USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 394 hydrogens (9 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 Single : A 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= -0.0505 (180deg=-0.271) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.368 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.01 K(o=-1,f=-2.9!) USER MOD Single : A 24 MET CE :methyl -130:sc=-0.00998 (180deg=-0.7) USER MOD Single : A 25 GLN : amide:sc= -0.25 K(o=-0.25,f=0.44) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 35 LYS NZ :NH3+ -167:sc= -0.116 (180deg=-0.464) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0604) USER MOD Single : A 43 HIS : no HD1:sc= -0.0555 X(o=-0.056,f=-0.42) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 4.841 -2.569 -1.969 1.00 0.43 N HETATM 2 CN FME A 1 5.379 -3.830 -1.770 1.00 43.24 C HETATM 3 O1 FME A 1 5.509 -4.653 -2.645 1.00 63.32 O HETATM 4 CA FME A 1 4.655 -2.143 -3.377 1.00 43.50 C HETATM 5 CB FME A 1 3.253 -2.510 -3.914 1.00 61.52 C HETATM 6 CG FME A 1 2.083 -1.851 -3.159 1.00 63.42 C HETATM 7 SD FME A 1 0.517 -2.589 -3.735 1.00 33.31 S HETATM 8 CE FME A 1 0.207 -3.669 -2.309 1.00 5.32 C HETATM 9 C FME A 1 5.077 -0.695 -3.624 1.00 10.21 C HETATM 10 O FME A 1 5.961 -0.404 -4.429 1.00 32.22 O HETATM 0 HG3 FME A 1 2.197 -1.999 -2.085 1.00 63.42 H new HETATM 0 HG2 FME A 1 2.080 -0.775 -3.334 1.00 63.42 H new HETATM 0 HE3 FME A 1 -0.721 -4.219 -2.464 1.00 5.32 H new HETATM 0 HE2 FME A 1 1.032 -4.373 -2.200 1.00 5.32 H new HETATM 0 HE1 FME A 1 0.124 -3.064 -1.406 1.00 5.32 H new HETATM 0 HCN FME A 1 5.704 -4.096 -0.764 1.00 43.24 H new HETATM 0 HB3 FME A 1 3.195 -2.226 -4.965 1.00 61.52 H new HETATM 0 HB2 FME A 1 3.133 -3.592 -3.869 1.00 61.52 H new HETATM 0 HA FME A 1 5.350 -2.724 -3.983 1.00 43.50 H new HETATM 0 H FME A 1 4.586 -1.965 -1.188 1.00 0.43 H new ATOM 20 N GLY A 2 4.438 0.213 -2.892 1.00 5.13 N ATOM 21 CA GLY A 2 4.762 1.623 -3.011 1.00 33.24 C ATOM 22 C GLY A 2 5.635 2.115 -1.874 1.00 0.33 C ATOM 23 O GLY A 2 5.523 3.265 -1.449 1.00 73.20 O ATOM 0 H GLY A 2 3.702 -0.003 -2.219 1.00 5.13 H new ATOM 0 HA2 GLY A 2 5.272 1.797 -3.958 1.00 33.24 H new ATOM 0 HA3 GLY A 2 3.840 2.204 -3.035 1.00 33.24 H new ATOM 27 N ALA A 3 6.507 1.243 -1.379 1.00 33.15 N ATOM 28 CA ALA A 3 7.403 1.596 -0.284 1.00 74.42 C ATOM 29 C ALA A 3 8.835 1.766 -0.780 1.00 75.31 C ATOM 30 O ALA A 3 9.618 2.515 -0.197 1.00 4.04 O ATOM 31 CB ALA A 3 7.343 0.539 0.809 1.00 74.54 C ATOM 0 H ALA A 3 6.612 0.287 -1.719 1.00 33.15 H new ATOM 0 HA ALA A 3 7.074 2.549 0.129 1.00 74.42 H new ATOM 0 HB1 ALA A 3 8.017 0.816 1.620 1.00 74.54 H new ATOM 0 HB2 ALA A 3 6.325 0.468 1.191 1.00 74.54 H new ATOM 0 HB3 ALA A 3 7.644 -0.425 0.400 1.00 74.54 H new ATOM 37 N ILE A 4 9.169 1.066 -1.859 1.00 22.22 N ATOM 38 CA ILE A 4 10.507 1.140 -2.433 1.00 1.55 C ATOM 39 C ILE A 4 10.522 2.018 -3.679 1.00 43.43 C ATOM 40 O ILE A 4 11.515 2.684 -3.970 1.00 5.54 O ATOM 41 CB ILE A 4 11.043 -0.257 -2.796 1.00 33.02 C ATOM 42 CG1 ILE A 4 10.875 -1.214 -1.614 1.00 61.41 C ATOM 43 CG2 ILE A 4 12.503 -0.172 -3.213 1.00 23.50 C ATOM 44 CD1 ILE A 4 11.568 -0.746 -0.354 1.00 23.01 C ATOM 0 H ILE A 4 8.532 0.441 -2.353 1.00 22.22 H new ATOM 0 HA ILE A 4 11.152 1.580 -1.673 1.00 1.55 H new ATOM 0 HB ILE A 4 10.468 -0.644 -3.637 1.00 33.02 H new ATOM 0 HG12 ILE A 4 9.812 -1.341 -1.408 1.00 61.41 H new ATOM 0 HG13 ILE A 4 11.266 -2.193 -1.891 1.00 61.41 H new ATOM 0 HG21 ILE A 4 12.868 -1.167 -3.467 1.00 23.50 H new ATOM 0 HG22 ILE A 4 12.596 0.481 -4.081 1.00 23.50 H new ATOM 0 HG23 ILE A 4 13.093 0.232 -2.391 1.00 23.50 H new ATOM 0 HD11 ILE A 4 11.406 -1.473 0.442 1.00 23.01 H new ATOM 0 HD12 ILE A 4 12.637 -0.646 -0.542 1.00 23.01 H new ATOM 0 HD13 ILE A 4 11.161 0.219 -0.052 1.00 23.01 H new ATOM 56 N ALA A 5 9.414 2.015 -4.412 1.00 54.21 N ATOM 57 CA ALA A 5 9.298 2.814 -5.626 1.00 13.24 C ATOM 58 C ALA A 5 9.625 4.278 -5.352 1.00 43.34 C ATOM 59 O ALA A 5 10.303 4.932 -6.146 1.00 14.44 O ATOM 60 CB ALA A 5 7.899 2.685 -6.211 1.00 65.33 C ATOM 0 H ALA A 5 8.583 1.468 -4.186 1.00 54.21 H new ATOM 0 HA ALA A 5 10.019 2.436 -6.351 1.00 13.24 H new ATOM 0 HB1 ALA A 5 7.827 3.287 -7.117 1.00 65.33 H new ATOM 0 HB2 ALA A 5 7.700 1.641 -6.452 1.00 65.33 H new ATOM 0 HB3 ALA A 5 7.167 3.035 -5.483 1.00 65.33 H new ATOM 66 N LYS A 6 9.140 4.788 -4.225 1.00 60.14 N ATOM 67 CA LYS A 6 9.381 6.175 -3.846 1.00 62.01 C ATOM 68 C LYS A 6 10.869 6.505 -3.906 1.00 63.44 C ATOM 69 O LYS A 6 11.256 7.604 -4.304 1.00 3.53 O ATOM 70 CB LYS A 6 8.846 6.441 -2.437 1.00 72.53 C ATOM 71 CG LYS A 6 9.130 5.316 -1.457 1.00 33.13 C ATOM 72 CD LYS A 6 9.346 5.845 -0.049 1.00 33.13 C ATOM 73 CE LYS A 6 8.109 6.561 0.474 1.00 65.35 C ATOM 74 NZ LYS A 6 6.911 5.676 0.465 1.00 4.23 N ATOM 0 H LYS A 6 8.577 4.261 -3.558 1.00 60.14 H new ATOM 0 HA LYS A 6 8.856 6.815 -4.555 1.00 62.01 H new ATOM 0 HB2 LYS A 6 9.288 7.362 -2.058 1.00 72.53 H new ATOM 0 HB3 LYS A 6 7.769 6.602 -2.490 1.00 72.53 H new ATOM 0 HG2 LYS A 6 8.298 4.612 -1.459 1.00 33.13 H new ATOM 0 HG3 LYS A 6 10.014 4.766 -1.780 1.00 33.13 H new ATOM 0 HD2 LYS A 6 9.598 5.019 0.616 1.00 33.13 H new ATOM 0 HD3 LYS A 6 10.194 6.530 -0.043 1.00 33.13 H new ATOM 0 HE2 LYS A 6 8.294 6.911 1.489 1.00 65.35 H new ATOM 0 HE3 LYS A 6 7.914 7.443 -0.137 1.00 65.35 H new ATOM 0 HZ1 LYS A 6 6.151 6.115 1.024 1.00 4.23 H new ATOM 0 HZ2 LYS A 6 6.587 5.540 -0.514 1.00 4.23 H new ATOM 0 HZ3 LYS A 6 7.157 4.754 0.879 1.00 4.23 H new ATOM 88 N LEU A 7 11.699 5.546 -3.511 1.00 64.34 N ATOM 89 CA LEU A 7 13.146 5.734 -3.522 1.00 70.30 C ATOM 90 C LEU A 7 13.676 5.803 -4.951 1.00 15.52 C ATOM 91 O LEU A 7 14.629 6.528 -5.236 1.00 51.31 O ATOM 92 CB LEU A 7 13.834 4.595 -2.766 1.00 54.32 C ATOM 93 CG LEU A 7 13.755 4.659 -1.240 1.00 42.14 C ATOM 94 CD1 LEU A 7 14.216 6.019 -0.739 1.00 31.24 C ATOM 95 CD2 LEU A 7 12.339 4.365 -0.766 1.00 43.35 C ATOM 0 H LEU A 7 11.395 4.631 -3.179 1.00 64.34 H new ATOM 0 HA LEU A 7 13.368 6.679 -3.026 1.00 70.30 H new ATOM 0 HB2 LEU A 7 13.396 3.652 -3.093 1.00 54.32 H new ATOM 0 HB3 LEU A 7 14.885 4.576 -3.055 1.00 54.32 H new ATOM 0 HG LEU A 7 14.419 3.899 -0.828 1.00 42.14 H new ATOM 0 HD11 LEU A 7 14.153 6.046 0.349 1.00 31.24 H new ATOM 0 HD12 LEU A 7 15.247 6.190 -1.047 1.00 31.24 H new ATOM 0 HD13 LEU A 7 13.578 6.797 -1.159 1.00 31.24 H new ATOM 0 HD21 LEU A 7 12.302 4.415 0.322 1.00 43.35 H new ATOM 0 HD22 LEU A 7 11.654 5.101 -1.187 1.00 43.35 H new ATOM 0 HD23 LEU A 7 12.045 3.368 -1.094 1.00 43.35 H new ATOM 107 N VAL A 8 13.049 5.046 -5.846 1.00 43.52 N ATOM 108 CA VAL A 8 13.455 5.025 -7.246 1.00 70.35 C ATOM 109 C VAL A 8 13.315 6.404 -7.881 1.00 31.03 C ATOM 110 O VAL A 8 14.307 7.036 -8.242 1.00 61.21 O ATOM 111 CB VAL A 8 12.623 4.013 -8.056 1.00 70.42 C ATOM 112 CG1 VAL A 8 13.055 4.012 -9.515 1.00 32.53 C ATOM 113 CG2 VAL A 8 12.745 2.621 -7.454 1.00 60.25 C ATOM 0 H VAL A 8 12.259 4.440 -5.627 1.00 43.52 H new ATOM 0 HA VAL A 8 14.502 4.724 -7.267 1.00 70.35 H new ATOM 0 HB VAL A 8 11.576 4.312 -8.013 1.00 70.42 H new ATOM 0 HG11 VAL A 8 12.456 3.291 -10.071 1.00 32.53 H new ATOM 0 HG12 VAL A 8 12.911 5.006 -9.938 1.00 32.53 H new ATOM 0 HG13 VAL A 8 14.108 3.738 -9.583 1.00 32.53 H new ATOM 0 HG21 VAL A 8 12.151 1.918 -8.039 1.00 60.25 H new ATOM 0 HG22 VAL A 8 13.790 2.310 -7.465 1.00 60.25 H new ATOM 0 HG23 VAL A 8 12.382 2.636 -6.426 1.00 60.25 H new ATOM 123 N ALA A 9 12.076 6.866 -8.012 1.00 74.44 N ATOM 124 CA ALA A 9 11.805 8.172 -8.601 1.00 23.53 C ATOM 125 C ALA A 9 12.550 9.274 -7.856 1.00 24.02 C ATOM 126 O ALA A 9 12.825 10.337 -8.412 1.00 44.32 O ATOM 127 CB ALA A 9 10.310 8.450 -8.602 1.00 14.52 C ATOM 0 H ALA A 9 11.244 6.355 -7.718 1.00 74.44 H new ATOM 0 HA ALA A 9 12.161 8.161 -9.631 1.00 23.53 H new ATOM 0 HB1 ALA A 9 10.122 9.428 -9.044 1.00 14.52 H new ATOM 0 HB2 ALA A 9 9.798 7.684 -9.184 1.00 14.52 H new ATOM 0 HB3 ALA A 9 9.937 8.437 -7.578 1.00 14.52 H new ATOM 133 N LYS A 10 12.874 9.014 -6.594 1.00 3.23 N ATOM 134 CA LYS A 10 13.588 9.984 -5.771 1.00 63.24 C ATOM 135 C LYS A 10 15.071 10.011 -6.127 1.00 5.05 C ATOM 136 O LYS A 10 15.681 11.078 -6.208 1.00 21.41 O ATOM 137 CB LYS A 10 13.414 9.652 -4.288 1.00 23.53 C ATOM 138 CG LYS A 10 12.179 10.279 -3.665 1.00 22.33 C ATOM 139 CD LYS A 10 12.327 11.785 -3.528 1.00 23.33 C ATOM 140 CE LYS A 10 13.289 12.151 -2.407 1.00 73.43 C ATOM 141 NZ LYS A 10 13.471 13.624 -2.292 1.00 0.10 N ATOM 0 H LYS A 10 12.653 8.139 -6.118 1.00 3.23 H new ATOM 0 HA LYS A 10 13.167 10.970 -5.967 1.00 63.24 H new ATOM 0 HB2 LYS A 10 13.360 8.570 -4.171 1.00 23.53 H new ATOM 0 HB3 LYS A 10 14.296 9.988 -3.743 1.00 23.53 H new ATOM 0 HG2 LYS A 10 11.306 10.053 -4.278 1.00 22.33 H new ATOM 0 HG3 LYS A 10 12.002 9.839 -2.684 1.00 22.33 H new ATOM 0 HD2 LYS A 10 12.686 12.203 -4.468 1.00 23.33 H new ATOM 0 HD3 LYS A 10 11.352 12.231 -3.332 1.00 23.33 H new ATOM 0 HE2 LYS A 10 12.913 11.757 -1.463 1.00 73.43 H new ATOM 0 HE3 LYS A 10 14.255 11.679 -2.588 1.00 73.43 H new ATOM 0 HZ1 LYS A 10 14.133 13.833 -1.518 1.00 0.10 H new ATOM 0 HZ2 LYS A 10 13.853 13.997 -3.184 1.00 0.10 H new ATOM 0 HZ3 LYS A 10 12.554 14.073 -2.094 1.00 0.10 H new ATOM 155 N PHE A 11 15.646 8.832 -6.339 1.00 22.35 N ATOM 156 CA PHE A 11 17.058 8.721 -6.686 1.00 22.23 C ATOM 157 C PHE A 11 17.232 8.071 -8.055 1.00 60.32 C ATOM 158 O PHE A 11 17.536 8.743 -9.040 1.00 21.04 O ATOM 159 CB PHE A 11 17.804 7.909 -5.625 1.00 32.42 C ATOM 160 CG PHE A 11 17.927 8.616 -4.305 1.00 73.44 C ATOM 161 CD1 PHE A 11 18.934 9.543 -4.093 1.00 10.04 C ATOM 162 CD2 PHE A 11 17.035 8.353 -3.278 1.00 53.41 C ATOM 163 CE1 PHE A 11 19.050 10.194 -2.879 1.00 53.42 C ATOM 164 CE2 PHE A 11 17.145 9.002 -2.062 1.00 42.05 C ATOM 165 CZ PHE A 11 18.154 9.925 -1.863 1.00 75.53 C ATOM 0 H PHE A 11 15.156 7.940 -6.277 1.00 22.35 H new ATOM 0 HA PHE A 11 17.477 9.727 -6.725 1.00 22.23 H new ATOM 0 HB2 PHE A 11 17.287 6.962 -5.474 1.00 32.42 H new ATOM 0 HB3 PHE A 11 18.801 7.672 -5.995 1.00 32.42 H new ATOM 0 HD1 PHE A 11 19.636 9.760 -4.885 1.00 10.04 H new ATOM 0 HD2 PHE A 11 16.245 7.633 -3.429 1.00 53.41 H new ATOM 0 HE1 PHE A 11 19.841 10.913 -2.725 1.00 53.42 H new ATOM 0 HE2 PHE A 11 16.444 8.788 -1.269 1.00 42.05 H new ATOM 0 HZ PHE A 11 18.242 10.435 -0.915 1.00 75.53 H new ATOM 175 N GLY A 12 17.037 6.756 -8.109 1.00 50.51 N ATOM 176 CA GLY A 12 17.177 6.036 -9.361 1.00 41.53 C ATOM 177 C GLY A 12 17.055 4.536 -9.184 1.00 53.02 C ATOM 178 O GLY A 12 17.414 3.997 -8.138 1.00 32.35 O ATOM 0 H GLY A 12 16.785 6.177 -7.308 1.00 50.51 H new ATOM 0 HA2 GLY A 12 16.415 6.379 -10.061 1.00 41.53 H new ATOM 0 HA3 GLY A 12 18.145 6.269 -9.804 1.00 41.53 H new ATOM 182 N TRP A 13 16.545 3.861 -10.208 1.00 63.11 N ATOM 183 CA TRP A 13 16.375 2.413 -10.160 1.00 12.23 C ATOM 184 C TRP A 13 17.672 1.726 -9.747 1.00 34.20 C ATOM 185 O TRP A 13 17.728 1.000 -8.754 1.00 64.44 O ATOM 186 CB TRP A 13 15.915 1.887 -11.521 1.00 2.54 C ATOM 187 CG TRP A 13 14.575 1.218 -11.477 1.00 11.01 C ATOM 188 CD1 TRP A 13 13.582 1.309 -12.411 1.00 4.24 C ATOM 189 CD2 TRP A 13 14.080 0.357 -10.446 1.00 24.24 C ATOM 190 NE1 TRP A 13 12.501 0.556 -12.022 1.00 14.42 N ATOM 191 CE2 TRP A 13 12.781 -0.038 -10.820 1.00 62.53 C ATOM 192 CE3 TRP A 13 14.609 -0.121 -9.243 1.00 40.34 C ATOM 193 CZ2 TRP A 13 12.006 -0.887 -10.034 1.00 52.43 C ATOM 194 CZ3 TRP A 13 13.838 -0.962 -8.464 1.00 60.13 C ATOM 195 CH2 TRP A 13 12.548 -1.339 -8.862 1.00 44.13 C ATOM 0 H TRP A 13 16.242 4.293 -11.081 1.00 63.11 H new ATOM 0 HA TRP A 13 15.613 2.186 -9.415 1.00 12.23 H new ATOM 0 HB2 TRP A 13 15.877 2.715 -12.229 1.00 2.54 H new ATOM 0 HB3 TRP A 13 16.654 1.180 -11.898 1.00 2.54 H new ATOM 0 HD1 TRP A 13 13.639 1.888 -13.321 1.00 4.24 H new ATOM 0 HE1 TRP A 13 11.630 0.455 -12.544 1.00 14.42 H new ATOM 0 HE3 TRP A 13 15.603 0.162 -8.928 1.00 40.34 H new ATOM 0 HZ2 TRP A 13 11.012 -1.178 -10.339 1.00 52.43 H new ATOM 0 HZ3 TRP A 13 14.236 -1.335 -7.532 1.00 60.13 H new ATOM 0 HH2 TRP A 13 11.971 -1.999 -8.231 1.00 44.13 H new ATOM 206 N PRO A 14 18.739 1.958 -10.525 1.00 5.45 N ATOM 207 CA PRO A 14 20.056 1.371 -10.258 1.00 72.21 C ATOM 208 C PRO A 14 20.712 1.958 -9.013 1.00 53.32 C ATOM 209 O PRO A 14 21.762 1.489 -8.573 1.00 73.14 O ATOM 210 CB PRO A 14 20.864 1.729 -11.508 1.00 13.12 C ATOM 211 CG PRO A 14 20.206 2.953 -12.046 1.00 24.11 C ATOM 212 CD PRO A 14 18.744 2.813 -11.723 1.00 43.54 C ATOM 0 HA PRO A 14 19.993 0.300 -10.067 1.00 72.21 H new ATOM 0 HB2 PRO A 14 21.910 1.916 -11.263 1.00 13.12 H new ATOM 0 HB3 PRO A 14 20.847 0.918 -12.236 1.00 13.12 H new ATOM 0 HG2 PRO A 14 20.622 3.852 -11.591 1.00 24.11 H new ATOM 0 HG3 PRO A 14 20.362 3.039 -13.121 1.00 24.11 H new ATOM 0 HD2 PRO A 14 18.281 3.780 -11.528 1.00 43.54 H new ATOM 0 HD3 PRO A 14 18.193 2.356 -12.545 1.00 43.54 H new ATOM 220 N ILE A 15 20.086 2.986 -8.450 1.00 2.42 N ATOM 221 CA ILE A 15 20.609 3.636 -7.254 1.00 42.25 C ATOM 222 C ILE A 15 19.982 3.053 -5.993 1.00 1.02 C ATOM 223 O ILE A 15 20.558 3.131 -4.907 1.00 72.23 O ATOM 224 CB ILE A 15 20.358 5.155 -7.284 1.00 1.40 C ATOM 225 CG1 ILE A 15 21.023 5.781 -8.512 1.00 73.52 C ATOM 226 CG2 ILE A 15 20.875 5.803 -6.008 1.00 64.30 C ATOM 227 CD1 ILE A 15 22.528 5.636 -8.524 1.00 4.04 C ATOM 0 H ILE A 15 19.217 3.387 -8.802 1.00 2.42 H new ATOM 0 HA ILE A 15 21.684 3.454 -7.240 1.00 42.25 H new ATOM 0 HB ILE A 15 19.284 5.329 -7.348 1.00 1.40 H new ATOM 0 HG12 ILE A 15 20.615 5.320 -9.411 1.00 73.52 H new ATOM 0 HG13 ILE A 15 20.768 6.840 -8.553 1.00 73.52 H new ATOM 0 HG21 ILE A 15 20.690 6.877 -6.044 1.00 64.30 H new ATOM 0 HG22 ILE A 15 20.360 5.375 -5.148 1.00 64.30 H new ATOM 0 HG23 ILE A 15 21.946 5.622 -5.916 1.00 64.30 H new ATOM 0 HD11 ILE A 15 22.931 6.103 -9.423 1.00 4.04 H new ATOM 0 HD12 ILE A 15 22.947 6.122 -7.643 1.00 4.04 H new ATOM 0 HD13 ILE A 15 22.792 4.578 -8.515 1.00 4.04 H new ATOM 239 N VAL A 16 18.799 2.467 -6.143 1.00 74.33 N ATOM 240 CA VAL A 16 18.094 1.867 -5.017 1.00 32.13 C ATOM 241 C VAL A 16 18.406 0.379 -4.902 1.00 3.20 C ATOM 242 O VAL A 16 18.350 -0.197 -3.815 1.00 45.41 O ATOM 243 CB VAL A 16 16.570 2.052 -5.145 1.00 61.22 C ATOM 244 CG1 VAL A 16 16.196 3.520 -5.005 1.00 64.44 C ATOM 245 CG2 VAL A 16 16.076 1.491 -6.470 1.00 53.11 C ATOM 0 H VAL A 16 18.308 2.395 -7.034 1.00 74.33 H new ATOM 0 HA VAL A 16 18.441 2.378 -4.119 1.00 32.13 H new ATOM 0 HB VAL A 16 16.085 1.501 -4.339 1.00 61.22 H new ATOM 0 HG11 VAL A 16 15.116 3.631 -5.098 1.00 64.44 H new ATOM 0 HG12 VAL A 16 16.515 3.885 -4.029 1.00 64.44 H new ATOM 0 HG13 VAL A 16 16.689 4.097 -5.787 1.00 64.44 H new ATOM 0 HG21 VAL A 16 14.997 1.630 -6.544 1.00 53.11 H new ATOM 0 HG22 VAL A 16 16.567 2.013 -7.292 1.00 53.11 H new ATOM 0 HG23 VAL A 16 16.310 0.428 -6.525 1.00 53.11 H new ATOM 255 N LYS A 17 18.736 -0.239 -6.031 1.00 23.12 N ATOM 256 CA LYS A 17 19.060 -1.660 -6.059 1.00 23.53 C ATOM 257 C LYS A 17 20.348 -1.940 -5.290 1.00 70.24 C ATOM 258 O LYS A 17 20.538 -3.031 -4.752 1.00 73.34 O ATOM 259 CB LYS A 17 19.201 -2.144 -7.504 1.00 33.32 C ATOM 260 CG LYS A 17 17.893 -2.612 -8.118 1.00 52.25 C ATOM 261 CD LYS A 17 17.648 -4.088 -7.853 1.00 1.20 C ATOM 262 CE LYS A 17 16.830 -4.726 -8.965 1.00 62.13 C ATOM 263 NZ LYS A 17 16.738 -6.204 -8.808 1.00 15.15 N ATOM 0 H LYS A 17 18.786 0.223 -6.939 1.00 23.12 H new ATOM 0 HA LYS A 17 18.245 -2.202 -5.579 1.00 23.53 H new ATOM 0 HB2 LYS A 17 19.609 -1.336 -8.111 1.00 33.32 H new ATOM 0 HB3 LYS A 17 19.921 -2.962 -7.536 1.00 33.32 H new ATOM 0 HG2 LYS A 17 17.069 -2.027 -7.710 1.00 52.25 H new ATOM 0 HG3 LYS A 17 17.910 -2.433 -9.193 1.00 52.25 H new ATOM 0 HD2 LYS A 17 18.603 -4.605 -7.760 1.00 1.20 H new ATOM 0 HD3 LYS A 17 17.127 -4.207 -6.903 1.00 1.20 H new ATOM 0 HE2 LYS A 17 15.827 -4.298 -8.970 1.00 62.13 H new ATOM 0 HE3 LYS A 17 17.281 -4.491 -9.929 1.00 62.13 H new ATOM 0 HZ1 LYS A 17 16.173 -6.601 -9.585 1.00 15.15 H new ATOM 0 HZ2 LYS A 17 17.693 -6.615 -8.829 1.00 15.15 H new ATOM 0 HZ3 LYS A 17 16.284 -6.429 -7.900 1.00 15.15 H new ATOM 277 N LYS A 18 21.230 -0.948 -5.242 1.00 10.33 N ATOM 278 CA LYS A 18 22.499 -1.085 -4.537 1.00 30.11 C ATOM 279 C LYS A 18 22.298 -0.977 -3.029 1.00 2.33 C ATOM 280 O LYS A 18 23.099 -1.491 -2.248 1.00 3.23 O ATOM 281 CB LYS A 18 23.486 -0.015 -5.009 1.00 24.42 C ATOM 282 CG LYS A 18 24.628 -0.568 -5.845 1.00 53.31 C ATOM 283 CD LYS A 18 25.150 0.467 -6.828 1.00 71.53 C ATOM 284 CE LYS A 18 26.299 1.268 -6.237 1.00 25.45 C ATOM 285 NZ LYS A 18 26.411 2.618 -6.855 1.00 31.30 N ATOM 0 H LYS A 18 21.089 -0.039 -5.683 1.00 10.33 H new ATOM 0 HA LYS A 18 22.906 -2.071 -4.762 1.00 30.11 H new ATOM 0 HB2 LYS A 18 22.948 0.732 -5.593 1.00 24.42 H new ATOM 0 HB3 LYS A 18 23.898 0.497 -4.139 1.00 24.42 H new ATOM 0 HG2 LYS A 18 25.437 -0.890 -5.190 1.00 53.31 H new ATOM 0 HG3 LYS A 18 24.289 -1.449 -6.389 1.00 53.31 H new ATOM 0 HD2 LYS A 18 25.483 -0.030 -7.739 1.00 71.53 H new ATOM 0 HD3 LYS A 18 24.342 1.142 -7.110 1.00 71.53 H new ATOM 0 HE2 LYS A 18 26.154 1.372 -5.162 1.00 25.45 H new ATOM 0 HE3 LYS A 18 27.233 0.724 -6.381 1.00 25.45 H new ATOM 0 HZ1 LYS A 18 27.206 3.132 -6.425 1.00 31.30 H new ATOM 0 HZ2 LYS A 18 26.575 2.519 -7.877 1.00 31.30 H new ATOM 0 HZ3 LYS A 18 25.530 3.147 -6.695 1.00 31.30 H new ATOM 299 N TYR A 19 21.224 -0.307 -2.626 1.00 43.32 N ATOM 300 CA TYR A 19 20.919 -0.131 -1.211 1.00 41.53 C ATOM 301 C TYR A 19 19.592 -0.793 -0.854 1.00 10.43 C ATOM 302 O TYR A 19 18.928 -0.400 0.106 1.00 71.01 O ATOM 303 CB TYR A 19 20.871 1.357 -0.860 1.00 15.41 C ATOM 304 CG TYR A 19 22.183 2.075 -1.081 1.00 52.05 C ATOM 305 CD1 TYR A 19 22.555 2.509 -2.348 1.00 74.32 C ATOM 306 CD2 TYR A 19 23.051 2.319 -0.025 1.00 23.52 C ATOM 307 CE1 TYR A 19 23.753 3.164 -2.556 1.00 12.23 C ATOM 308 CE2 TYR A 19 24.251 2.975 -0.223 1.00 32.54 C ATOM 309 CZ TYR A 19 24.597 3.395 -1.490 1.00 2.22 C ATOM 310 OH TYR A 19 25.792 4.048 -1.691 1.00 72.32 O ATOM 0 H TYR A 19 20.550 0.123 -3.259 1.00 43.32 H new ATOM 0 HA TYR A 19 21.710 -0.609 -0.632 1.00 41.53 H new ATOM 0 HB2 TYR A 19 20.098 1.838 -1.459 1.00 15.41 H new ATOM 0 HB3 TYR A 19 20.579 1.466 0.184 1.00 15.41 H new ATOM 0 HD1 TYR A 19 21.896 2.331 -3.185 1.00 74.32 H new ATOM 0 HD2 TYR A 19 22.784 1.990 0.968 1.00 23.52 H new ATOM 0 HE1 TYR A 19 24.027 3.493 -3.547 1.00 12.23 H new ATOM 0 HE2 TYR A 19 24.914 3.158 0.610 1.00 32.54 H new ATOM 0 HH TYR A 19 26.267 4.131 -0.838 1.00 72.32 H new ATOM 320 N TYR A 20 19.212 -1.800 -1.632 1.00 43.32 N ATOM 321 CA TYR A 20 17.964 -2.517 -1.400 1.00 40.42 C ATOM 322 C TYR A 20 18.048 -3.360 -0.132 1.00 12.14 C ATOM 323 O TYR A 20 17.032 -3.673 0.489 1.00 15.20 O ATOM 324 CB TYR A 20 17.634 -3.409 -2.598 1.00 55.40 C ATOM 325 CG TYR A 20 16.194 -3.307 -3.050 1.00 21.24 C ATOM 326 CD1 TYR A 20 15.158 -3.245 -2.125 1.00 64.12 C ATOM 327 CD2 TYR A 20 15.869 -3.274 -4.400 1.00 65.51 C ATOM 328 CE1 TYR A 20 13.842 -3.153 -2.533 1.00 33.10 C ATOM 329 CE2 TYR A 20 14.556 -3.181 -4.817 1.00 32.11 C ATOM 330 CZ TYR A 20 13.546 -3.121 -3.880 1.00 15.03 C ATOM 331 OH TYR A 20 12.236 -3.029 -4.291 1.00 35.41 O ATOM 0 H TYR A 20 19.751 -2.138 -2.429 1.00 43.32 H new ATOM 0 HA TYR A 20 17.170 -1.781 -1.273 1.00 40.42 H new ATOM 0 HB2 TYR A 20 18.287 -3.143 -3.429 1.00 55.40 H new ATOM 0 HB3 TYR A 20 17.853 -4.445 -2.340 1.00 55.40 H new ATOM 0 HD1 TYR A 20 15.386 -3.269 -1.070 1.00 64.12 H new ATOM 0 HD2 TYR A 20 16.657 -3.322 -5.137 1.00 65.51 H new ATOM 0 HE1 TYR A 20 13.049 -3.106 -1.802 1.00 33.10 H new ATOM 0 HE2 TYR A 20 14.321 -3.155 -5.871 1.00 32.11 H new ATOM 0 HH TYR A 20 12.200 -3.017 -5.270 1.00 35.41 H new ATOM 341 N LYS A 21 19.267 -3.725 0.249 1.00 45.22 N ATOM 342 CA LYS A 21 19.488 -4.530 1.444 1.00 33.31 C ATOM 343 C LYS A 21 19.386 -3.675 2.703 1.00 44.21 C ATOM 344 O LYS A 21 19.473 -4.186 3.819 1.00 12.32 O ATOM 345 CB LYS A 21 20.859 -5.206 1.383 1.00 24.10 C ATOM 346 CG LYS A 21 22.002 -4.240 1.122 1.00 62.42 C ATOM 347 CD LYS A 21 23.349 -4.877 1.419 1.00 24.11 C ATOM 348 CE LYS A 21 23.839 -4.520 2.814 1.00 33.54 C ATOM 349 NZ LYS A 21 24.555 -3.215 2.834 1.00 30.02 N ATOM 0 H LYS A 21 20.119 -3.475 -0.254 1.00 45.22 H new ATOM 0 HA LYS A 21 18.714 -5.296 1.483 1.00 33.31 H new ATOM 0 HB2 LYS A 21 21.041 -5.725 2.324 1.00 24.10 H new ATOM 0 HB3 LYS A 21 20.847 -5.963 0.598 1.00 24.10 H new ATOM 0 HG2 LYS A 21 21.974 -3.914 0.082 1.00 62.42 H new ATOM 0 HG3 LYS A 21 21.875 -3.350 1.739 1.00 62.42 H new ATOM 0 HD2 LYS A 21 23.269 -5.960 1.327 1.00 24.11 H new ATOM 0 HD3 LYS A 21 24.079 -4.547 0.680 1.00 24.11 H new ATOM 0 HE2 LYS A 21 22.991 -4.479 3.497 1.00 33.54 H new ATOM 0 HE3 LYS A 21 24.503 -5.304 3.177 1.00 33.54 H new ATOM 0 HZ1 LYS A 21 24.873 -3.008 3.802 1.00 30.02 H new ATOM 0 HZ2 LYS A 21 25.379 -3.262 2.202 1.00 30.02 H new ATOM 0 HZ3 LYS A 21 23.914 -2.462 2.512 1.00 30.02 H new ATOM 363 N GLN A 22 19.201 -2.372 2.514 1.00 25.24 N ATOM 364 CA GLN A 22 19.088 -1.447 3.636 1.00 74.22 C ATOM 365 C GLN A 22 17.691 -0.837 3.698 1.00 4.32 C ATOM 366 O GLN A 22 16.988 -0.974 4.699 1.00 35.52 O ATOM 367 CB GLN A 22 20.137 -0.340 3.520 1.00 75.05 C ATOM 368 CG GLN A 22 21.560 -0.860 3.402 1.00 20.43 C ATOM 369 CD GLN A 22 22.328 -0.757 4.705 1.00 4.11 C ATOM 370 OE1 GLN A 22 23.193 0.105 4.862 1.00 1.53 O ATOM 371 NE2 GLN A 22 22.016 -1.638 5.648 1.00 2.24 N ATOM 0 H GLN A 22 19.126 -1.934 1.596 1.00 25.24 H new ATOM 0 HA GLN A 22 19.262 -2.006 4.555 1.00 74.22 H new ATOM 0 HB2 GLN A 22 19.910 0.274 2.649 1.00 75.05 H new ATOM 0 HB3 GLN A 22 20.067 0.308 4.394 1.00 75.05 H new ATOM 0 HG2 GLN A 22 21.537 -1.901 3.079 1.00 20.43 H new ATOM 0 HG3 GLN A 22 22.085 -0.298 2.629 1.00 20.43 H new ATOM 0 HE21 GLN A 22 21.292 -2.335 5.475 1.00 2.24 H new ATOM 0 HE22 GLN A 22 22.500 -1.617 6.546 1.00 2.24 H new ATOM 380 N ILE A 23 17.298 -0.162 2.623 1.00 14.05 N ATOM 381 CA ILE A 23 15.985 0.469 2.557 1.00 62.25 C ATOM 382 C ILE A 23 14.882 -0.519 2.920 1.00 15.55 C ATOM 383 O ILE A 23 14.255 -0.404 3.974 1.00 61.15 O ATOM 384 CB ILE A 23 15.706 1.040 1.154 1.00 72.44 C ATOM 385 CG1 ILE A 23 16.764 2.081 0.783 1.00 54.10 C ATOM 386 CG2 ILE A 23 14.313 1.648 1.097 1.00 13.34 C ATOM 387 CD1 ILE A 23 17.261 1.957 -0.640 1.00 51.22 C ATOM 0 H ILE A 23 17.869 -0.038 1.787 1.00 14.05 H new ATOM 0 HA ILE A 23 15.990 1.286 3.279 1.00 62.25 H new ATOM 0 HB ILE A 23 15.756 0.226 0.430 1.00 72.44 H new ATOM 0 HG12 ILE A 23 16.348 3.078 0.928 1.00 54.10 H new ATOM 0 HG13 ILE A 23 17.610 1.986 1.464 1.00 54.10 H new ATOM 0 HG21 ILE A 23 14.131 2.047 0.099 1.00 13.34 H new ATOM 0 HG22 ILE A 23 13.572 0.881 1.322 1.00 13.34 H new ATOM 0 HG23 ILE A 23 14.237 2.452 1.829 1.00 13.34 H new ATOM 0 HD11 ILE A 23 18.008 2.727 -0.833 1.00 51.22 H new ATOM 0 HD12 ILE A 23 17.707 0.973 -0.785 1.00 51.22 H new ATOM 0 HD13 ILE A 23 16.426 2.082 -1.329 1.00 51.22 H new ATOM 399 N MET A 24 14.650 -1.489 2.043 1.00 63.15 N ATOM 400 CA MET A 24 13.624 -2.499 2.273 1.00 32.02 C ATOM 401 C MET A 24 13.869 -3.233 3.588 1.00 14.50 C ATOM 402 O MET A 24 12.943 -3.786 4.181 1.00 2.22 O ATOM 403 CB MET A 24 13.593 -3.499 1.116 1.00 70.11 C ATOM 404 CG MET A 24 12.470 -4.518 1.223 1.00 21.10 C ATOM 405 SD MET A 24 11.222 -4.314 -0.062 1.00 15.54 S ATOM 406 CE MET A 24 9.802 -5.074 0.722 1.00 71.41 C ATOM 0 H MET A 24 15.159 -1.597 1.166 1.00 63.15 H new ATOM 0 HA MET A 24 12.660 -1.994 2.333 1.00 32.02 H new ATOM 0 HB2 MET A 24 13.489 -2.954 0.178 1.00 70.11 H new ATOM 0 HB3 MET A 24 14.547 -4.025 1.075 1.00 70.11 H new ATOM 0 HG2 MET A 24 12.889 -5.522 1.161 1.00 21.10 H new ATOM 0 HG3 MET A 24 11.997 -4.430 2.201 1.00 21.10 H new ATOM 0 HE1 MET A 24 9.351 -5.794 0.039 1.00 71.41 H new ATOM 0 HE2 MET A 24 10.119 -5.585 1.631 1.00 71.41 H new ATOM 0 HE3 MET A 24 9.071 -4.306 0.973 1.00 71.41 H new ATOM 416 N GLN A 25 15.120 -3.232 4.037 1.00 72.54 N ATOM 417 CA GLN A 25 15.485 -3.899 5.281 1.00 73.32 C ATOM 418 C GLN A 25 15.064 -3.068 6.488 1.00 54.31 C ATOM 419 O GLN A 25 14.908 -3.591 7.592 1.00 43.14 O ATOM 420 CB GLN A 25 16.992 -4.155 5.324 1.00 62.32 C ATOM 421 CG GLN A 25 17.485 -4.664 6.669 1.00 72.11 C ATOM 422 CD GLN A 25 16.828 -5.969 7.075 1.00 2.34 C ATOM 423 OE1 GLN A 25 15.953 -5.993 7.941 1.00 73.11 O ATOM 424 NE2 GLN A 25 17.248 -7.063 6.451 1.00 2.21 N ATOM 0 H GLN A 25 15.897 -2.777 3.558 1.00 72.54 H new ATOM 0 HA GLN A 25 14.960 -4.854 5.319 1.00 73.32 H new ATOM 0 HB2 GLN A 25 17.251 -4.881 4.553 1.00 62.32 H new ATOM 0 HB3 GLN A 25 17.516 -3.231 5.080 1.00 62.32 H new ATOM 0 HG2 GLN A 25 18.565 -4.803 6.627 1.00 72.11 H new ATOM 0 HG3 GLN A 25 17.290 -3.911 7.432 1.00 72.11 H new ATOM 0 HE21 GLN A 25 17.976 -6.997 5.739 1.00 2.21 H new ATOM 0 HE22 GLN A 25 16.843 -7.970 6.683 1.00 2.21 H new ATOM 433 N PHE A 26 14.881 -1.769 6.271 1.00 35.50 N ATOM 434 CA PHE A 26 14.479 -0.865 7.342 1.00 54.33 C ATOM 435 C PHE A 26 12.958 -0.779 7.439 1.00 42.40 C ATOM 436 O PHE A 26 12.388 -0.896 8.524 1.00 74.12 O ATOM 437 CB PHE A 26 15.066 0.529 7.108 1.00 73.21 C ATOM 438 CG PHE A 26 16.545 0.606 7.358 1.00 34.04 C ATOM 439 CD1 PHE A 26 17.104 0.005 8.475 1.00 52.22 C ATOM 440 CD2 PHE A 26 17.376 1.279 6.477 1.00 33.33 C ATOM 441 CE1 PHE A 26 18.464 0.075 8.708 1.00 42.41 C ATOM 442 CE2 PHE A 26 18.737 1.352 6.705 1.00 21.00 C ATOM 443 CZ PHE A 26 19.282 0.749 7.821 1.00 21.54 C ATOM 0 H PHE A 26 15.005 -1.320 5.364 1.00 35.50 H new ATOM 0 HA PHE A 26 14.864 -1.261 8.282 1.00 54.33 H new ATOM 0 HB2 PHE A 26 14.863 0.832 6.081 1.00 73.21 H new ATOM 0 HB3 PHE A 26 14.558 1.242 7.757 1.00 73.21 H new ATOM 0 HD1 PHE A 26 16.469 -0.524 9.171 1.00 52.22 H new ATOM 0 HD2 PHE A 26 16.955 1.752 5.602 1.00 33.33 H new ATOM 0 HE1 PHE A 26 18.888 -0.397 9.582 1.00 42.41 H new ATOM 0 HE2 PHE A 26 19.374 1.880 6.011 1.00 21.00 H new ATOM 0 HZ PHE A 26 20.346 0.804 8.001 1.00 21.54 H new ATOM 453 N ILE A 27 12.309 -0.572 6.298 1.00 22.40 N ATOM 454 CA ILE A 27 10.856 -0.471 6.254 1.00 12.01 C ATOM 455 C ILE A 27 10.201 -1.662 6.945 1.00 15.23 C ATOM 456 O ILE A 27 9.099 -1.552 7.482 1.00 30.41 O ATOM 457 CB ILE A 27 10.341 -0.386 4.805 1.00 10.31 C ATOM 458 CG1 ILE A 27 10.579 -1.711 4.078 1.00 55.34 C ATOM 459 CG2 ILE A 27 11.020 0.759 4.068 1.00 24.31 C ATOM 460 CD1 ILE A 27 10.043 -1.728 2.663 1.00 14.12 C ATOM 0 H ILE A 27 12.767 -0.471 5.392 1.00 22.40 H new ATOM 0 HA ILE A 27 10.587 0.445 6.781 1.00 12.01 H new ATOM 0 HB ILE A 27 9.268 -0.193 4.826 1.00 10.31 H new ATOM 0 HG12 ILE A 27 11.649 -1.917 4.055 1.00 55.34 H new ATOM 0 HG13 ILE A 27 10.112 -2.516 4.645 1.00 55.34 H new ATOM 0 HG21 ILE A 27 10.646 0.806 3.045 1.00 24.31 H new ATOM 0 HG22 ILE A 27 10.804 1.698 4.577 1.00 24.31 H new ATOM 0 HG23 ILE A 27 12.097 0.594 4.053 1.00 24.31 H new ATOM 0 HD11 ILE A 27 10.247 -2.697 2.208 1.00 14.12 H new ATOM 0 HD12 ILE A 27 8.967 -1.554 2.679 1.00 14.12 H new ATOM 0 HD13 ILE A 27 10.528 -0.945 2.081 1.00 14.12 H new ATOM 472 N GLY A 28 10.888 -2.800 6.930 1.00 74.25 N ATOM 473 CA GLY A 28 10.358 -3.995 7.559 1.00 34.35 C ATOM 474 C GLY A 28 10.096 -3.803 9.040 1.00 1.21 C ATOM 475 O GLY A 28 9.352 -4.570 9.650 1.00 65.41 O ATOM 0 H GLY A 28 11.802 -2.915 6.493 1.00 74.25 H new ATOM 0 HA2 GLY A 28 9.431 -4.282 7.063 1.00 34.35 H new ATOM 0 HA3 GLY A 28 11.061 -4.817 7.421 1.00 34.35 H new ATOM 479 N GLU A 29 10.710 -2.776 9.620 1.00 64.15 N ATOM 480 CA GLU A 29 10.541 -2.488 11.039 1.00 42.31 C ATOM 481 C GLU A 29 9.491 -1.401 11.252 1.00 45.10 C ATOM 482 O GLU A 29 8.368 -1.681 11.669 1.00 43.44 O ATOM 483 CB GLU A 29 11.873 -2.054 11.656 1.00 35.21 C ATOM 484 CG GLU A 29 11.739 -1.504 13.066 1.00 22.43 C ATOM 485 CD GLU A 29 11.116 -2.501 14.025 1.00 42.14 C ATOM 486 OE1 GLU A 29 11.748 -3.545 14.289 1.00 32.02 O ATOM 487 OE2 GLU A 29 9.996 -2.236 14.510 1.00 5.30 O ATOM 0 H GLU A 29 11.328 -2.130 9.129 1.00 64.15 H new ATOM 0 HA GLU A 29 10.201 -3.399 11.531 1.00 42.31 H new ATOM 0 HB2 GLU A 29 12.552 -2.906 11.670 1.00 35.21 H new ATOM 0 HB3 GLU A 29 12.328 -1.294 11.020 1.00 35.21 H new ATOM 0 HG2 GLU A 29 12.724 -1.217 13.435 1.00 22.43 H new ATOM 0 HG3 GLU A 29 11.131 -0.599 13.043 1.00 22.43 H new ATOM 494 N GLY A 30 9.867 -0.158 10.963 1.00 61.50 N ATOM 495 CA GLY A 30 8.948 0.952 11.130 1.00 51.14 C ATOM 496 C GLY A 30 9.636 2.297 11.010 1.00 3.33 C ATOM 497 O GLY A 30 9.445 3.176 11.851 1.00 44.22 O ATOM 0 H GLY A 30 10.791 0.099 10.616 1.00 61.50 H new ATOM 0 HA2 GLY A 30 8.159 0.883 10.381 1.00 51.14 H new ATOM 0 HA3 GLY A 30 8.468 0.879 12.106 1.00 51.14 H new ATOM 501 N TRP A 31 10.440 2.458 9.965 1.00 33.02 N ATOM 502 CA TRP A 31 11.161 3.706 9.740 1.00 35.12 C ATOM 503 C TRP A 31 10.198 4.834 9.387 1.00 0.53 C ATOM 504 O TRP A 31 8.986 4.633 9.328 1.00 35.42 O ATOM 505 CB TRP A 31 12.191 3.530 8.623 1.00 34.54 C ATOM 506 CG TRP A 31 13.556 3.170 9.126 1.00 1.21 C ATOM 507 CD1 TRP A 31 13.855 2.310 10.144 1.00 14.32 C ATOM 508 CD2 TRP A 31 14.807 3.663 8.635 1.00 63.14 C ATOM 509 NE1 TRP A 31 15.216 2.239 10.315 1.00 21.32 N ATOM 510 CE2 TRP A 31 15.823 3.058 9.401 1.00 41.41 C ATOM 511 CE3 TRP A 31 15.169 4.554 7.621 1.00 73.14 C ATOM 512 CZ2 TRP A 31 17.173 3.319 9.184 1.00 65.30 C ATOM 513 CZ3 TRP A 31 16.509 4.811 7.407 1.00 44.52 C ATOM 514 CH2 TRP A 31 17.499 4.195 8.185 1.00 54.33 C ATOM 0 H TRP A 31 10.609 1.740 9.260 1.00 33.02 H new ATOM 0 HA TRP A 31 11.678 3.970 10.663 1.00 35.12 H new ATOM 0 HB2 TRP A 31 11.847 2.753 7.940 1.00 34.54 H new ATOM 0 HB3 TRP A 31 12.255 4.454 8.049 1.00 34.54 H new ATOM 0 HD1 TRP A 31 13.128 1.766 10.729 1.00 14.32 H new ATOM 0 HE1 TRP A 31 15.697 1.668 11.010 1.00 21.32 H new ATOM 0 HE3 TRP A 31 14.414 5.033 7.015 1.00 73.14 H new ATOM 0 HZ2 TRP A 31 17.937 2.846 9.784 1.00 65.30 H new ATOM 0 HZ3 TRP A 31 16.799 5.499 6.626 1.00 44.52 H new ATOM 0 HH2 TRP A 31 18.538 4.416 7.992 1.00 54.33 H new ATOM 525 N ALA A 32 10.746 6.022 9.153 1.00 0.45 N ATOM 526 CA ALA A 32 9.935 7.182 8.804 1.00 3.31 C ATOM 527 C ALA A 32 9.819 7.335 7.291 1.00 0.34 C ATOM 528 O ALA A 32 10.199 6.440 6.537 1.00 62.43 O ATOM 529 CB ALA A 32 10.524 8.443 9.420 1.00 20.33 C ATOM 0 H ALA A 32 11.748 6.206 9.199 1.00 0.45 H new ATOM 0 HA ALA A 32 8.933 7.028 9.206 1.00 3.31 H new ATOM 0 HB1 ALA A 32 9.908 9.301 9.151 1.00 20.33 H new ATOM 0 HB2 ALA A 32 10.549 8.340 10.505 1.00 20.33 H new ATOM 0 HB3 ALA A 32 11.537 8.592 9.046 1.00 20.33 H new ATOM 535 N ILE A 33 9.291 8.474 6.855 1.00 3.14 N ATOM 536 CA ILE A 33 9.126 8.743 5.433 1.00 53.35 C ATOM 537 C ILE A 33 10.194 9.707 4.927 1.00 23.14 C ATOM 538 O ILE A 33 10.314 9.942 3.726 1.00 64.11 O ATOM 539 CB ILE A 33 7.735 9.332 5.129 1.00 62.41 C ATOM 540 CG1 ILE A 33 7.485 9.354 3.620 1.00 61.34 C ATOM 541 CG2 ILE A 33 7.614 10.732 5.712 1.00 75.40 C ATOM 542 CD1 ILE A 33 6.026 9.210 3.247 1.00 63.44 C ATOM 0 H ILE A 33 8.970 9.225 7.467 1.00 3.14 H new ATOM 0 HA ILE A 33 9.229 7.788 4.918 1.00 53.35 H new ATOM 0 HB ILE A 33 6.979 8.699 5.594 1.00 62.41 H new ATOM 0 HG12 ILE A 33 7.866 10.290 3.210 1.00 61.34 H new ATOM 0 HG13 ILE A 33 8.052 8.548 3.154 1.00 61.34 H new ATOM 0 HG21 ILE A 33 6.626 11.135 5.489 1.00 75.40 H new ATOM 0 HG22 ILE A 33 7.753 10.690 6.792 1.00 75.40 H new ATOM 0 HG23 ILE A 33 8.376 11.376 5.273 1.00 75.40 H new ATOM 0 HD11 ILE A 33 5.924 9.234 2.162 1.00 63.44 H new ATOM 0 HD12 ILE A 33 5.645 8.262 3.626 1.00 63.44 H new ATOM 0 HD13 ILE A 33 5.456 10.030 3.683 1.00 63.44 H new ATOM 554 N ASN A 34 10.970 10.260 5.854 1.00 12.51 N ATOM 555 CA ASN A 34 12.030 11.198 5.503 1.00 42.13 C ATOM 556 C ASN A 34 13.394 10.660 5.925 1.00 70.00 C ATOM 557 O ASN A 34 14.379 11.397 5.966 1.00 63.01 O ATOM 558 CB ASN A 34 11.779 12.555 6.162 1.00 15.53 C ATOM 559 CG ASN A 34 12.017 12.524 7.660 1.00 62.24 C ATOM 560 OD1 ASN A 34 11.193 12.016 8.420 1.00 11.02 O ATOM 561 ND2 ASN A 34 13.149 13.068 8.090 1.00 44.23 N ATOM 0 H ASN A 34 10.885 10.075 6.853 1.00 12.51 H new ATOM 0 HA ASN A 34 12.027 11.322 4.420 1.00 42.13 H new ATOM 0 HB2 ASN A 34 12.431 13.302 5.709 1.00 15.53 H new ATOM 0 HB3 ASN A 34 10.753 12.867 5.966 1.00 15.53 H new ATOM 0 HD21 ASN A 34 13.365 13.076 9.087 1.00 44.23 H new ATOM 0 HD22 ASN A 34 13.803 13.478 7.423 1.00 44.23 H new ATOM 568 N LYS A 35 13.444 9.370 6.238 1.00 74.41 N ATOM 569 CA LYS A 35 14.686 8.730 6.655 1.00 12.33 C ATOM 570 C LYS A 35 15.371 8.049 5.475 1.00 53.23 C ATOM 571 O LYS A 35 16.496 8.396 5.114 1.00 54.15 O ATOM 572 CB LYS A 35 14.411 7.706 7.759 1.00 13.50 C ATOM 573 CG LYS A 35 14.005 8.333 9.082 1.00 25.42 C ATOM 574 CD LYS A 35 15.184 8.434 10.036 1.00 64.35 C ATOM 575 CE LYS A 35 14.787 9.097 11.345 1.00 34.54 C ATOM 576 NZ LYS A 35 14.084 10.390 11.122 1.00 54.15 N ATOM 0 H LYS A 35 12.637 8.746 6.211 1.00 74.41 H new ATOM 0 HA LYS A 35 15.351 9.503 7.042 1.00 12.33 H new ATOM 0 HB2 LYS A 35 13.621 7.031 7.429 1.00 13.50 H new ATOM 0 HB3 LYS A 35 15.304 7.101 7.912 1.00 13.50 H new ATOM 0 HG2 LYS A 35 13.594 9.327 8.904 1.00 25.42 H new ATOM 0 HG3 LYS A 35 13.215 7.738 9.540 1.00 25.42 H new ATOM 0 HD2 LYS A 35 15.577 7.437 10.236 1.00 64.35 H new ATOM 0 HD3 LYS A 35 15.985 9.005 9.566 1.00 64.35 H new ATOM 0 HE2 LYS A 35 14.141 8.426 11.911 1.00 34.54 H new ATOM 0 HE3 LYS A 35 15.677 9.268 11.950 1.00 34.54 H new ATOM 0 HZ1 LYS A 35 14.026 10.913 12.019 1.00 54.15 H new ATOM 0 HZ2 LYS A 35 14.610 10.955 10.425 1.00 54.15 H new ATOM 0 HZ3 LYS A 35 13.124 10.206 10.766 1.00 54.15 H new ATOM 590 N ILE A 36 14.685 7.080 4.877 1.00 10.53 N ATOM 591 CA ILE A 36 15.227 6.354 3.736 1.00 20.51 C ATOM 592 C ILE A 36 15.750 7.312 2.672 1.00 40.12 C ATOM 593 O ILE A 36 16.697 6.998 1.951 1.00 63.35 O ATOM 594 CB ILE A 36 14.170 5.429 3.104 1.00 52.34 C ATOM 595 CG1 ILE A 36 12.838 6.168 2.956 1.00 32.23 C ATOM 596 CG2 ILE A 36 13.995 4.173 3.943 1.00 72.51 C ATOM 597 CD1 ILE A 36 11.783 5.371 2.221 1.00 21.33 C ATOM 0 H ILE A 36 13.753 6.780 5.164 1.00 10.53 H new ATOM 0 HA ILE A 36 16.051 5.747 4.111 1.00 20.51 H new ATOM 0 HB ILE A 36 14.513 5.134 2.112 1.00 52.34 H new ATOM 0 HG12 ILE A 36 12.463 6.426 3.946 1.00 32.23 H new ATOM 0 HG13 ILE A 36 13.009 7.105 2.426 1.00 32.23 H new ATOM 0 HG21 ILE A 36 13.245 3.530 3.483 1.00 72.51 H new ATOM 0 HG22 ILE A 36 14.944 3.639 4.002 1.00 72.51 H new ATOM 0 HG23 ILE A 36 13.671 4.448 4.947 1.00 72.51 H new ATOM 0 HD11 ILE A 36 10.866 5.956 2.153 1.00 21.33 H new ATOM 0 HD12 ILE A 36 12.138 5.136 1.218 1.00 21.33 H new ATOM 0 HD13 ILE A 36 11.584 4.446 2.762 1.00 21.33 H new ATOM 609 N ILE A 37 15.128 8.483 2.581 1.00 61.23 N ATOM 610 CA ILE A 37 15.533 9.489 1.607 1.00 71.44 C ATOM 611 C ILE A 37 16.915 10.044 1.932 1.00 64.22 C ATOM 612 O ILE A 37 17.893 9.744 1.246 1.00 40.50 O ATOM 613 CB ILE A 37 14.526 10.652 1.547 1.00 13.21 C ATOM 614 CG1 ILE A 37 13.137 10.135 1.166 1.00 63.43 C ATOM 615 CG2 ILE A 37 14.994 11.708 0.557 1.00 70.14 C ATOM 616 CD1 ILE A 37 12.043 11.167 1.325 1.00 31.41 C ATOM 0 H ILE A 37 14.342 8.758 3.170 1.00 61.23 H new ATOM 0 HA ILE A 37 15.562 8.994 0.636 1.00 71.44 H new ATOM 0 HB ILE A 37 14.464 11.110 2.534 1.00 13.21 H new ATOM 0 HG12 ILE A 37 13.156 9.795 0.131 1.00 63.43 H new ATOM 0 HG13 ILE A 37 12.899 9.268 1.782 1.00 63.43 H new ATOM 0 HG21 ILE A 37 14.271 12.523 0.526 1.00 70.14 H new ATOM 0 HG22 ILE A 37 15.964 12.095 0.869 1.00 70.14 H new ATOM 0 HG23 ILE A 37 15.082 11.264 -0.434 1.00 70.14 H new ATOM 0 HD11 ILE A 37 11.087 10.731 1.037 1.00 31.41 H new ATOM 0 HD12 ILE A 37 11.996 11.490 2.365 1.00 31.41 H new ATOM 0 HD13 ILE A 37 12.257 12.025 0.688 1.00 31.41 H new ATOM 628 N ASP A 38 16.990 10.853 2.983 1.00 34.51 N ATOM 629 CA ASP A 38 18.253 11.448 3.402 1.00 22.11 C ATOM 630 C ASP A 38 19.322 10.376 3.594 1.00 52.12 C ATOM 631 O ASP A 38 20.499 10.604 3.317 1.00 64.52 O ATOM 632 CB ASP A 38 18.065 12.236 4.699 1.00 30.34 C ATOM 633 CG ASP A 38 18.046 11.341 5.923 1.00 62.41 C ATOM 634 OD1 ASP A 38 19.133 10.905 6.357 1.00 65.15 O ATOM 635 OD2 ASP A 38 16.944 11.076 6.447 1.00 3.53 O ATOM 0 H ASP A 38 16.190 11.112 3.561 1.00 34.51 H new ATOM 0 HA ASP A 38 18.583 12.129 2.617 1.00 22.11 H new ATOM 0 HB2 ASP A 38 18.870 12.965 4.798 1.00 30.34 H new ATOM 0 HB3 ASP A 38 17.132 12.797 4.648 1.00 30.34 H new ATOM 640 N TRP A 39 18.903 9.209 4.070 1.00 51.30 N ATOM 641 CA TRP A 39 19.825 8.103 4.300 1.00 73.51 C ATOM 642 C TRP A 39 20.647 7.811 3.050 1.00 63.42 C ATOM 643 O TRP A 39 21.864 7.637 3.123 1.00 21.03 O ATOM 644 CB TRP A 39 19.055 6.850 4.723 1.00 50.30 C ATOM 645 CG TRP A 39 19.939 5.756 5.239 1.00 22.30 C ATOM 646 CD1 TRP A 39 20.351 5.574 6.528 1.00 2.24 C ATOM 647 CD2 TRP A 39 20.521 4.693 4.476 1.00 4.13 C ATOM 648 NE1 TRP A 39 21.155 4.463 6.613 1.00 34.41 N ATOM 649 CE2 TRP A 39 21.274 3.904 5.368 1.00 32.12 C ATOM 650 CE3 TRP A 39 20.479 4.330 3.128 1.00 52.15 C ATOM 651 CZ2 TRP A 39 21.977 2.776 4.952 1.00 10.44 C ATOM 652 CZ3 TRP A 39 21.178 3.211 2.716 1.00 15.15 C ATOM 653 CH2 TRP A 39 21.918 2.444 3.626 1.00 12.42 C ATOM 0 H TRP A 39 17.932 9.004 4.304 1.00 51.30 H new ATOM 0 HA TRP A 39 20.506 8.391 5.101 1.00 73.51 H new ATOM 0 HB2 TRP A 39 18.334 7.119 5.495 1.00 50.30 H new ATOM 0 HB3 TRP A 39 18.487 6.477 3.871 1.00 50.30 H new ATOM 0 HD1 TRP A 39 20.084 6.210 7.359 1.00 2.24 H new ATOM 0 HE1 TRP A 39 21.592 4.112 7.465 1.00 34.41 H new ATOM 0 HE3 TRP A 39 19.910 4.914 2.420 1.00 52.15 H new ATOM 0 HZ2 TRP A 39 22.549 2.184 5.652 1.00 10.44 H new ATOM 0 HZ3 TRP A 39 21.153 2.923 1.675 1.00 15.15 H new ATOM 0 HH2 TRP A 39 22.452 1.574 3.274 1.00 12.42 H new ATOM 664 N ILE A 40 19.976 7.758 1.904 1.00 3.02 N ATOM 665 CA ILE A 40 20.647 7.488 0.638 1.00 11.34 C ATOM 666 C ILE A 40 21.376 8.727 0.128 1.00 71.53 C ATOM 667 O ILE A 40 22.540 8.657 -0.266 1.00 4.22 O ATOM 668 CB ILE A 40 19.651 7.013 -0.436 1.00 62.11 C ATOM 669 CG1 ILE A 40 18.935 5.743 0.028 1.00 72.15 C ATOM 670 CG2 ILE A 40 20.371 6.771 -1.755 1.00 34.54 C ATOM 671 CD1 ILE A 40 17.620 5.499 -0.679 1.00 14.02 C ATOM 0 H ILE A 40 18.969 7.898 1.826 1.00 3.02 H new ATOM 0 HA ILE A 40 21.371 6.695 0.826 1.00 11.34 H new ATOM 0 HB ILE A 40 18.905 7.792 -0.590 1.00 62.11 H new ATOM 0 HG12 ILE A 40 19.590 4.887 -0.134 1.00 72.15 H new ATOM 0 HG13 ILE A 40 18.755 5.808 1.101 1.00 72.15 H new ATOM 0 HG21 ILE A 40 19.654 6.436 -2.505 1.00 34.54 H new ATOM 0 HG22 ILE A 40 20.839 7.697 -2.089 1.00 34.54 H new ATOM 0 HG23 ILE A 40 21.136 6.007 -1.617 1.00 34.54 H new ATOM 0 HD11 ILE A 40 17.168 4.582 -0.300 1.00 14.02 H new ATOM 0 HD12 ILE A 40 16.948 6.337 -0.497 1.00 14.02 H new ATOM 0 HD13 ILE A 40 17.796 5.401 -1.750 1.00 14.02 H new ATOM 683 N LYS A 41 20.683 9.860 0.138 1.00 3.42 N ATOM 684 CA LYS A 41 21.264 11.117 -0.321 1.00 22.44 C ATOM 685 C LYS A 41 22.587 11.395 0.386 1.00 20.42 C ATOM 686 O LYS A 41 23.498 11.990 -0.190 1.00 13.01 O ATOM 687 CB LYS A 41 20.291 12.272 -0.076 1.00 73.23 C ATOM 688 CG LYS A 41 20.170 13.224 -1.253 1.00 53.50 C ATOM 689 CD LYS A 41 19.829 14.633 -0.797 1.00 55.32 C ATOM 690 CE LYS A 41 19.273 15.470 -1.940 1.00 21.42 C ATOM 691 NZ LYS A 41 20.305 15.746 -2.978 1.00 32.44 N ATOM 0 H LYS A 41 19.718 9.934 0.459 1.00 3.42 H new ATOM 0 HA LYS A 41 21.454 11.031 -1.391 1.00 22.44 H new ATOM 0 HB2 LYS A 41 19.307 11.864 0.154 1.00 73.23 H new ATOM 0 HB3 LYS A 41 20.617 12.831 0.801 1.00 73.23 H new ATOM 0 HG2 LYS A 41 21.107 13.237 -1.809 1.00 53.50 H new ATOM 0 HG3 LYS A 41 19.399 12.865 -1.935 1.00 53.50 H new ATOM 0 HD2 LYS A 41 19.099 14.588 0.011 1.00 55.32 H new ATOM 0 HD3 LYS A 41 20.721 15.112 -0.394 1.00 55.32 H new ATOM 0 HE2 LYS A 41 18.430 14.949 -2.395 1.00 21.42 H new ATOM 0 HE3 LYS A 41 18.891 16.413 -1.548 1.00 21.42 H new ATOM 0 HZ1 LYS A 41 19.887 16.318 -3.739 1.00 32.44 H new ATOM 0 HZ2 LYS A 41 21.098 16.265 -2.550 1.00 32.44 H new ATOM 0 HZ3 LYS A 41 20.651 14.847 -3.371 1.00 32.44 H new ATOM 705 N LYS A 42 22.687 10.959 1.637 1.00 21.44 N ATOM 706 CA LYS A 42 23.899 11.158 2.423 1.00 64.52 C ATOM 707 C LYS A 42 24.965 10.133 2.047 1.00 44.31 C ATOM 708 O LYS A 42 26.139 10.472 1.894 1.00 25.02 O ATOM 709 CB LYS A 42 23.586 11.058 3.917 1.00 35.33 C ATOM 710 CG LYS A 42 24.704 11.568 4.809 1.00 2.11 C ATOM 711 CD LYS A 42 24.603 10.996 6.213 1.00 21.30 C ATOM 712 CE LYS A 42 23.496 11.667 7.010 1.00 13.54 C ATOM 713 NZ LYS A 42 23.874 13.044 7.435 1.00 64.31 N ATOM 0 H LYS A 42 21.942 10.465 2.129 1.00 21.44 H new ATOM 0 HA LYS A 42 24.284 12.154 2.205 1.00 64.52 H new ATOM 0 HB2 LYS A 42 22.678 11.623 4.128 1.00 35.33 H new ATOM 0 HB3 LYS A 42 23.379 10.017 4.167 1.00 35.33 H new ATOM 0 HG2 LYS A 42 25.667 11.301 4.375 1.00 2.11 H new ATOM 0 HG3 LYS A 42 24.666 12.656 4.855 1.00 2.11 H new ATOM 0 HD2 LYS A 42 24.414 9.924 6.157 1.00 21.30 H new ATOM 0 HD3 LYS A 42 25.554 11.126 6.729 1.00 21.30 H new ATOM 0 HE2 LYS A 42 22.589 11.709 6.407 1.00 13.54 H new ATOM 0 HE3 LYS A 42 23.266 11.066 7.890 1.00 13.54 H new ATOM 0 HZ1 LYS A 42 23.172 13.403 8.113 1.00 64.31 H new ATOM 0 HZ2 LYS A 42 24.811 13.023 7.885 1.00 64.31 H new ATOM 0 HZ3 LYS A 42 23.903 13.668 6.604 1.00 64.31 H new ATOM 727 N HIS A 43 24.549 8.880 1.898 1.00 71.22 N ATOM 728 CA HIS A 43 25.468 7.806 1.537 1.00 3.44 C ATOM 729 C HIS A 43 26.181 8.119 0.225 1.00 1.42 C ATOM 730 O HIS A 43 27.404 8.264 0.191 1.00 34.51 O ATOM 731 CB HIS A 43 24.716 6.480 1.419 1.00 4.41 C ATOM 732 CG HIS A 43 24.817 5.624 2.644 1.00 74.24 C ATOM 733 ND1 HIS A 43 25.556 4.461 2.690 1.00 3.03 N ATOM 734 CD2 HIS A 43 24.266 5.767 3.872 1.00 43.31 C ATOM 735 CE1 HIS A 43 25.455 3.925 3.894 1.00 43.53 C ATOM 736 NE2 HIS A 43 24.678 4.699 4.630 1.00 3.11 N ATOM 0 H HIS A 43 23.581 8.583 2.022 1.00 71.22 H new ATOM 0 HA HIS A 43 26.216 7.721 2.325 1.00 3.44 H new ATOM 0 HB2 HIS A 43 23.665 6.685 1.214 1.00 4.41 H new ATOM 0 HB3 HIS A 43 25.105 5.926 0.565 1.00 4.41 H new ATOM 0 HD2 HIS A 43 23.622 6.571 4.195 1.00 43.31 H new ATOM 0 HE1 HIS A 43 25.927 3.010 4.220 1.00 43.53 H new ATOM 0 HE2 HIS A 43 24.425 4.531 5.604 1.00 3.11 H new ATOM 744 N ILE A 44 25.410 8.222 -0.852 1.00 14.13 N ATOM 745 CA ILE A 44 25.968 8.518 -2.165 1.00 52.12 C ATOM 746 C ILE A 44 26.829 9.776 -2.126 1.00 12.00 C ATOM 747 O ILE A 44 26.507 10.740 -1.431 1.00 50.24 O ATOM 748 CB ILE A 44 24.860 8.701 -3.220 1.00 20.55 C ATOM 749 CG1 ILE A 44 24.038 9.955 -2.916 1.00 30.35 C ATOM 750 CG2 ILE A 44 23.964 7.472 -3.265 1.00 23.42 C ATOM 751 CD1 ILE A 44 22.938 10.215 -3.921 1.00 64.21 C ATOM 0 H ILE A 44 24.397 8.105 -0.841 1.00 14.13 H new ATOM 0 HA ILE A 44 26.587 7.665 -2.444 1.00 52.12 H new ATOM 0 HB ILE A 44 25.326 8.823 -4.198 1.00 20.55 H new ATOM 0 HG12 ILE A 44 23.597 9.859 -1.924 1.00 30.35 H new ATOM 0 HG13 ILE A 44 24.704 10.818 -2.887 1.00 30.35 H new ATOM 0 HG21 ILE A 44 23.186 7.616 -4.015 1.00 23.42 H new ATOM 0 HG22 ILE A 44 24.560 6.597 -3.524 1.00 23.42 H new ATOM 0 HG23 ILE A 44 23.503 7.322 -2.289 1.00 23.42 H new ATOM 0 HD11 ILE A 44 22.397 11.119 -3.642 1.00 64.21 H new ATOM 0 HD12 ILE A 44 23.373 10.343 -4.912 1.00 64.21 H new ATOM 0 HD13 ILE A 44 22.250 9.370 -3.934 1.00 64.21 H new TER 763 ILE A 44