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= 0.905 K(o=2.3,f=-13!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -178:sc= 1.41 (180deg=0.324) USER MOD Single : A 1 TRP N :NH3+ -132:sc= 1.28 (180deg=0.382) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.078) USER MOD Single : A 17 GLN : amide:sc= -0.273 X(o=-0.27,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= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 35.936 59.600 14.505 1.00 0.00 N ATOM 2 CA TRP A 1 35.636 58.590 15.545 1.00 0.00 C ATOM 3 C TRP A 1 36.836 57.790 15.905 1.00 0.00 C ATOM 4 O TRP A 1 37.636 57.490 15.025 1.00 0.00 O ATOM 5 CB TRP A 1 34.426 57.710 15.195 1.00 0.00 C ATOM 6 CG TRP A 1 33.196 58.550 14.915 1.00 0.00 C ATOM 7 CD1 TRP A 1 32.506 58.800 13.775 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.546 59.340 15.925 1.00 0.00 C ATOM 9 NE1 TRP A 1 31.346 59.480 14.025 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.386 59.870 15.345 1.00 0.00 C ATOM 11 CE3 TRP A 1 32.816 59.550 17.255 1.00 0.00 C ATOM 12 CZ2 TRP A 1 30.576 60.720 16.035 1.00 0.00 C ATOM 13 CZ3 TRP A 1 31.886 60.240 17.985 1.00 0.00 C ATOM 14 CH2 TRP A 1 30.796 60.840 17.395 1.00 0.00 C ATOM 0 H1 TRP A 1 35.549 60.521 14.794 1.00 0.00 H new ATOM 0 H2 TRP A 1 36.966 59.679 14.385 1.00 0.00 H new ATOM 0 H3 TRP A 1 35.504 59.310 13.605 1.00 0.00 H new ATOM 0 HA TRP A 1 35.348 59.146 16.437 1.00 0.00 H new ATOM 0 HB2 TRP A 1 34.658 57.099 14.322 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.222 57.025 16.018 1.00 0.00 H new ATOM 0 HD1 TRP A 1 32.832 58.499 12.790 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.594 59.663 13.360 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.726 59.185 17.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 29.794 61.277 15.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 32.011 60.316 19.055 1.00 0.00 H new ATOM 0 HH2 TRP A 1 30.106 61.410 18.000 1.00 0.00 H new ATOM 27 N LYS A 2 36.966 57.380 17.175 1.00 0.00 N ATOM 28 CA LYS A 2 38.156 56.700 17.575 1.00 0.00 C ATOM 29 C LYS A 2 38.396 55.300 17.135 1.00 0.00 C ATOM 30 O LYS A 2 39.496 54.890 16.795 1.00 0.00 O ATOM 31 CB LYS A 2 38.146 56.700 19.115 1.00 0.00 C ATOM 32 CG LYS A 2 38.036 58.110 19.695 1.00 0.00 C ATOM 33 CD LYS A 2 38.446 58.160 21.175 1.00 0.00 C ATOM 34 CE LYS A 2 38.786 59.510 21.815 1.00 0.00 C ATOM 35 NZ LYS A 2 39.076 59.400 23.265 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.270 57.513 17.908 1.00 0.00 H new ATOM 0 HA LYS A 2 38.955 57.248 17.076 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.310 56.097 19.471 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.058 56.229 19.482 1.00 0.00 H new ATOM 0 HG2 LYS A 2 38.668 58.788 19.121 1.00 0.00 H new ATOM 0 HG3 LYS A 2 37.011 58.465 19.591 1.00 0.00 H new ATOM 0 HD2 LYS A 2 37.635 57.718 21.754 1.00 0.00 H new ATOM 0 HD3 LYS A 2 39.314 57.512 21.296 1.00 0.00 H new ATOM 0 HE2 LYS A 2 39.649 59.941 21.308 1.00 0.00 H new ATOM 0 HE3 LYS A 2 37.953 60.198 21.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 39.299 60.341 23.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 38.245 59.015 23.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 39.888 58.766 23.410 1.00 0.00 H new ATOM 49 N SER A 3 37.296 54.520 17.115 1.00 0.00 N ATOM 50 CA SER A 3 37.206 53.160 16.695 1.00 0.00 C ATOM 51 C SER A 3 38.296 52.310 17.235 1.00 0.00 C ATOM 52 O SER A 3 39.096 51.770 16.475 1.00 0.00 O ATOM 53 CB SER A 3 36.706 52.830 15.275 1.00 0.00 C ATOM 0 H SER A 3 36.392 54.880 17.422 1.00 0.00 H new ATOM 0 HA SER A 3 36.295 52.839 17.201 1.00 0.00 H new ATOM 58 N GLN A 4 38.406 52.270 18.575 1.00 0.00 N ATOM 59 CA GLN A 4 39.306 51.580 19.455 1.00 0.00 C ATOM 60 C GLN A 4 40.616 52.290 19.465 1.00 0.00 C ATOM 61 O GLN A 4 41.556 51.810 20.075 1.00 0.00 O ATOM 62 CB GLN A 4 39.416 50.070 19.195 1.00 0.00 C ATOM 63 CG GLN A 4 38.086 49.350 19.355 1.00 0.00 C ATOM 64 CD GLN A 4 37.846 49.110 20.845 1.00 0.00 C ATOM 65 OE1 GLN A 4 36.956 49.650 21.505 1.00 0.00 O ATOM 66 NE2 GLN A 4 38.706 48.250 21.435 1.00 0.00 N ATOM 0 H GLN A 4 37.748 52.817 19.130 1.00 0.00 H new ATOM 0 HA GLN A 4 38.886 51.613 20.460 1.00 0.00 H new ATOM 0 HB2 GLN A 4 39.795 49.906 18.186 1.00 0.00 H new ATOM 0 HB3 GLN A 4 40.143 49.639 19.883 1.00 0.00 H new ATOM 0 HG2 GLN A 4 37.278 49.947 18.932 1.00 0.00 H new ATOM 0 HG3 GLN A 4 38.100 48.403 18.815 1.00 0.00 H new ATOM 0 HE21 GLN A 4 39.441 47.806 20.885 1.00 0.00 H new ATOM 0 HE22 GLN A 4 38.620 48.045 22.431 1.00 0.00 H new HETATM 75 N DHA A 5 40.706 53.430 18.745 1.00 0.00 N HETATM 76 CA DHA A 5 41.846 54.160 18.545 1.00 0.00 C HETATM 77 CB DHA A 5 42.136 55.290 19.495 1.00 0.00 C HETATM 78 C DHA A 5 42.486 54.160 17.215 1.00 0.00 C HETATM 79 O DHA A 5 43.526 54.780 17.005 1.00 0.00 O HETATM 0 HB2 DHA A 5 43.035 55.893 19.366 1.00 0.00 H new HETATM 0 HB1 DHA A 5 41.447 55.506 20.312 1.00 0.00 H new ATOM 83 N PHE A 6 41.956 53.250 16.365 1.00 0.00 N ATOM 84 CA PHE A 6 42.536 52.910 15.105 1.00 0.00 C ATOM 85 C PHE A 6 41.596 52.180 14.205 1.00 0.00 C ATOM 86 O PHE A 6 41.906 51.080 13.755 1.00 0.00 O ATOM 87 CB PHE A 6 43.846 52.120 15.285 1.00 0.00 C ATOM 88 CG PHE A 6 43.886 51.240 16.485 1.00 0.00 C ATOM 89 CD1 PHE A 6 43.036 50.160 16.575 1.00 0.00 C ATOM 90 CD2 PHE A 6 44.576 51.590 17.625 1.00 0.00 C ATOM 91 CE1 PHE A 6 42.866 49.520 17.775 1.00 0.00 C ATOM 92 CE2 PHE A 6 44.496 50.890 18.805 1.00 0.00 C ATOM 93 CZ PHE A 6 43.586 49.860 18.895 1.00 0.00 C ATOM 0 H PHE A 6 41.097 52.738 16.567 1.00 0.00 H new ATOM 0 HA PHE A 6 42.766 53.856 14.615 1.00 0.00 H new ATOM 0 HB2 PHE A 6 44.009 51.508 14.398 1.00 0.00 H new ATOM 0 HB3 PHE A 6 44.674 52.826 15.342 1.00 0.00 H new ATOM 0 HD1 PHE A 6 42.503 49.817 15.700 1.00 0.00 H new ATOM 0 HD2 PHE A 6 45.214 52.461 17.589 1.00 0.00 H new ATOM 0 HE1 PHE A 6 42.142 48.722 17.843 1.00 0.00 H new ATOM 0 HE2 PHE A 6 45.131 51.141 19.641 1.00 0.00 H new ATOM 0 HZ PHE A 6 43.441 49.331 19.825 1.00 0.00 H new ATOM 103 N CYS A 7 40.616 52.960 13.735 1.00 0.00 N ATOM 104 CA CYS A 7 39.726 52.400 12.765 1.00 0.00 C ATOM 105 C CYS A 7 39.606 53.360 11.635 1.00 0.00 C ATOM 106 O CYS A 7 39.426 53.130 10.435 1.00 0.00 O ATOM 107 CB CYS A 7 38.376 52.180 13.455 1.00 0.00 C ATOM 108 SG CYS A 7 37.826 53.750 14.195 1.00 0.00 S ATOM 0 H CYS A 7 40.439 53.928 14.004 1.00 0.00 H new ATOM 0 HA CYS A 7 40.088 51.450 12.373 1.00 0.00 H new ATOM 0 HB2 CYS A 7 37.639 51.824 12.735 1.00 0.00 H new ATOM 0 HB3 CYS A 7 38.467 51.413 14.224 1.00 0.00 H new ATOM 113 N THR A 8 39.916 54.610 12.035 1.00 0.00 N ATOM 114 CA THR A 8 40.946 55.280 11.305 1.00 0.00 C ATOM 115 C THR A 8 41.906 55.760 12.345 1.00 0.00 C ATOM 116 O THR A 8 41.436 56.110 13.425 1.00 0.00 O ATOM 117 CB THR A 8 40.616 56.400 10.355 1.00 0.00 C ATOM 118 CG2 THR A 8 40.466 55.830 8.935 1.00 0.00 C ATOM 0 H THR A 8 39.489 55.124 12.806 1.00 0.00 H new ATOM 0 HA THR A 8 41.314 54.542 10.593 1.00 0.00 H new ATOM 0 HG21 THR A 8 40.227 56.637 8.242 1.00 0.00 H new ATOM 0 HG22 THR A 8 41.400 55.357 8.632 1.00 0.00 H new ATOM 0 HG23 THR A 8 39.664 55.091 8.922 1.00 0.00 H new ATOM 125 N PRO A 9 43.196 55.720 12.245 1.00 0.00 N ATOM 126 CA PRO A 9 44.116 55.960 13.325 1.00 0.00 C ATOM 127 C PRO A 9 44.286 57.400 13.665 1.00 0.00 C ATOM 128 O PRO A 9 44.806 57.660 14.745 1.00 0.00 O ATOM 129 CB PRO A 9 45.436 55.400 12.805 1.00 0.00 C ATOM 130 CG PRO A 9 45.396 55.560 11.275 1.00 0.00 C ATOM 131 CD PRO A 9 43.886 55.440 10.995 1.00 0.00 C ATOM 0 HA PRO A 9 43.754 55.499 14.244 1.00 0.00 H new ATOM 0 HB2 PRO A 9 46.282 55.939 13.231 1.00 0.00 H new ATOM 0 HB3 PRO A 9 45.552 54.353 13.084 1.00 0.00 H new ATOM 0 HG2 PRO A 9 45.798 56.520 10.952 1.00 0.00 H new ATOM 0 HG3 PRO A 9 45.971 54.786 10.766 1.00 0.00 H new ATOM 0 HD2 PRO A 9 43.581 56.144 10.220 1.00 0.00 H new ATOM 0 HD3 PRO A 9 43.639 54.442 10.634 1.00 0.00 H new ATOM 139 N GLY A 10 43.956 58.340 12.765 1.00 0.00 N ATOM 140 CA GLY A 10 43.956 59.750 12.955 1.00 0.00 C ATOM 141 C GLY A 10 42.626 60.180 12.455 1.00 0.00 C ATOM 142 O GLY A 10 42.516 61.220 11.805 1.00 0.00 O ATOM 0 H GLY A 10 43.664 58.086 11.821 1.00 0.00 H new ATOM 0 HA2 GLY A 10 44.091 60.011 14.005 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.764 60.227 12.401 1.00 0.00 H new ATOM 146 N CYS A 11 41.526 59.420 12.635 1.00 0.00 N ATOM 147 CA CYS A 11 40.426 59.320 11.735 1.00 0.00 C ATOM 148 C CYS A 11 39.566 60.440 11.255 1.00 0.00 C ATOM 149 O CYS A 11 39.206 60.500 10.085 1.00 0.00 O ATOM 150 CB CYS A 11 39.476 58.160 12.075 1.00 0.00 C ATOM 151 SG CYS A 11 38.996 57.170 10.635 1.00 0.00 S ATOM 0 H CYS A 11 41.403 58.840 13.465 1.00 0.00 H new ATOM 0 HA CYS A 11 41.101 59.213 10.886 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.956 57.511 12.808 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.578 58.562 12.545 1.00 0.00 H new ATOM 156 N VAL A 12 39.086 61.360 12.115 1.00 0.00 N ATOM 157 CA VAL A 12 39.716 61.790 13.325 1.00 0.00 C ATOM 158 C VAL A 12 39.626 60.820 14.445 1.00 0.00 C ATOM 159 O VAL A 12 38.676 60.040 14.505 1.00 0.00 O ATOM 160 CB VAL A 12 39.156 63.110 13.785 1.00 0.00 C ATOM 161 CG1 VAL A 12 39.526 64.230 12.805 1.00 0.00 C ATOM 162 CG2 VAL A 12 37.666 63.040 14.155 1.00 0.00 C ATOM 0 H VAL A 12 38.198 61.834 11.952 1.00 0.00 H new ATOM 0 HA VAL A 12 40.771 61.884 13.066 1.00 0.00 H new ATOM 0 HB VAL A 12 39.634 63.367 14.730 1.00 0.00 H new ATOM 0 HG11 VAL A 12 39.111 65.174 13.158 1.00 0.00 H new ATOM 0 HG12 VAL A 12 40.611 64.313 12.740 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.120 64.001 11.820 1.00 0.00 H new ATOM 0 HG21 VAL A 12 37.325 64.024 14.478 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.090 62.723 13.286 1.00 0.00 H new ATOM 0 HG23 VAL A 12 37.525 62.323 14.964 1.00 0.00 H new ATOM 172 N THR A 13 40.566 60.840 15.405 1.00 0.00 N ATOM 173 CA THR A 13 40.376 60.320 16.725 1.00 0.00 C ATOM 174 C THR A 13 40.236 61.480 17.645 1.00 0.00 C ATOM 175 O THR A 13 40.306 61.300 18.855 1.00 0.00 O ATOM 176 CB THR A 13 41.466 59.370 17.165 1.00 0.00 C ATOM 177 CG2 THR A 13 41.426 58.120 16.275 1.00 0.00 C ATOM 0 H THR A 13 41.495 61.234 15.257 1.00 0.00 H new ATOM 0 HA THR A 13 39.474 59.709 16.740 1.00 0.00 H new ATOM 0 HG21 THR A 13 42.209 57.428 16.584 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.454 57.635 16.372 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.586 58.408 15.236 1.00 0.00 H new ATOM 184 N GLY A 14 40.116 62.720 17.155 1.00 0.00 N ATOM 185 CA GLY A 14 39.896 63.960 17.825 1.00 0.00 C ATOM 186 C GLY A 14 41.126 64.570 18.415 1.00 0.00 C ATOM 187 O GLY A 14 41.056 65.640 19.025 1.00 0.00 O ATOM 0 H GLY A 14 40.183 62.870 16.148 1.00 0.00 H new ATOM 0 HA2 GLY A 14 39.457 64.667 17.121 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.165 63.805 18.619 1.00 0.00 H new ATOM 191 N VAL A 15 42.276 63.890 18.325 1.00 0.00 N ATOM 192 CA VAL A 15 43.566 64.410 18.655 1.00 0.00 C ATOM 193 C VAL A 15 44.056 65.580 17.875 1.00 0.00 C ATOM 194 O VAL A 15 44.526 66.560 18.455 1.00 0.00 O ATOM 195 CB VAL A 15 44.506 63.320 19.065 1.00 0.00 C ATOM 196 CG1 VAL A 15 45.396 62.730 17.955 1.00 0.00 C ATOM 197 CG2 VAL A 15 45.336 63.770 20.275 1.00 0.00 C ATOM 0 H VAL A 15 42.311 62.922 18.004 1.00 0.00 H new ATOM 0 HA VAL A 15 43.462 64.993 19.570 1.00 0.00 H new ATOM 0 HB VAL A 15 43.863 62.483 19.335 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.032 61.951 18.374 1.00 0.00 H new ATOM 0 HG12 VAL A 15 44.768 62.304 17.173 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.019 63.518 17.531 1.00 0.00 H new ATOM 0 HG21 VAL A 15 46.017 62.971 20.567 1.00 0.00 H new ATOM 0 HG22 VAL A 15 45.910 64.658 20.012 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.671 64.001 21.107 1.00 0.00 H new ATOM 207 N LEU A 16 44.096 65.550 16.535 1.00 0.00 N ATOM 208 CA LEU A 16 43.186 64.870 15.655 1.00 0.00 C ATOM 209 C LEU A 16 43.706 63.550 15.175 1.00 0.00 C ATOM 210 O LEU A 16 42.996 62.550 15.175 1.00 0.00 O ATOM 211 CB LEU A 16 42.946 65.820 14.475 1.00 0.00 C ATOM 212 CG LEU A 16 42.046 67.010 14.835 1.00 0.00 C ATOM 213 CD1 LEU A 16 42.636 68.020 15.845 1.00 0.00 C ATOM 214 CD2 LEU A 16 41.726 67.870 13.605 1.00 0.00 C ATOM 0 H LEU A 16 44.825 66.042 16.019 1.00 0.00 H new ATOM 0 HA LEU A 16 42.265 64.634 16.188 1.00 0.00 H new ATOM 0 HB2 LEU A 16 43.905 66.193 14.115 1.00 0.00 H new ATOM 0 HB3 LEU A 16 42.492 65.264 13.655 1.00 0.00 H new ATOM 0 HG LEU A 16 41.181 66.510 15.271 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.915 68.818 16.025 1.00 0.00 H new ATOM 0 HD12 LEU A 16 42.855 67.510 16.783 1.00 0.00 H new ATOM 0 HD13 LEU A 16 43.554 68.445 15.440 1.00 0.00 H new ATOM 0 HD21 LEU A 16 41.087 68.702 13.899 1.00 0.00 H new ATOM 0 HD22 LEU A 16 42.652 68.256 13.180 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.211 67.263 12.861 1.00 0.00 H new ATOM 226 N GLN A 17 44.976 63.660 14.745 1.00 0.00 N ATOM 227 CA GLN A 17 45.616 62.750 13.845 1.00 0.00 C ATOM 228 C GLN A 17 46.816 62.100 14.455 1.00 0.00 C ATOM 229 O GLN A 17 47.596 62.790 15.105 1.00 0.00 O ATOM 230 CB GLN A 17 45.996 63.510 12.565 1.00 0.00 C ATOM 231 CG GLN A 17 46.376 62.490 11.485 1.00 0.00 C ATOM 232 CD GLN A 17 46.266 62.950 10.035 1.00 0.00 C ATOM 233 OE1 GLN A 17 47.096 62.520 9.225 1.00 0.00 O ATOM 234 NE2 GLN A 17 45.206 63.710 9.645 1.00 0.00 N ATOM 0 H GLN A 17 45.587 64.422 15.040 1.00 0.00 H new ATOM 0 HA GLN A 17 44.919 61.946 13.609 1.00 0.00 H new ATOM 0 HB2 GLN A 17 45.161 64.125 12.228 1.00 0.00 H new ATOM 0 HB3 GLN A 17 46.830 64.184 12.759 1.00 0.00 H new ATOM 0 HG2 GLN A 17 47.403 62.173 11.664 1.00 0.00 H new ATOM 0 HG3 GLN A 17 45.745 61.611 11.611 1.00 0.00 H new ATOM 0 HE21 GLN A 17 44.539 64.049 10.338 1.00 0.00 H new ATOM 0 HE22 GLN A 17 45.079 63.940 8.660 1.00 0.00 H new HETATM 243 N MDH A 18 46.956 60.760 14.405 1.00 0.00 N HETATM 244 CA MDH A 18 47.726 60.030 15.255 1.00 0.00 C HETATM 245 C MDH A 18 47.156 59.840 16.605 1.00 0.00 C HETATM 246 O MDH A 18 47.636 60.290 17.655 1.00 0.00 O HETATM 247 CB MDH A 18 48.346 58.760 14.715 1.00 0.00 C HETATM 248 CG MDH A 18 49.466 58.840 13.715 1.00 0.00 C HETATM 0 HG3 MDH A 18 49.122 59.366 12.824 1.00 0.00 H new HETATM 0 HG2 MDH A 18 50.306 59.379 14.152 1.00 0.00 H new HETATM 0 HG1 MDH A 18 49.783 57.833 13.443 1.00 0.00 H new HETATM 0 HB MDH A 18 47.982 57.789 15.050 1.00 0.00 H new ATOM 254 N CYS A 19 46.126 59.010 16.865 1.00 0.00 N ATOM 255 CA CYS A 19 45.476 58.860 18.125 1.00 0.00 C ATOM 256 C CYS A 19 46.006 57.690 18.885 1.00 0.00 C ATOM 257 O CYS A 19 45.736 57.510 20.065 1.00 0.00 O ATOM 258 CB CYS A 19 43.946 58.680 18.085 1.00 0.00 C ATOM 259 SG CYS A 19 43.166 60.010 17.115 1.00 0.00 S ATOM 0 H CYS A 19 45.726 58.408 16.146 1.00 0.00 H new ATOM 0 HA CYS A 19 45.694 59.814 18.605 1.00 0.00 H new ATOM 0 HB2 CYS A 19 43.700 57.712 17.648 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.548 58.682 19.100 1.00 0.00 H new ATOM 264 N PHE A 20 46.826 56.840 18.245 1.00 0.00 N ATOM 265 CA PHE A 20 47.526 55.760 18.875 1.00 0.00 C ATOM 266 C PHE A 20 48.936 55.660 18.385 1.00 0.00 C ATOM 267 O PHE A 20 49.116 55.930 17.195 1.00 0.00 O ATOM 268 CB PHE A 20 46.776 54.460 18.545 1.00 0.00 C ATOM 269 CG PHE A 20 46.956 53.470 19.645 1.00 0.00 C ATOM 270 CD1 PHE A 20 46.056 53.550 20.685 1.00 0.00 C ATOM 271 CD2 PHE A 20 48.016 52.610 19.775 1.00 0.00 C ATOM 272 CE1 PHE A 20 46.196 52.780 21.815 1.00 0.00 C ATOM 273 CE2 PHE A 20 48.086 51.730 20.835 1.00 0.00 C ATOM 274 CZ PHE A 20 47.216 51.870 21.895 1.00 0.00 C ATOM 0 H PHE A 20 47.011 56.906 17.244 1.00 0.00 H new ATOM 0 HA PHE A 20 47.563 55.934 19.950 1.00 0.00 H new ATOM 0 HB2 PHE A 20 45.716 54.669 18.404 1.00 0.00 H new ATOM 0 HB3 PHE A 20 47.147 54.045 17.608 1.00 0.00 H new ATOM 0 HD1 PHE A 20 45.222 54.233 20.611 1.00 0.00 H new ATOM 0 HD2 PHE A 20 48.806 52.622 19.038 1.00 0.00 H new ATOM 0 HE1 PHE A 20 45.504 52.892 22.637 1.00 0.00 H new ATOM 0 HE2 PHE A 20 48.818 50.936 20.834 1.00 0.00 H new ATOM 0 HZ PHE A 20 47.338 51.266 22.782 1.00 0.00 H new ATOM 284 N ILE A 21 49.966 55.350 19.195 1.00 0.00 N ATOM 285 CA ILE A 21 51.296 55.000 18.815 1.00 0.00 C ATOM 286 C ILE A 21 51.626 53.600 19.215 1.00 0.00 C ATOM 287 O ILE A 21 51.346 53.190 20.335 1.00 0.00 O ATOM 288 CB ILE A 21 52.326 56.000 19.265 1.00 0.00 C ATOM 289 CG1 ILE A 21 51.936 57.380 18.725 1.00 0.00 C ATOM 290 CG2 ILE A 21 53.786 55.670 18.905 1.00 0.00 C ATOM 291 CD1 ILE A 21 52.896 58.480 19.205 1.00 0.00 C ATOM 0 H ILE A 21 49.852 55.345 20.209 1.00 0.00 H new ATOM 0 HA ILE A 21 51.331 55.036 17.726 1.00 0.00 H new ATOM 0 HB ILE A 21 52.315 55.973 20.355 1.00 0.00 H new ATOM 0 HG12 ILE A 21 51.930 57.354 17.635 1.00 0.00 H new ATOM 0 HG13 ILE A 21 50.922 57.620 19.043 1.00 0.00 H new ATOM 0 HG21 ILE A 21 54.440 56.458 19.278 1.00 0.00 H new ATOM 0 HG22 ILE A 21 54.067 54.720 19.359 1.00 0.00 H new ATOM 0 HG23 ILE A 21 53.886 55.598 17.822 1.00 0.00 H new ATOM 0 HD11 ILE A 21 52.581 59.441 18.798 1.00 0.00 H new ATOM 0 HD12 ILE A 21 52.882 58.525 20.294 1.00 0.00 H new ATOM 0 HD13 ILE A 21 53.907 58.255 18.864 1.00 0.00 H new ATOM 303 N GLN A 22 52.196 52.780 18.315 1.00 0.00 N ATOM 304 CA GLN A 22 52.386 52.840 16.905 1.00 0.00 C ATOM 305 C GLN A 22 51.366 52.050 16.155 1.00 0.00 C ATOM 306 O GLN A 22 51.386 52.250 14.935 1.00 0.00 O ATOM 307 CB GLN A 22 53.796 52.330 16.525 1.00 0.00 C ATOM 308 CG GLN A 22 54.336 52.910 15.225 1.00 0.00 C ATOM 309 CD GLN A 22 55.806 52.520 15.115 1.00 0.00 C ATOM 310 OE1 GLN A 22 56.206 51.390 14.825 1.00 0.00 O ATOM 311 NE2 GLN A 22 56.726 53.530 15.115 1.00 0.00 N ATOM 0 H GLN A 22 52.598 51.908 18.659 1.00 0.00 H new ATOM 0 HA GLN A 22 52.276 53.887 16.624 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.488 52.570 17.333 1.00 0.00 H new ATOM 0 HB3 GLN A 22 53.768 51.244 16.442 1.00 0.00 H new ATOM 0 HG2 GLN A 22 53.774 52.526 14.373 1.00 0.00 H new ATOM 0 HG3 GLN A 22 54.227 53.994 15.216 1.00 0.00 H new ATOM 0 HE21 GLN A 22 56.440 54.481 15.349 1.00 0.00 H new ATOM 0 HE22 GLN A 22 57.699 53.333 14.881 1.00 0.00 H new ATOM 320 N THR A 23 50.486 51.220 16.745 1.00 0.00 N ATOM 321 CA THR A 23 49.606 50.360 16.025 1.00 0.00 C ATOM 322 C THR A 23 48.486 51.130 15.425 1.00 0.00 C ATOM 323 O THR A 23 47.526 50.620 14.835 1.00 0.00 O ATOM 324 CB THR A 23 49.216 49.070 16.675 1.00 0.00 C ATOM 325 CG2 THR A 23 48.386 49.300 17.955 1.00 0.00 C ATOM 0 H THR A 23 50.386 51.147 17.757 1.00 0.00 H new ATOM 0 HA THR A 23 50.211 49.965 15.209 1.00 0.00 H new ATOM 0 HG21 THR A 23 48.123 48.338 18.396 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.972 49.879 18.669 1.00 0.00 H new ATOM 0 HG23 THR A 23 47.476 49.845 17.705 1.00 0.00 H new ATOM 332 N ALA A 24 48.606 52.470 15.345 1.00 0.00 N ATOM 333 CA ALA A 24 48.016 53.210 14.265 1.00 0.00 C ATOM 334 C ALA A 24 48.576 52.830 12.935 1.00 0.00 C ATOM 335 O ALA A 24 47.826 52.740 11.965 1.00 0.00 O ATOM 336 CB ALA A 24 48.326 54.700 14.455 1.00 0.00 C ATOM 0 H ALA A 24 49.109 53.041 16.024 1.00 0.00 H new ATOM 0 HA ALA A 24 46.948 52.992 14.282 1.00 0.00 H new ATOM 0 HB1 ALA A 24 47.882 55.271 13.639 1.00 0.00 H new ATOM 0 HB2 ALA A 24 47.911 55.040 15.404 1.00 0.00 H new ATOM 0 HB3 ALA A 24 49.406 54.850 14.457 1.00 0.00 H new ATOM 342 N THR A 25 49.836 52.410 12.785 1.00 0.00 N ATOM 343 CA THR A 25 50.266 51.400 11.875 1.00 0.00 C ATOM 344 C THR A 25 50.566 50.160 12.645 1.00 0.00 C ATOM 345 O THR A 25 51.746 49.930 12.885 1.00 0.00 O ATOM 346 CB THR A 25 51.216 51.810 10.785 1.00 0.00 C ATOM 347 CG2 THR A 25 51.136 53.320 10.485 1.00 0.00 C ATOM 0 H THR A 25 50.604 52.798 13.332 1.00 0.00 H new ATOM 0 HA THR A 25 49.438 51.168 11.206 1.00 0.00 H new ATOM 0 HG21 THR A 25 51.840 53.571 9.691 1.00 0.00 H new ATOM 0 HG22 THR A 25 50.125 53.575 10.168 1.00 0.00 H new ATOM 0 HG23 THR A 25 51.387 53.883 11.384 1.00 0.00 H new ATOM 354 N CYS A 26 49.556 49.300 12.895 1.00 0.00 N ATOM 355 CA CYS A 26 49.636 47.880 13.015 1.00 0.00 C ATOM 356 C CYS A 26 48.486 47.390 12.205 1.00 0.00 C ATOM 357 O CYS A 26 47.466 48.070 12.065 1.00 0.00 O ATOM 358 CB CYS A 26 49.576 47.400 14.475 1.00 0.00 C ATOM 359 SG CYS A 26 48.296 47.870 15.675 1.00 0.00 S ATOM 0 H CYS A 26 48.601 49.635 13.023 1.00 0.00 H new ATOM 0 HA CYS A 26 50.591 47.490 12.661 1.00 0.00 H new ATOM 0 HB2 CYS A 26 49.560 46.311 14.432 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.527 47.687 14.924 1.00 0.00 H new ATOM 364 N ASN A 27 48.656 46.260 11.495 1.00 0.00 N ATOM 365 CA ASN A 27 48.296 45.990 10.135 1.00 0.00 C ATOM 366 C ASN A 27 49.136 46.790 9.205 1.00 0.00 C ATOM 367 O ASN A 27 49.276 46.430 8.035 1.00 0.00 O ATOM 368 CB ASN A 27 46.786 46.080 9.845 1.00 0.00 C ATOM 369 CG ASN A 27 46.496 44.820 9.035 1.00 0.00 C ATOM 370 OD1 ASN A 27 46.266 43.700 9.475 1.00 0.00 O ATOM 371 ND2 ASN A 27 46.536 45.040 7.695 1.00 0.00 N ATOM 0 H ASN A 27 49.095 45.446 11.924 1.00 0.00 H new ATOM 0 HA ASN A 27 48.516 44.938 9.953 1.00 0.00 H new ATOM 0 HB2 ASN A 27 46.203 46.107 10.765 1.00 0.00 H new ATOM 0 HB3 ASN A 27 46.539 46.982 9.285 1.00 0.00 H new ATOM 0 HD21 ASN A 27 46.374 44.269 7.047 1.00 0.00 H new ATOM 0 HD22 ASN A 27 46.728 45.976 7.337 1.00 0.00 H new ATOM 378 N CYS A 28 49.886 47.840 9.595 1.00 0.00 N ATOM 379 CA CYS A 28 51.056 48.240 8.875 1.00 0.00 C ATOM 380 C CYS A 28 52.206 47.290 8.895 1.00 0.00 C ATOM 381 O CYS A 28 52.866 47.240 7.855 1.00 0.00 O ATOM 382 CB CYS A 28 51.746 49.520 9.365 1.00 0.00 C ATOM 383 SG CYS A 28 50.716 51.000 9.245 1.00 0.00 S ATOM 0 H CYS A 28 49.679 48.413 10.413 1.00 0.00 H new ATOM 0 HA CYS A 28 50.585 48.336 7.897 1.00 0.00 H new ATOM 0 HB2 CYS A 28 52.048 49.383 10.403 1.00 0.00 H new ATOM 0 HB3 CYS A 28 52.656 49.675 8.786 1.00 0.00 H new ATOM 388 N HIS A 29 52.496 46.590 10.005 1.00 0.00 N ATOM 389 CA HIS A 29 52.086 45.240 10.245 1.00 0.00 C ATOM 390 C HIS A 29 51.996 45.060 11.715 1.00 0.00 C ATOM 391 O HIS A 29 50.896 44.780 12.185 1.00 0.00 O ATOM 392 CB HIS A 29 52.956 44.170 9.565 1.00 0.00 C ATOM 393 CG HIS A 29 52.506 42.740 9.645 1.00 0.00 C ATOM 394 ND1 HIS A 29 51.166 42.400 9.665 1.00 0.00 N ATOM 395 CD2 HIS A 29 53.256 41.610 9.695 1.00 0.00 C ATOM 396 CE1 HIS A 29 51.126 41.080 9.535 1.00 0.00 C ATOM 397 NE2 HIS A 29 52.376 40.550 9.595 1.00 0.00 N ATOM 0 H HIS A 29 53.042 46.983 10.772 1.00 0.00 H new ATOM 0 HA HIS A 29 51.114 45.085 9.777 1.00 0.00 H new ATOM 0 HB2 HIS A 29 53.046 44.433 8.511 1.00 0.00 H new ATOM 0 HB3 HIS A 29 53.956 44.230 9.995 1.00 0.00 H new ATOM 0 HD2 HIS A 29 54.330 41.551 9.794 1.00 0.00 H new ATOM 0 HE1 HIS A 29 50.222 40.505 9.400 1.00 0.00 H new ATOM 0 HE2 HIS A 29 52.618 39.559 9.571 1.00 0.00 H new ATOM 405 N ILE A 30 53.136 45.080 12.435 1.00 0.00 N ATOM 406 CA ILE A 30 53.176 44.510 13.745 1.00 0.00 C ATOM 407 C ILE A 30 52.606 45.270 14.885 1.00 0.00 C ATOM 408 O ILE A 30 52.596 46.500 14.955 1.00 0.00 O ATOM 409 CB ILE A 30 54.576 44.090 14.105 1.00 0.00 C ATOM 410 CG1 ILE A 30 55.196 43.180 13.035 1.00 0.00 C ATOM 411 CG2 ILE A 30 54.636 43.430 15.495 1.00 0.00 C ATOM 412 CD1 ILE A 30 54.596 41.790 12.825 1.00 0.00 C ATOM 0 H ILE A 30 54.016 45.485 12.114 1.00 0.00 H new ATOM 0 HA ILE A 30 52.489 43.672 13.625 1.00 0.00 H new ATOM 0 HB ILE A 30 55.174 45.001 14.146 1.00 0.00 H new ATOM 0 HG12 ILE A 30 55.150 43.709 12.083 1.00 0.00 H new ATOM 0 HG13 ILE A 30 56.251 43.053 13.278 1.00 0.00 H new ATOM 0 HG21 ILE A 30 55.663 43.142 15.717 1.00 0.00 H new ATOM 0 HG22 ILE A 30 54.287 44.136 16.248 1.00 0.00 H new ATOM 0 HG23 ILE A 30 54.000 42.545 15.505 1.00 0.00 H new ATOM 0 HD11 ILE A 30 55.143 41.273 12.037 1.00 0.00 H new ATOM 0 HD12 ILE A 30 54.667 41.219 13.751 1.00 0.00 H new ATOM 0 HD13 ILE A 30 53.549 41.885 12.537 1.00 0.00 H new HETATM 424 N DHA A 31 51.836 44.530 15.695 1.00 0.00 N HETATM 425 CA DHA A 31 51.226 44.950 16.845 1.00 0.00 C HETATM 426 CB DHA A 31 49.916 44.230 17.045 1.00 0.00 C HETATM 427 C DHA A 31 51.846 45.770 17.915 1.00 0.00 C HETATM 428 O DHA A 31 51.876 45.380 19.085 1.00 0.00 O HETATM 0 HB2 DHA A 31 49.301 44.449 17.918 1.00 0.00 H new HETATM 0 HB1 DHA A 31 49.584 43.490 16.316 1.00 0.00 H new HETATM 0 H DHA A 31 51.392 43.821 15.112 1.00 0.00 H new ATOM 432 N LYS A 32 52.466 46.940 17.665 1.00 0.00 N ATOM 433 CA LYS A 32 53.316 47.630 18.585 1.00 0.00 C ATOM 434 C LYS A 32 52.956 49.100 18.655 1.00 0.00 C ATOM 435 O LYS A 32 51.726 49.400 18.645 1.00 0.00 O ATOM 436 CB LYS A 32 54.806 47.460 18.205 1.00 0.00 C ATOM 437 CG LYS A 32 55.176 47.270 16.735 1.00 0.00 C ATOM 438 CD LYS A 32 54.776 48.470 15.885 1.00 0.00 C ATOM 439 CE LYS A 32 55.106 48.420 14.385 1.00 0.00 C ATOM 440 NZ LYS A 32 54.626 49.650 13.715 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 53.906 49.920 18.545 1.00 0.00 O ATOM 0 H LYS A 32 52.368 47.428 16.775 1.00 0.00 H new ATOM 0 HA LYS A 32 53.163 47.188 19.570 1.00 0.00 H new ATOM 0 HB2 LYS A 32 55.341 48.337 18.569 1.00 0.00 H new ATOM 0 HB3 LYS A 32 55.191 46.601 18.755 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.250 47.108 16.650 1.00 0.00 H new ATOM 0 HG3 LYS A 32 54.687 46.375 16.351 1.00 0.00 H new ATOM 0 HD2 LYS A 32 53.700 48.611 15.988 1.00 0.00 H new ATOM 0 HD3 LYS A 32 55.255 49.354 16.305 1.00 0.00 H new ATOM 0 HE2 LYS A 32 56.182 48.317 14.245 1.00 0.00 H new ATOM 0 HE3 LYS A 32 54.641 47.545 13.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 54.824 49.590 12.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.601 49.749 13.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 55.115 50.476 14.115 1.00 0.00 H new TER 455 LYS A 32