 39.864 62.342 13.703 1.00 0.00 C ATOM 161 CG1 VAL A 12 39.912 63.049 12.338 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.574 62.693 14.472 1.00 0.00 C ATOM 0 H VAL A 12 38.384 60.747 12.597 1.00 0.00 H new ATOM 0 HA VAL A 12 41.199 60.734 13.280 1.00 0.00 H new ATOM 0 HB VAL A 12 40.671 62.728 14.326 1.00 0.00 H new ATOM 0 HG11 VAL A 12 39.689 64.108 12.469 1.00 0.00 H new ATOM 0 HG12 VAL A 12 40.906 62.938 11.906 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.174 62.603 11.671 1.00 0.00 H new ATOM 0 HG21 VAL A 12 38.450 63.776 14.500 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.717 62.243 13.970 1.00 0.00 H new ATOM 0 HG23 VAL A 12 38.641 62.309 15.490 1.00 0.00 H new ATOM 172 N THR A 13 41.225 60.070 15.641 1.00 0.00 N ATOM 173 CA THR A 13 41.184 59.806 17.049 1.00 0.00 C ATOM 174 C THR A 13 41.130 61.040 17.873 1.00 0.00 C ATOM 175 O THR A 13 41.310 61.045 19.096 1.00 0.00 O ATOM 176 CB THR A 13 42.183 58.746 17.404 1.00 0.00 C ATOM 177 CG2 THR A 13 41.830 57.505 16.572 1.00 0.00 C ATOM 0 H THR A 13 42.168 60.175 15.266 1.00 0.00 H new ATOM 0 HA THR A 13 40.229 59.359 17.326 1.00 0.00 H new ATOM 0 HG21 THR A 13 42.533 56.703 16.798 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.819 57.179 16.815 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.887 57.750 15.511 1.00 0.00 H new ATOM 184 N GLY A 14 40.878 62.142 17.150 1.00 0.00 N ATOM 185 CA GLY A 14 40.486 63.384 17.763 1.00 0.00 C ATOM 186 C GLY A 14 41.735 64.147 18.043 1.00 0.00 C ATOM 187 O GLY A 14 41.646 65.316 18.425 1.00 0.00 O ATOM 0 H GLY A 14 40.944 62.180 16.133 1.00 0.00 H new ATOM 0 HA2 GLY A 14 39.829 63.949 17.102 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.932 63.201 18.683 1.00 0.00 H new ATOM 191 N VAL A 15 42.899 63.515 17.842 1.00 0.00 N ATOM 192 CA VAL A 15 44.187 64.124 17.976 1.00 0.00 C ATOM 193 C VAL A 15 44.655 65.048 16.902 1.00 0.00 C ATOM 194 O VAL A 15 45.290 66.038 17.264 1.00 0.00 O ATOM 195 CB VAL A 15 45.253 63.197 18.472 1.00 0.00 C ATOM 196 CG1 VAL A 15 45.780 62.330 17.322 1.00 0.00 C ATOM 197 CG2 VAL A 15 46.341 63.962 19.261 1.00 0.00 C ATOM 0 H VAL A 15 42.949 62.532 17.573 1.00 0.00 H new ATOM 0 HA VAL A 15 43.978 64.832 18.778 1.00 0.00 H new ATOM 0 HB VAL A 15 44.828 62.502 19.196 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.555 61.661 17.696 1.00 0.00 H new ATOM 0 HG12 VAL A 15 44.962 61.742 16.906 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.198 62.971 16.546 1.00 0.00 H new ATOM 0 HG21 VAL A 15 47.100 63.261 19.607 1.00 0.00 H new ATOM 0 HG22 VAL A 15 46.804 64.707 18.614 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.887 64.458 20.119 1.00 0.00 H new ATOM 207 N LEU A 16 44.478 64.913 15.575 1.00 0.00 N ATOM 208 CA LEU A 16 43.408 64.280 14.881 1.00 0.00 C ATOM 209 C LEU A 16 43.846 62.918 14.466 1.00 0.00 C ATOM 210 O LEU A 16 43.173 61.911 14.692 1.00 0.00 O ATOM 211 CB LEU A 16 42.808 65.183 13.798 1.00 0.00 C ATOM 212 CG LEU A 16 41.881 66.326 14.267 1.00 0.00 C ATOM 213 CD1 LEU A 16 42.446 67.410 15.187 1.00 0.00 C ATOM 214 CD2 LEU A 16 41.317 67.002 13.002 1.00 0.00 C ATOM 0 H LEU A 16 45.165 65.292 14.923 1.00 0.00 H new ATOM 0 HA LEU A 16 42.550 64.123 15.534 1.00 0.00 H new ATOM 0 HB2 LEU A 16 43.629 65.624 13.233 1.00 0.00 H new ATOM 0 HB3 LEU A 16 42.246 64.554 13.107 1.00 0.00 H new ATOM 0 HG LEU A 16 41.147 65.831 14.903 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.665 68.133 15.420 1.00 0.00 H new ATOM 0 HD12 LEU A 16 42.804 66.954 16.110 1.00 0.00 H new ATOM 0 HD13 LEU A 16 43.272 67.916 14.688 1.00 0.00 H new ATOM 0 HD21 LEU A 16 40.655 67.818 13.290 1.00 0.00 H new ATOM 0 HD22 LEU A 16 42.138 67.395 12.403 1.00 0.00 H new ATOM 0 HD23 LEU A 16 40.759 66.271 12.417 1.00 0.00 H new ATOM 226 N GLN A 17 45.132 62.880 14.068 1.00 0.00 N ATOM 227 CA GLN A 17 45.636 61.787 13.288 1.00 0.00 C ATOM 228 C GLN A 17 46.859 61.245 13.948 1.00 0.00 C ATOM 229 O GLN A 17 47.584 61.958 14.640 1.00 0.00 O ATOM 230 CB GLN A 17 45.934 62.105 11.811 1.00 0.00 C ATOM 231 CG GLN A 17 47.032 63.142 11.539 1.00 0.00 C ATOM 232 CD GLN A 17 47.650 62.981 10.163 1.00 0.00 C ATOM 233 OE1 GLN A 17 48.666 62.306 10.029 1.00 0.00 O ATOM 234 NE2 GLN A 17 47.038 63.631 9.127 1.00 0.00 N ATOM 0 H GLN A 17 45.820 63.601 14.284 1.00 0.00 H new ATOM 0 HA GLN A 17 44.832 61.052 13.255 1.00 0.00 H new ATOM 0 HB2 GLN A 17 46.211 61.176 11.312 1.00 0.00 H new ATOM 0 HB3 GLN A 17 45.013 62.454 11.345 1.00 0.00 H new ATOM 0 HG2 GLN A 17 46.613 64.144 11.631 1.00 0.00 H new ATOM 0 HG3 GLN A 17 47.810 63.051 12.297 1.00 0.00 H new ATOM 0 HE21 GLN A 17 46.194 64.179 9.296 1.00 0.00 H new ATOM 0 HE22 GLN A 17 47.425 63.568 8.185 1.00 0.00 H new HETATM 243 N MDH A 18 47.003 59.908 13.941 1.00 0.00 N HETATM 244 CA MDH A 18 47.973 59.244 14.645 1.00 0.00 C HETATM 245 C MDH A 18 47.772 59.055 16.101 1.00 0.00 C HETATM 246 O MDH A 18 48.459 59.613 16.960 1.00 0.00 O HETATM 247 CB MDH A 18 48.505 57.958 14.077 1.00 0.00 C HETATM 248 CG MDH A 18 47.561 56.934 13.527 1.00 0.00 C HETATM 0 HG3 MDH A 18 46.877 56.611 14.312 1.00 0.00 H new HETATM 0 HG2 MDH A 18 46.992 57.368 12.705 1.00 0.00 H new HETATM 0 HG1 MDH A 18 48.126 56.076 13.163 1.00 0.00 H new HETATM 0 HB MDH A 18 49.579 57.771 14.065 1.00 0.00 H new ATOM 254 N CYS A 19 46.709 58.350 16.538 1.00 0.00 N ATOM 255 CA CYS A 19 46.259 58.253 17.887 1.00 0.00 C ATOM 256 C CYS A 19 46.965 57.281 18.780 1.00 0.00 C ATOM 257 O CYS A 19 47.026 57.470 19.990 1.00 0.00 O ATOM 258 CB CYS A 19 44.758 57.931 17.933 1.00 0.00 C ATOM 259 SG CYS A 19 43.883 59.230 17.010 1.00 0.00 S ATOM 0 H CYS A 19 46.126 57.811 15.898 1.00 0.00 H new ATOM 0 HA CYS A 19 46.496 59.239 18.286 1.00 0.00 H new ATOM 0 HB2 CYS A 19 44.563 56.953 17.493 1.00 0.00 H new ATOM 0 HB3 CYS A 19 44.407 57.892 18.964 1.00 0.00 H new ATOM 264 N PHE A 20 47.578 56.259 18.159 1.00 0.00 N ATOM 265 CA PHE A 20 48.522 55.469 18.880 1.00 0.00 C ATOM 266 C PHE A 20 49.683 55.179 17.991 1.00 0.00 C ATOM 267 O PHE A 20 49.557 54.959 16.791 1.00 0.00 O ATOM 268 CB PHE A 20 47.782 54.226 19.390 1.00 0.00 C ATOM 269 CG PHE A 20 48.463 53.515 20.509 1.00 0.00 C ATOM 270 CD1 PHE A 20 47.931 53.590 21.769 1.00 0.00 C ATOM 271 CD2 PHE A 20 49.497 52.631 20.281 1.00 0.00 C ATOM 272 CE1 PHE A 20 48.315 52.719 22.771 1.00 0.00 C ATOM 273 CE2 PHE A 20 49.984 51.888 21.336 1.00 0.00 C ATOM 274 CZ PHE A 20 49.421 51.922 22.581 1.00 0.00 C ATOM 0 H PHE A 20 47.427 55.986 17.188 1.00 0.00 H new ATOM 0 HA PHE A 20 48.935 55.979 19.750 1.00 0.00 H new ATOM 0 HB2 PHE A 20 46.785 54.521 19.718 1.00 0.00 H new ATOM 0 HB3 PHE A 20 47.652 53.531 18.561 1.00 0.00 H new ATOM 0 HD1 PHE A 20 47.193 54.349 21.985 1.00 0.00 H new ATOM 0 HD2 PHE A 20 49.918 52.522 19.293 1.00 0.00 H new ATOM 0 HE1 PHE A 20 47.754 52.664 23.692 1.00 0.00 H new ATOM 0 HE2 PHE A 20 50.843 51.255 21.172 1.00 0.00 H new ATOM 0 HZ PHE A 20 49.832 51.340 23.393 1.00 0.00 H new ATOM 284 N ILE A 21 50.904 55.160 18.561 1.00 0.00 N ATOM 285 CA ILE A 21 52.188 54.832 18.014 1.00 0.00 C ATOM 286 C ILE A 21 52.582 53.588 18.732 1.00 0.00 C ATOM 287 O ILE A 21 52.693 53.527 19.953 1.00 0.00 O ATOM 288 CB ILE A 21 53.173 55.907 18.360 1.00 0.00 C ATOM 289 CG1 ILE A 21 52.594 57.245 17.870 1.00 0.00 C ATOM 290 CG2 ILE A 21 54.548 55.539 17.789 1.00 0.00 C ATOM 291 CD1 ILE A 21 53.537 58.436 18.000 1.00 0.00 C ATOM 0 H ILE A 21 50.998 55.411 19.545 1.00 0.00 H new ATOM 0 HA ILE A 21 52.162 54.722 16.930 1.00 0.00 H new ATOM 0 HB ILE A 21 53.333 56.009 19.433 1.00 0.00 H new ATOM 0 HG12 ILE A 21 52.307 57.139 16.824 1.00 0.00 H new ATOM 0 HG13 ILE A 21 51.683 57.458 18.430 1.00 0.00 H new ATOM 0 HG21 ILE A 21 55.267 56.319 18.039 1.00 0.00 H new ATOM 0 HG22 ILE A 21 54.878 54.592 18.216 1.00 0.00 H new ATOM 0 HG23 ILE A 21 54.478 55.444 16.705 1.00 0.00 H new ATOM 0 HD11 ILE A 21 53.042 59.334 17.630 1.00 0.00 H new ATOM 0 HD12 ILE A 21 53.805 58.575 19.047 1.00 0.00 H new ATOM 0 HD13 ILE A 21 54.439 58.252 17.416 1.00 0.00 H new ATOM 303 N GLN A 22 52.774 52.521 17.924 1.00 0.00 N ATOM 304 CA GLN A 22 53.331 52.387 16.619 1.00 0.00 C ATOM 305 C GLN A 22 52.442 52.537 15.433 1.00 0.00 C ATOM 306 O GLN A 22 52.934 52.765 14.327 1.00 0.00 O ATOM 307 CB GLN A 22 54.036 51.028 16.550 1.00 0.00 C ATOM 308 CG GLN A 22 54.973 50.650 15.401 1.00 0.00 C ATOM 309 CD GLN A 22 56.163 51.572 15.184 1.00 0.00 C ATOM 310 OE1 GLN A 22 57.172 51.415 15.869 1.00 0.00 O ATOM 311 NE2 GLN A 22 56.083 52.545 14.230 1.00 0.00 N ATOM 0 H GLN A 22 52.483 51.603 18.259 1.00 0.00 H new ATOM 0 HA GLN A 22 53.989 53.251 16.526 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.613 50.928 17.470 1.00 0.00 H new ATOM 0 HB3 GLN A 22 53.255 50.269 16.579 1.00 0.00 H new ATOM 0 HG2 GLN A 22 55.347 49.642 15.579 1.00 0.00 H new ATOM 0 HG3 GLN A 22 54.391 50.616 14.480 1.00 0.00 H new ATOM 0 HE21 GLN A 22 55.232 52.649 13.678 1.00 0.00 H new ATOM 0 HE22 GLN A 22 56.875 53.168 14.069 1.00 0.00 H new ATOM 320 N THR A 23 51.103 52.546 15.585 1.00 0.00 N ATOM 321 CA THR A 23 50.133 52.309 14.552 1.00 0.00 C ATOM 322 C THR A 23 49.835 53.511 13.719 1.00 0.00 C ATOM 323 O THR A 23 49.040 53.491 12.788 1.00 0.00 O ATOM 324 CB THR A 23 48.978 51.458 14.982 1.00 0.00 C ATOM 325 CG2 THR A 23 48.062 52.292 15.884 1.00 0.00 C ATOM 0 H THR A 23 50.668 52.731 16.489 1.00 0.00 H new ATOM 0 HA THR A 23 50.614 51.655 13.824 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.216 51.684 16.205 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.620 52.628 16.758 1.00 0.00 H new ATOM 0 HG23 THR A 23 47.698 53.158 15.331 1.00 0.00 H new ATOM 332 N ALA A 24 50.663 54.529 14.001 1.00 0.00 N ATOM 333 CA ALA A 24 51.015 55.535 13.052 1.00 0.00 C ATOM 334 C ALA A 24 51.876 55.075 11.925 1.00 0.00 C ATOM 335 O ALA A 24 51.833 55.742 10.891 1.00 0.00 O ATOM 336 CB ALA A 24 51.768 56.722 13.690 1.00 0.00 C ATOM 0 H ALA A 24 51.100 54.656 14.914 1.00 0.00 H new ATOM 0 HA ALA A 24 50.038 55.827 12.667 1.00 0.00 H new ATOM 0 HB1 ALA A 24 52.010 57.455 12.921 1.00 0.00 H new ATOM 0 HB2 ALA A 24 51.139 57.186 14.449 1.00 0.00 H new ATOM 0 HB3 ALA A 24 52.688 56.363 14.151 1.00 0.00 H new ATOM 342 N THR A 25 52.463 53.871 11.942 1.00 0.00 N ATOM 343 CA THR A 25 52.138 52.874 10.974 1.00 0.00 C ATOM 344 C THR A 25 51.757 51.552 11.560 1.00 0.00 C ATOM 345 O THR A 25 52.555 50.813 12.140 1.00 0.00 O ATOM 346 CB THR A 25 53.127 52.675 9.871 1.00 0.00 C ATOM 347 CG2 THR A 25 53.897 53.949 9.459 1.00 0.00 C ATOM 0 H THR A 25 53.164 53.586 12.626 1.00 0.00 H new ATOM 0 HA THR A 25 51.256 53.317 10.512 1.00 0.00 H new ATOM 0 HG21 THR A 25 54.591 53.710 8.654 1.00 0.00 H new ATOM 0 HG22 THR A 25 53.191 54.706 9.117 1.00 0.00 H new ATOM 0 HG23 THR A 25 54.452 54.331 10.315 1.00 0.00 H new ATOM 354 N CYS A 26 50.489 51.150 11.401 1.00 0.00 N ATOM 355 CA CYS A 26 49.920 49.855 11.570 1.00 0.00 C ATOM 356 C CYS A 26 48.916 49.950 10.467 1.00 0.00 C ATOM 357 O CYS A 26 48.540 51.036 10.024 1.00 0.00 O ATOM 358 CB CYS A 26 49.209 49.545 12.899 1.00 0.00 C ATOM 359 SG CYS A 26 48.051 50.761 13.586 1.00 0.00 S ATOM 0 H CYS A 26 49.775 51.822 11.118 1.00 0.00 H new ATOM 0 HA CYS A 26 50.672 49.066 11.563 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.665 48.610 12.770 1.00 0.00 H new ATOM 0 HB3 CYS A 26 49.979 49.365 13.649 1.00 0.00 H new ATOM 364 N ASN A 27 48.526 48.829 9.851 1.00 0.00 N ATOM 365 CA ASN A 27 48.286 48.621 8.451 1.00 0.00 C ATOM 366 C ASN A 27 49.538 48.751 7.661 1.00 0.00 C ATOM 367 O ASN A 27 49.674 48.117 6.614 1.00 0.00 O ATOM 368 CB ASN A 27 47.242 49.498 7.732 1.00 0.00 C ATOM 369 CG ASN A 27 45.960 49.505 8.550 1.00 0.00 C ATOM 370 OD1 ASN A 27 45.396 48.426 8.742 1.00 0.00 O ATOM 371 ND2 ASN A 27 45.484 50.693 9.012 1.00 0.00 N ATOM 0 H ASN A 27 48.360 47.976 10.385 1.00 0.00 H new ATOM 0 HA ASN A 27 47.869 47.615 8.480 1.00 0.00 H new ATOM 0 HB2 ASN A 27 47.620 50.514 7.614 1.00 0.00 H new ATOM 0 HB3 ASN A 27 47.049 49.111 6.731 1.00 0.00 H new ATOM 0 HD21 ASN A 27 44.617 50.721 9.548 1.00 0.00 H new ATOM 0 HD22 ASN A 27 45.994 51.555 8.822 1.00 0.00 H new ATOM 378 N CYS A 28 50.591 49.486 8.062 1.00 0.00 N ATOM 379 CA CYS A 28 51.978 49.280 7.795 1.00 0.00 C ATOM 380 C CYS A 28 52.460 47.995 8.366 1.00 0.00 C ATOM 381 O CYS A 28 53.336 47.307 7.829 1.00 0.00 O ATOM 382 CB CYS A 28 52.833 50.353 8.490 1.00 0.00 C ATOM 383 SG CYS A 28 52.275 52.084 8.375 1.00 0.00 S ATOM 0 H CYS A 28 50.449 50.316 8.637 1.00 0.00 H new ATOM 0 HA CYS A 28 52.075 49.304 6.710 1.00 0.00 H new ATOM 0 HB2 CYS A 28 52.905 50.093 9.546 1.00 0.00 H new ATOM 0 HB3 CYS A 28 53.841 50.297 8.079 1.00 0.00 H new ATOM 388 N HIS A 29 51.977 47.647 9.573 1.00 0.00 N ATOM 389 CA HIS A 29 52.670 46.831 10.512 1.00 0.00 C ATOM 390 C HIS A 29 51.637 46.295 11.438 1.00 0.00 C ATOM 391 O HIS A 29 50.478 46.684 11.335 1.00 0.00 O ATOM 392 CB HIS A 29 53.741 47.630 11.281 1.00 0.00 C ATOM 393 CG HIS A 29 54.532 46.903 12.332 1.00 0.00 C ATOM 394 ND1 HIS A 29 55.031 45.673 11.975 1.00 0.00 N ATOM 395 CD2 HIS A 29 54.727 47.156 13.655 1.00 0.00 C ATOM 396 CE1 HIS A 29 55.563 45.194 13.087 1.00 0.00 C ATOM 397 NE2 HIS A 29 55.392 46.043 14.143 1.00 0.00 N ATOM 0 H HIS A 29 51.062 47.950 9.905 1.00 0.00 H new ATOM 0 HA HIS A 29 53.205 46.028 10.004 1.00 0.00 H new ATOM 0 HB2 HIS A 29 54.443 48.036 10.553 1.00 0.00 H new ATOM 0 HB3 HIS A 29 53.249 48.478 11.758 1.00 0.00 H new ATOM 0 HD2 HIS A 29 54.428 48.035 14.206 1.00 0.00 H new ATOM 0 HE1 HIS A 29 56.072 44.244 13.152 1.00 0.00 H new ATOM 0 HE2 HIS A 29 55.695 45.888 15.104 1.00 0.00 H new ATOM 405 N ILE A 30 52.102 45.444 12.372 1.00 0.00 N ATOM 406 CA ILE A 30 51.333 45.067 13.516 1.00 0.00 C ATOM 407 C ILE A 30 50.728 46.214 14.253 1.00 0.00 C ATOM 408 O ILE A 30 51.337 47.246 14.551 1.00 0.00 O ATOM 409 CB ILE A 30 52.147 44.167 14.403 1.00 0.00 C ATOM 410 CG1 ILE A 30 52.730 42.996 13.587 1.00 0.00 C ATOM 411 CG2 ILE A 30 51.330 43.658 15.603 1.00 0.00 C ATOM 412 CD1 ILE A 30 51.701 42.046 12.980 1.00 0.00 C ATOM 0 H ILE A 30 53.025 45.012 12.331 1.00 0.00 H new ATOM 0 HA ILE A 30 50.469 44.511 13.152 1.00 0.00 H new ATOM 0 HB ILE A 30 52.973 44.752 14.807 1.00 0.00 H new ATOM 0 HG12 ILE A 30 53.341 43.405 12.782 1.00 0.00 H new ATOM 0 HG13 ILE A 30 53.395 42.421 14.232 1.00 0.00 H new ATOM 0 HG21 ILE A 30 51.954 43.011 16.220 1.00 0.00 H new ATOM 0 HG22 ILE A 30 50.989 44.506 16.197 1.00 0.00 H new ATOM 0 HG23 ILE A 30 50.468 43.096 15.244 1.00 0.00 H new ATOM 0 HD11 ILE A 30 52.214 41.259 12.427 1.00 0.00 H new ATOM 0 HD12 ILE A 30 51.104 41.600 13.775 1.00 0.00 H new ATOM 0 HD13 ILE A 30 51.050 42.599 12.303 1.00 0.00 H new HETATM 424 N DHA A 31 49.408 46.109 14.484 1.00 0.00 N HETATM 425 CA DHA A 31 48.579 46.788 15.327 1.00 0.00 C HETATM 426 CB DHA A 31 47.164 46.972 14.854 1.00 0.00 C HETATM 427 C DHA A 31 48.828 47.305 16.697 1.00 0.00 C HETATM 428 O DHA A 31 48.096 46.998 17.633 1.00 0.00 O HETATM 0 HB2 DHA A 31 46.446 47.505 15.477 1.00 0.00 H new HETATM 0 HB1 DHA A 31 46.856 46.572 13.888 1.00 0.00 H new HETATM 0 H DHA A 31 49.055 45.761 13.593 1.00 0.00 H new ATOM 432 N LYS A 32 49.901 48.092 16.913 1.00 0.00 N ATOM 433 CA LYS A 32 50.421 48.360 18.213 1.00 0.00 C ATOM 434 C LYS A 32 51.208 49.665 18.332 1.00 0.00 C ATOM 435 O LYS A 32 50.748 50.623 17.652 1.00 0.00 O ATOM 436 CB LYS A 32 51.239 47.153 18.707 1.00 0.00 C ATOM 437 CG LYS A 32 52.333 46.532 17.847 1.00 0.00 C ATOM 438 CD LYS A 32 53.612 47.341 17.573 1.00 0.00 C ATOM 439 CE LYS A 32 54.542 47.279 18.784 1.00 0.00 C ATOM 440 NZ LYS A 32 54.199 48.279 19.818 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 52.175 49.831 19.123 1.00 0.00 O ATOM 0 H LYS A 32 50.417 48.551 16.162 1.00 0.00 H new ATOM 0 HA LYS A 32 49.559 48.510 18.863 1.00 0.00 H new ATOM 0 HB2 LYS A 32 51.704 47.448 19.648 1.00 0.00 H new ATOM 0 HB3 LYS A 32 50.528 46.360 18.937 1.00 0.00 H new ATOM 0 HG2 LYS A 32 52.630 45.595 18.318 1.00 0.00 H new ATOM 0 HG3 LYS A 32 51.891 46.278 16.884 1.00 0.00 H new ATOM 0 HD2 LYS A 32 54.120 46.946 16.694 1.00 0.00 H new ATOM 0 HD3 LYS A 32 53.356 48.378 17.354 1.00 0.00 H new ATOM 0 HE2 LYS A 32 54.498 46.281 19.220 1.00 0.00 H new ATOM 0 HE3 LYS A 32 55.569 47.438 18.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 55.072 48.660 20.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.655 49.053 19.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 53.628 47.828 20.561 1.00 0.00 H new TER 455 LYS A 32