USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=4 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 Set 1.1: A 20 TYR OH : rot -60:sc= 0.619 USER MOD Set 1.2: A 24 MET CE :methyl 180:sc= -0.018 (180deg=0) USER MOD Single : A 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0757) 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= -0.225 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.4 K(o=-1.4,f=-2.2) USER MOD Single : A 25 GLN : amide:sc= -0.442 X(o=-0.44,f=-0.43) USER MOD Single : A 34 ASN : amide:sc= -2.66! K(o=-2.7!,f=-0.1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -128:sc= -0.17 (180deg=-0.736) USER MOD Single : A 43 HIS : no HD1:sc= -0.527 X(o=-0.53,f=-0.79) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 1.339 -0.786 -1.414 1.00 44.14 N HETATM 2 CN FME A 1 0.696 0.064 -0.529 1.00 22.21 C HETATM 3 O1 FME A 1 0.506 1.239 -0.738 1.00 64.33 O HETATM 4 CA FME A 1 1.573 -0.262 -2.782 1.00 61.41 C HETATM 5 CB FME A 1 0.251 0.090 -3.502 1.00 60.52 C HETATM 6 CG FME A 1 -0.675 -1.113 -3.768 1.00 0.55 C HETATM 7 SD FME A 1 -2.168 -0.528 -4.640 1.00 24.40 S HETATM 8 CE FME A 1 -3.188 -2.012 -4.414 1.00 35.03 C HETATM 9 C FME A 1 2.640 0.831 -2.829 1.00 73.45 C HETATM 10 O FME A 1 2.415 1.974 -2.436 1.00 3.42 O HETATM 0 HG3 FME A 1 -0.157 -1.862 -4.368 1.00 0.55 H new HETATM 0 HG2 FME A 1 -0.950 -1.592 -2.828 1.00 0.55 H new HETATM 0 HE3 FME A 1 -4.161 -1.860 -4.882 1.00 35.03 H new HETATM 0 HE2 FME A 1 -2.693 -2.867 -4.875 1.00 35.03 H new HETATM 0 HE1 FME A 1 -3.323 -2.202 -3.349 1.00 35.03 H new HETATM 0 HCN FME A 1 0.340 -0.352 0.413 1.00 22.21 H new HETATM 0 HB3 FME A 1 -0.290 0.822 -2.903 1.00 60.52 H new HETATM 0 HB2 FME A 1 0.487 0.568 -4.453 1.00 60.52 H new HETATM 0 HA FME A 1 2.006 -1.073 -3.368 1.00 61.41 H new HETATM 0 H FME A 1 1.636 -1.722 -1.140 1.00 44.14 H new ATOM 20 N GLY A 2 3.808 0.459 -3.346 1.00 14.43 N ATOM 21 CA GLY A 2 4.898 1.409 -3.472 1.00 21.42 C ATOM 22 C GLY A 2 5.737 1.499 -2.212 1.00 70.55 C ATOM 23 O GLY A 2 5.637 2.467 -1.460 1.00 11.01 O ATOM 0 H GLY A 2 4.018 -0.482 -3.679 1.00 14.43 H new ATOM 0 HA2 GLY A 2 5.534 1.119 -4.308 1.00 21.42 H new ATOM 0 HA3 GLY A 2 4.493 2.393 -3.706 1.00 21.42 H new ATOM 27 N ALA A 3 6.565 0.485 -1.982 1.00 4.44 N ATOM 28 CA ALA A 3 7.425 0.454 -0.805 1.00 1.41 C ATOM 29 C ALA A 3 8.828 0.952 -1.137 1.00 31.34 C ATOM 30 O ALA A 3 9.309 1.920 -0.547 1.00 54.35 O ATOM 31 CB ALA A 3 7.484 -0.954 -0.231 1.00 40.52 C ATOM 0 H ALA A 3 6.658 -0.325 -2.595 1.00 4.44 H new ATOM 0 HA ALA A 3 6.999 1.122 -0.056 1.00 1.41 H new ATOM 0 HB1 ALA A 3 8.130 -0.962 0.647 1.00 40.52 H new ATOM 0 HB2 ALA A 3 6.481 -1.274 0.053 1.00 40.52 H new ATOM 0 HB3 ALA A 3 7.883 -1.636 -0.981 1.00 40.52 H new ATOM 37 N ILE A 4 9.479 0.283 -2.082 1.00 25.11 N ATOM 38 CA ILE A 4 10.827 0.658 -2.491 1.00 62.04 C ATOM 39 C ILE A 4 10.794 1.657 -3.643 1.00 72.33 C ATOM 40 O ILE A 4 11.725 2.440 -3.826 1.00 40.02 O ATOM 41 CB ILE A 4 11.649 -0.573 -2.918 1.00 1.24 C ATOM 42 CG1 ILE A 4 11.518 -1.686 -1.876 1.00 63.13 C ATOM 43 CG2 ILE A 4 13.109 -0.193 -3.114 1.00 40.40 C ATOM 44 CD1 ILE A 4 11.955 -1.270 -0.489 1.00 33.11 C ATOM 0 H ILE A 4 9.095 -0.521 -2.579 1.00 25.11 H new ATOM 0 HA ILE A 4 11.302 1.120 -1.626 1.00 62.04 H new ATOM 0 HB ILE A 4 11.259 -0.941 -3.867 1.00 1.24 H new ATOM 0 HG12 ILE A 4 10.480 -2.016 -1.837 1.00 63.13 H new ATOM 0 HG13 ILE A 4 12.113 -2.542 -2.194 1.00 63.13 H new ATOM 0 HG21 ILE A 4 13.677 -1.073 -3.415 1.00 40.40 H new ATOM 0 HG22 ILE A 4 13.185 0.571 -3.888 1.00 40.40 H new ATOM 0 HG23 ILE A 4 13.512 0.196 -2.179 1.00 40.40 H new ATOM 0 HD11 ILE A 4 11.835 -2.108 0.197 1.00 33.11 H new ATOM 0 HD12 ILE A 4 13.002 -0.968 -0.513 1.00 33.11 H new ATOM 0 HD13 ILE A 4 11.344 -0.434 -0.150 1.00 33.11 H new ATOM 56 N ALA A 5 9.713 1.624 -4.416 1.00 43.04 N ATOM 57 CA ALA A 5 9.556 2.529 -5.548 1.00 62.13 C ATOM 58 C ALA A 5 9.763 3.979 -5.125 1.00 12.14 C ATOM 59 O ALA A 5 10.192 4.815 -5.921 1.00 32.52 O ATOM 60 CB ALA A 5 8.183 2.352 -6.179 1.00 31.30 C ATOM 0 H ALA A 5 8.934 0.981 -4.279 1.00 43.04 H new ATOM 0 HA ALA A 5 10.318 2.282 -6.287 1.00 62.13 H new ATOM 0 HB1 ALA A 5 8.080 3.034 -7.023 1.00 31.30 H new ATOM 0 HB2 ALA A 5 8.072 1.325 -6.527 1.00 31.30 H new ATOM 0 HB3 ALA A 5 7.412 2.570 -5.440 1.00 31.30 H new ATOM 66 N LYS A 6 9.454 4.272 -3.866 1.00 3.50 N ATOM 67 CA LYS A 6 9.606 5.622 -3.335 1.00 64.11 C ATOM 68 C LYS A 6 11.031 6.129 -3.537 1.00 31.44 C ATOM 69 O LYS A 6 11.244 7.292 -3.881 1.00 1.04 O ATOM 70 CB LYS A 6 9.249 5.650 -1.847 1.00 65.02 C ATOM 71 CG LYS A 6 7.783 5.372 -1.568 1.00 54.02 C ATOM 72 CD LYS A 6 6.926 6.603 -1.811 1.00 12.34 C ATOM 73 CE LYS A 6 7.114 7.639 -0.712 1.00 65.44 C ATOM 74 NZ LYS A 6 5.931 8.533 -0.584 1.00 34.22 N ATOM 0 H LYS A 6 9.097 3.593 -3.194 1.00 3.50 H new ATOM 0 HA LYS A 6 8.926 6.278 -3.878 1.00 64.11 H new ATOM 0 HB2 LYS A 6 9.856 4.912 -1.322 1.00 65.02 H new ATOM 0 HB3 LYS A 6 9.509 6.626 -1.438 1.00 65.02 H new ATOM 0 HG2 LYS A 6 7.439 4.557 -2.204 1.00 54.02 H new ATOM 0 HG3 LYS A 6 7.664 5.043 -0.536 1.00 54.02 H new ATOM 0 HD2 LYS A 6 7.183 7.042 -2.775 1.00 12.34 H new ATOM 0 HD3 LYS A 6 5.877 6.313 -1.863 1.00 12.34 H new ATOM 0 HE2 LYS A 6 7.291 7.133 0.237 1.00 65.44 H new ATOM 0 HE3 LYS A 6 8.000 8.237 -0.925 1.00 65.44 H new ATOM 0 HZ1 LYS A 6 6.099 9.224 0.175 1.00 34.22 H new ATOM 0 HZ2 LYS A 6 5.777 9.035 -1.482 1.00 34.22 H new ATOM 0 HZ3 LYS A 6 5.090 7.965 -0.356 1.00 34.22 H new ATOM 88 N LEU A 7 12.003 5.249 -3.322 1.00 33.30 N ATOM 89 CA LEU A 7 13.408 5.607 -3.482 1.00 31.42 C ATOM 90 C LEU A 7 13.797 5.639 -4.956 1.00 65.42 C ATOM 91 O LEU A 7 14.699 6.376 -5.355 1.00 62.41 O ATOM 92 CB LEU A 7 14.296 4.614 -2.729 1.00 41.22 C ATOM 93 CG LEU A 7 14.152 4.605 -1.207 1.00 4.41 C ATOM 94 CD1 LEU A 7 14.166 6.025 -0.661 1.00 73.13 C ATOM 95 CD2 LEU A 7 12.876 3.886 -0.796 1.00 20.11 C ATOM 0 H LEU A 7 11.844 4.283 -3.037 1.00 33.30 H new ATOM 0 HA LEU A 7 13.554 6.604 -3.066 1.00 31.42 H new ATOM 0 HB2 LEU A 7 14.082 3.612 -3.100 1.00 41.22 H new ATOM 0 HB3 LEU A 7 15.336 4.829 -2.974 1.00 41.22 H new ATOM 0 HG LEU A 7 15.000 4.067 -0.784 1.00 4.41 H new ATOM 0 HD11 LEU A 7 14.062 5.999 0.424 1.00 73.13 H new ATOM 0 HD12 LEU A 7 15.108 6.507 -0.924 1.00 73.13 H new ATOM 0 HD13 LEU A 7 13.338 6.588 -1.091 1.00 73.13 H new ATOM 0 HD21 LEU A 7 12.790 3.889 0.291 1.00 20.11 H new ATOM 0 HD22 LEU A 7 12.015 4.396 -1.230 1.00 20.11 H new ATOM 0 HD23 LEU A 7 12.907 2.857 -1.154 1.00 20.11 H new ATOM 107 N VAL A 8 13.110 4.835 -5.762 1.00 41.51 N ATOM 108 CA VAL A 8 13.382 4.774 -7.193 1.00 54.03 C ATOM 109 C VAL A 8 13.144 6.126 -7.856 1.00 50.13 C ATOM 110 O VAL A 8 14.046 6.694 -8.471 1.00 52.42 O ATOM 111 CB VAL A 8 12.505 3.714 -7.886 1.00 31.21 C ATOM 112 CG1 VAL A 8 12.763 3.704 -9.385 1.00 34.11 C ATOM 113 CG2 VAL A 8 12.756 2.339 -7.284 1.00 45.43 C ATOM 0 H VAL A 8 12.361 4.217 -5.448 1.00 41.51 H new ATOM 0 HA VAL A 8 14.430 4.497 -7.304 1.00 54.03 H new ATOM 0 HB VAL A 8 11.458 3.971 -7.724 1.00 31.21 H new ATOM 0 HG11 VAL A 8 12.135 2.949 -9.857 1.00 34.11 H new ATOM 0 HG12 VAL A 8 12.528 4.684 -9.801 1.00 34.11 H new ATOM 0 HG13 VAL A 8 13.811 3.472 -9.572 1.00 34.11 H new ATOM 0 HG21 VAL A 8 12.128 1.602 -7.785 1.00 45.43 H new ATOM 0 HG22 VAL A 8 13.804 2.071 -7.414 1.00 45.43 H new ATOM 0 HG23 VAL A 8 12.515 2.358 -6.221 1.00 45.43 H new ATOM 123 N ALA A 9 11.924 6.636 -7.726 1.00 53.35 N ATOM 124 CA ALA A 9 11.568 7.923 -8.311 1.00 14.32 C ATOM 125 C ALA A 9 12.304 9.064 -7.616 1.00 53.02 C ATOM 126 O ALA A 9 12.503 10.132 -8.195 1.00 51.13 O ATOM 127 CB ALA A 9 10.063 8.139 -8.235 1.00 5.42 C ATOM 0 H ALA A 9 11.165 6.178 -7.221 1.00 53.35 H new ATOM 0 HA ALA A 9 11.870 7.915 -9.358 1.00 14.32 H new ATOM 0 HB1 ALA A 9 9.811 9.104 -8.675 1.00 5.42 H new ATOM 0 HB2 ALA A 9 9.554 7.346 -8.783 1.00 5.42 H new ATOM 0 HB3 ALA A 9 9.745 8.122 -7.193 1.00 5.42 H new ATOM 133 N LYS A 10 12.705 8.831 -6.371 1.00 44.42 N ATOM 134 CA LYS A 10 13.420 9.839 -5.597 1.00 22.14 C ATOM 135 C LYS A 10 14.871 9.950 -6.055 1.00 73.32 C ATOM 136 O LYS A 10 15.427 11.045 -6.127 1.00 44.53 O ATOM 137 CB LYS A 10 13.370 9.496 -4.106 1.00 22.00 C ATOM 138 CG LYS A 10 12.168 10.082 -3.387 1.00 55.30 C ATOM 139 CD LYS A 10 12.277 11.592 -3.257 1.00 3.24 C ATOM 140 CE LYS A 10 10.952 12.214 -2.844 1.00 73.24 C ATOM 141 NZ LYS A 10 9.971 12.222 -3.965 1.00 34.24 N ATOM 0 H LYS A 10 12.547 7.953 -5.876 1.00 44.42 H new ATOM 0 HA LYS A 10 12.932 10.800 -5.760 1.00 22.14 H new ATOM 0 HB2 LYS A 10 13.358 8.412 -3.991 1.00 22.00 H new ATOM 0 HB3 LYS A 10 14.280 9.857 -3.628 1.00 22.00 H new ATOM 0 HG2 LYS A 10 11.258 9.828 -3.931 1.00 55.30 H new ATOM 0 HG3 LYS A 10 12.083 9.636 -2.396 1.00 55.30 H new ATOM 0 HD2 LYS A 10 13.042 11.840 -2.521 1.00 3.24 H new ATOM 0 HD3 LYS A 10 12.599 12.018 -4.207 1.00 3.24 H new ATOM 0 HE2 LYS A 10 10.537 11.660 -2.002 1.00 73.24 H new ATOM 0 HE3 LYS A 10 11.121 13.235 -2.502 1.00 73.24 H new ATOM 0 HZ1 LYS A 10 9.155 12.814 -3.708 1.00 34.24 H new ATOM 0 HZ2 LYS A 10 10.423 12.607 -4.819 1.00 34.24 H new ATOM 0 HZ3 LYS A 10 9.649 11.251 -4.151 1.00 34.24 H new ATOM 155 N PHE A 11 15.477 8.809 -6.365 1.00 63.34 N ATOM 156 CA PHE A 11 16.863 8.778 -6.818 1.00 3.12 C ATOM 157 C PHE A 11 16.971 8.134 -8.197 1.00 1.20 C ATOM 158 O PHE A 11 17.171 8.818 -9.200 1.00 2.44 O ATOM 159 CB PHE A 11 17.732 8.014 -5.816 1.00 60.04 C ATOM 160 CG PHE A 11 17.893 8.721 -4.501 1.00 63.20 C ATOM 161 CD1 PHE A 11 18.781 9.776 -4.371 1.00 43.51 C ATOM 162 CD2 PHE A 11 17.157 8.330 -3.395 1.00 15.14 C ATOM 163 CE1 PHE A 11 18.932 10.428 -3.162 1.00 22.14 C ATOM 164 CE2 PHE A 11 17.303 8.978 -2.182 1.00 52.15 C ATOM 165 CZ PHE A 11 18.191 10.029 -2.066 1.00 41.23 C ATOM 0 H PHE A 11 15.030 7.894 -6.311 1.00 63.34 H new ATOM 0 HA PHE A 11 17.219 9.806 -6.888 1.00 3.12 H new ATOM 0 HB2 PHE A 11 17.292 7.032 -5.640 1.00 60.04 H new ATOM 0 HB3 PHE A 11 18.717 7.848 -6.253 1.00 60.04 H new ATOM 0 HD1 PHE A 11 19.362 10.093 -5.224 1.00 43.51 H new ATOM 0 HD2 PHE A 11 16.461 7.509 -3.481 1.00 15.14 H new ATOM 0 HE1 PHE A 11 19.629 11.249 -3.074 1.00 22.14 H new ATOM 0 HE2 PHE A 11 16.723 8.663 -1.327 1.00 52.15 H new ATOM 0 HZ PHE A 11 18.306 10.538 -1.121 1.00 41.23 H new ATOM 175 N GLY A 12 16.837 6.812 -8.238 1.00 64.15 N ATOM 176 CA GLY A 12 16.923 6.097 -9.498 1.00 64.23 C ATOM 177 C GLY A 12 16.890 4.593 -9.315 1.00 33.53 C ATOM 178 O GLY A 12 17.304 4.078 -8.276 1.00 1.11 O ATOM 0 H GLY A 12 16.671 6.224 -7.422 1.00 64.15 H new ATOM 0 HA2 GLY A 12 16.097 6.400 -10.141 1.00 64.23 H new ATOM 0 HA3 GLY A 12 17.844 6.378 -10.009 1.00 64.23 H new ATOM 182 N TRP A 13 16.394 3.886 -10.324 1.00 12.20 N ATOM 183 CA TRP A 13 16.306 2.431 -10.268 1.00 11.30 C ATOM 184 C TRP A 13 17.648 1.819 -9.880 1.00 54.44 C ATOM 185 O TRP A 13 17.766 1.102 -8.887 1.00 12.44 O ATOM 186 CB TRP A 13 15.849 1.875 -11.617 1.00 55.24 C ATOM 187 CG TRP A 13 14.552 1.127 -11.543 1.00 22.32 C ATOM 188 CD1 TRP A 13 13.537 1.154 -12.455 1.00 75.45 C ATOM 189 CD2 TRP A 13 14.132 0.242 -10.498 1.00 43.22 C ATOM 190 NE1 TRP A 13 12.510 0.339 -12.041 1.00 44.10 N ATOM 191 CE2 TRP A 13 12.852 -0.232 -10.844 1.00 34.13 C ATOM 192 CE3 TRP A 13 14.714 -0.197 -9.306 1.00 10.10 C ATOM 193 CZ2 TRP A 13 12.145 -1.122 -10.038 1.00 44.44 C ATOM 194 CZ3 TRP A 13 14.012 -1.079 -8.508 1.00 34.54 C ATOM 195 CH2 TRP A 13 12.739 -1.535 -8.877 1.00 11.13 C ATOM 0 H TRP A 13 16.047 4.296 -11.191 1.00 12.20 H new ATOM 0 HA TRP A 13 15.573 2.165 -9.506 1.00 11.30 H new ATOM 0 HB2 TRP A 13 15.746 2.698 -12.325 1.00 55.24 H new ATOM 0 HB3 TRP A 13 16.621 1.212 -12.009 1.00 55.24 H new ATOM 0 HD1 TRP A 13 13.540 1.731 -13.368 1.00 75.45 H new ATOM 0 HE1 TRP A 13 11.636 0.185 -12.543 1.00 44.10 H new ATOM 0 HE3 TRP A 13 15.695 0.147 -9.014 1.00 10.10 H new ATOM 0 HZ2 TRP A 13 11.163 -1.473 -10.320 1.00 44.44 H new ATOM 0 HZ3 TRP A 13 14.452 -1.423 -7.584 1.00 34.54 H new ATOM 0 HH2 TRP A 13 12.217 -2.226 -8.232 1.00 11.13 H new ATOM 206 N PRO A 14 18.684 2.107 -10.681 1.00 41.45 N ATOM 207 CA PRO A 14 20.037 1.595 -10.441 1.00 15.50 C ATOM 208 C PRO A 14 20.685 2.225 -9.213 1.00 33.24 C ATOM 209 O PRO A 14 21.771 1.821 -8.797 1.00 43.13 O ATOM 210 CB PRO A 14 20.797 1.992 -11.709 1.00 54.11 C ATOM 211 CG PRO A 14 20.061 3.175 -12.238 1.00 33.34 C ATOM 212 CD PRO A 14 18.616 2.955 -11.883 1.00 51.54 C ATOM 0 HA PRO A 14 20.038 0.523 -10.245 1.00 15.50 H new ATOM 0 HB2 PRO A 14 21.835 2.239 -11.487 1.00 54.11 H new ATOM 0 HB3 PRO A 14 20.811 1.178 -12.434 1.00 54.11 H new ATOM 0 HG2 PRO A 14 20.436 4.098 -11.795 1.00 33.34 H new ATOM 0 HG3 PRO A 14 20.189 3.264 -13.317 1.00 33.34 H new ATOM 0 HD2 PRO A 14 18.104 3.896 -11.682 1.00 51.54 H new ATOM 0 HD3 PRO A 14 18.074 2.464 -12.691 1.00 51.54 H new ATOM 220 N ILE A 15 20.011 3.215 -8.636 1.00 25.52 N ATOM 221 CA ILE A 15 20.522 3.898 -7.454 1.00 21.22 C ATOM 222 C ILE A 15 19.969 3.275 -6.177 1.00 31.23 C ATOM 223 O ILE A 15 20.567 3.391 -5.107 1.00 20.51 O ATOM 224 CB ILE A 15 20.170 5.397 -7.474 1.00 43.14 C ATOM 225 CG1 ILE A 15 20.775 6.068 -8.709 1.00 40.32 C ATOM 226 CG2 ILE A 15 20.661 6.074 -6.203 1.00 70.32 C ATOM 227 CD1 ILE A 15 22.287 6.050 -8.727 1.00 45.10 C ATOM 0 H ILE A 15 19.111 3.561 -8.968 1.00 25.52 H new ATOM 0 HA ILE A 15 21.606 3.787 -7.470 1.00 21.22 H new ATOM 0 HB ILE A 15 19.086 5.500 -7.521 1.00 43.14 H new ATOM 0 HG12 ILE A 15 20.403 5.568 -9.603 1.00 40.32 H new ATOM 0 HG13 ILE A 15 20.431 7.101 -8.756 1.00 40.32 H new ATOM 0 HG21 ILE A 15 20.405 7.133 -6.232 1.00 70.32 H new ATOM 0 HG22 ILE A 15 20.188 5.610 -5.338 1.00 70.32 H new ATOM 0 HG23 ILE A 15 21.743 5.965 -6.127 1.00 70.32 H new ATOM 0 HD11 ILE A 15 22.646 6.543 -9.631 1.00 45.10 H new ATOM 0 HD12 ILE A 15 22.668 6.576 -7.851 1.00 45.10 H new ATOM 0 HD13 ILE A 15 22.639 5.018 -8.712 1.00 45.10 H new ATOM 239 N VAL A 16 18.823 2.612 -6.296 1.00 70.34 N ATOM 240 CA VAL A 16 18.190 1.967 -5.152 1.00 73.02 C ATOM 241 C VAL A 16 18.594 0.500 -5.055 1.00 10.23 C ATOM 242 O VAL A 16 18.624 -0.076 -3.967 1.00 72.32 O ATOM 243 CB VAL A 16 16.654 2.061 -5.234 1.00 65.40 C ATOM 244 CG1 VAL A 16 16.197 3.500 -5.052 1.00 34.44 C ATOM 245 CG2 VAL A 16 16.156 1.498 -6.557 1.00 25.44 C ATOM 0 H VAL A 16 18.314 2.508 -7.174 1.00 70.34 H new ATOM 0 HA VAL A 16 18.532 2.495 -4.262 1.00 73.02 H new ATOM 0 HB VAL A 16 16.227 1.465 -4.428 1.00 65.40 H new ATOM 0 HG11 VAL A 16 15.110 3.547 -5.113 1.00 34.44 H new ATOM 0 HG12 VAL A 16 16.522 3.864 -4.077 1.00 34.44 H new ATOM 0 HG13 VAL A 16 16.631 4.122 -5.835 1.00 34.44 H new ATOM 0 HG21 VAL A 16 15.069 1.572 -6.598 1.00 25.44 H new ATOM 0 HG22 VAL A 16 16.590 2.066 -7.380 1.00 25.44 H new ATOM 0 HG23 VAL A 16 16.452 0.452 -6.642 1.00 25.44 H new ATOM 255 N LYS A 17 18.905 -0.099 -6.199 1.00 24.22 N ATOM 256 CA LYS A 17 19.310 -1.499 -6.244 1.00 63.22 C ATOM 257 C LYS A 17 20.570 -1.728 -5.415 1.00 71.40 C ATOM 258 O LYS A 17 20.779 -2.813 -4.871 1.00 40.01 O ATOM 259 CB LYS A 17 19.553 -1.935 -7.691 1.00 42.41 C ATOM 260 CG LYS A 17 18.323 -2.515 -8.366 1.00 73.03 C ATOM 261 CD LYS A 17 18.181 -4.001 -8.085 1.00 20.53 C ATOM 262 CE LYS A 17 16.798 -4.511 -8.462 1.00 3.13 C ATOM 263 NZ LYS A 17 16.705 -4.842 -9.911 1.00 22.14 N ATOM 0 H LYS A 17 18.884 0.363 -7.108 1.00 24.22 H new ATOM 0 HA LYS A 17 18.504 -2.098 -5.821 1.00 63.22 H new ATOM 0 HB2 LYS A 17 19.902 -1.078 -8.266 1.00 42.41 H new ATOM 0 HB3 LYS A 17 20.351 -2.677 -7.709 1.00 42.41 H new ATOM 0 HG2 LYS A 17 17.434 -1.991 -8.016 1.00 73.03 H new ATOM 0 HG3 LYS A 17 18.386 -2.352 -9.442 1.00 73.03 H new ATOM 0 HD2 LYS A 17 18.938 -4.552 -8.644 1.00 20.53 H new ATOM 0 HD3 LYS A 17 18.364 -4.191 -7.028 1.00 20.53 H new ATOM 0 HE2 LYS A 17 16.564 -5.397 -7.871 1.00 3.13 H new ATOM 0 HE3 LYS A 17 16.052 -3.756 -8.213 1.00 3.13 H new ATOM 0 HZ1 LYS A 17 15.748 -5.186 -10.128 1.00 22.14 H new ATOM 0 HZ2 LYS A 17 16.903 -3.991 -10.475 1.00 22.14 H new ATOM 0 HZ3 LYS A 17 17.399 -5.581 -10.144 1.00 22.14 H new ATOM 277 N LYS A 18 21.406 -0.700 -5.321 1.00 61.10 N ATOM 278 CA LYS A 18 22.644 -0.788 -4.556 1.00 2.42 C ATOM 279 C LYS A 18 22.365 -0.704 -3.058 1.00 64.25 C ATOM 280 O LYS A 18 22.937 -1.456 -2.268 1.00 51.41 O ATOM 281 CB LYS A 18 23.604 0.330 -4.970 1.00 13.43 C ATOM 282 CG LYS A 18 25.017 0.144 -4.445 1.00 40.13 C ATOM 283 CD LYS A 18 25.954 1.217 -4.974 1.00 12.53 C ATOM 284 CE LYS A 18 26.425 0.901 -6.385 1.00 32.21 C ATOM 285 NZ LYS A 18 27.554 -0.070 -6.388 1.00 4.50 N ATOM 0 H LYS A 18 21.249 0.205 -5.765 1.00 61.10 H new ATOM 0 HA LYS A 18 23.106 -1.752 -4.769 1.00 2.42 H new ATOM 0 HB2 LYS A 18 23.634 0.387 -6.058 1.00 13.43 H new ATOM 0 HB3 LYS A 18 23.215 1.283 -4.612 1.00 13.43 H new ATOM 0 HG2 LYS A 18 25.008 0.172 -3.355 1.00 40.13 H new ATOM 0 HG3 LYS A 18 25.387 -0.839 -4.735 1.00 40.13 H new ATOM 0 HD2 LYS A 18 25.446 2.181 -4.967 1.00 12.53 H new ATOM 0 HD3 LYS A 18 26.816 1.306 -4.313 1.00 12.53 H new ATOM 0 HE2 LYS A 18 25.595 0.495 -6.963 1.00 32.21 H new ATOM 0 HE3 LYS A 18 26.736 1.822 -6.879 1.00 32.21 H new ATOM 0 HZ1 LYS A 18 27.846 -0.260 -7.368 1.00 4.50 H new ATOM 0 HZ2 LYS A 18 28.356 0.328 -5.858 1.00 4.50 H new ATOM 0 HZ3 LYS A 18 27.250 -0.958 -5.940 1.00 4.50 H new ATOM 299 N TYR A 19 21.483 0.212 -2.676 1.00 3.31 N ATOM 300 CA TYR A 19 21.130 0.394 -1.273 1.00 74.01 C ATOM 301 C TYR A 19 19.830 -0.333 -0.940 1.00 41.34 C ATOM 302 O TYR A 19 19.109 0.051 -0.019 1.00 23.22 O ATOM 303 CB TYR A 19 20.992 1.882 -0.949 1.00 1.43 C ATOM 304 CG TYR A 19 22.253 2.677 -1.205 1.00 53.00 C ATOM 305 CD1 TYR A 19 22.596 3.077 -2.491 1.00 15.22 C ATOM 306 CD2 TYR A 19 23.101 3.027 -0.162 1.00 64.31 C ATOM 307 CE1 TYR A 19 23.747 3.803 -2.730 1.00 74.31 C ATOM 308 CE2 TYR A 19 24.254 3.753 -0.392 1.00 14.32 C ATOM 309 CZ TYR A 19 24.572 4.139 -1.677 1.00 60.33 C ATOM 310 OH TYR A 19 25.720 4.861 -1.910 1.00 53.25 O ATOM 0 H TYR A 19 20.999 0.840 -3.318 1.00 3.31 H new ATOM 0 HA TYR A 19 21.929 -0.031 -0.665 1.00 74.01 H new ATOM 0 HB2 TYR A 19 20.181 2.301 -1.545 1.00 1.43 H new ATOM 0 HB3 TYR A 19 20.709 1.993 0.098 1.00 1.43 H new ATOM 0 HD1 TYR A 19 21.952 2.816 -3.318 1.00 15.22 H new ATOM 0 HD2 TYR A 19 22.855 2.727 0.846 1.00 64.31 H new ATOM 0 HE1 TYR A 19 23.999 4.106 -3.736 1.00 74.31 H new ATOM 0 HE2 TYR A 19 24.903 4.017 0.430 1.00 14.32 H new ATOM 0 HH TYR A 19 26.187 5.015 -1.062 1.00 53.25 H new ATOM 320 N TYR A 20 19.538 -1.384 -1.697 1.00 71.52 N ATOM 321 CA TYR A 20 18.325 -2.165 -1.485 1.00 72.24 C ATOM 322 C TYR A 20 18.504 -3.148 -0.332 1.00 52.21 C ATOM 323 O TYR A 20 17.581 -3.881 0.024 1.00 60.00 O ATOM 324 CB TYR A 20 17.951 -2.922 -2.761 1.00 53.42 C ATOM 325 CG TYR A 20 16.627 -3.647 -2.669 1.00 40.41 C ATOM 326 CD1 TYR A 20 15.598 -3.156 -1.874 1.00 61.42 C ATOM 327 CD2 TYR A 20 16.405 -4.822 -3.376 1.00 5.10 C ATOM 328 CE1 TYR A 20 14.387 -3.816 -1.786 1.00 42.34 C ATOM 329 CE2 TYR A 20 15.197 -5.487 -3.295 1.00 64.04 C ATOM 330 CZ TYR A 20 14.192 -4.980 -2.499 1.00 74.22 C ATOM 331 OH TYR A 20 12.987 -5.641 -2.415 1.00 43.40 O ATOM 0 H TYR A 20 20.124 -1.715 -2.463 1.00 71.52 H new ATOM 0 HA TYR A 20 17.520 -1.476 -1.230 1.00 72.24 H new ATOM 0 HB2 TYR A 20 17.914 -2.219 -3.593 1.00 53.42 H new ATOM 0 HB3 TYR A 20 18.736 -3.643 -2.989 1.00 53.42 H new ATOM 0 HD1 TYR A 20 15.747 -2.244 -1.316 1.00 61.42 H new ATOM 0 HD2 TYR A 20 17.190 -5.222 -4.000 1.00 5.10 H new ATOM 0 HE1 TYR A 20 13.598 -3.422 -1.162 1.00 42.34 H new ATOM 0 HE2 TYR A 20 15.041 -6.399 -3.852 1.00 64.04 H new ATOM 0 HH TYR A 20 12.822 -5.903 -1.485 1.00 43.40 H new ATOM 341 N LYS A 21 19.699 -3.157 0.249 1.00 53.52 N ATOM 342 CA LYS A 21 20.002 -4.046 1.364 1.00 75.35 C ATOM 343 C LYS A 21 19.868 -3.315 2.695 1.00 13.14 C ATOM 344 O LYS A 21 19.927 -3.930 3.760 1.00 64.14 O ATOM 345 CB LYS A 21 21.416 -4.613 1.221 1.00 72.23 C ATOM 346 CG LYS A 21 21.631 -5.910 1.982 1.00 41.11 C ATOM 347 CD LYS A 21 22.828 -6.678 1.448 1.00 45.14 C ATOM 348 CE LYS A 21 22.428 -7.625 0.327 1.00 61.10 C ATOM 349 NZ LYS A 21 22.036 -8.964 0.846 1.00 31.54 N ATOM 0 H LYS A 21 20.474 -2.558 -0.034 1.00 53.52 H new ATOM 0 HA LYS A 21 19.285 -4.867 1.347 1.00 75.35 H new ATOM 0 HB2 LYS A 21 21.625 -4.782 0.165 1.00 72.23 H new ATOM 0 HB3 LYS A 21 22.133 -3.872 1.573 1.00 72.23 H new ATOM 0 HG2 LYS A 21 21.780 -5.692 3.040 1.00 41.11 H new ATOM 0 HG3 LYS A 21 20.737 -6.529 1.907 1.00 41.11 H new ATOM 0 HD2 LYS A 21 23.578 -5.977 1.083 1.00 45.14 H new ATOM 0 HD3 LYS A 21 23.289 -7.245 2.257 1.00 45.14 H new ATOM 0 HE2 LYS A 21 21.597 -7.195 -0.233 1.00 61.10 H new ATOM 0 HE3 LYS A 21 23.259 -7.735 -0.370 1.00 61.10 H new ATOM 0 HZ1 LYS A 21 21.770 -9.580 0.051 1.00 31.54 H new ATOM 0 HZ2 LYS A 21 22.837 -9.386 1.358 1.00 31.54 H new ATOM 0 HZ3 LYS A 21 21.227 -8.863 1.491 1.00 31.54 H new ATOM 363 N GLN A 22 19.685 -2.000 2.628 1.00 63.24 N ATOM 364 CA GLN A 22 19.542 -1.186 3.829 1.00 22.40 C ATOM 365 C GLN A 22 18.139 -0.597 3.923 1.00 11.41 C ATOM 366 O GLN A 22 17.474 -0.714 4.953 1.00 53.13 O ATOM 367 CB GLN A 22 20.582 -0.064 3.837 1.00 35.11 C ATOM 368 CG GLN A 22 21.951 -0.506 4.328 1.00 73.44 C ATOM 369 CD GLN A 22 21.898 -1.159 5.695 1.00 41.11 C ATOM 370 OE1 GLN A 22 21.911 -0.479 6.721 1.00 3.42 O ATOM 371 NE2 GLN A 22 21.838 -2.485 5.716 1.00 32.32 N ATOM 0 H GLN A 22 19.632 -1.476 1.755 1.00 63.24 H new ATOM 0 HA GLN A 22 19.705 -1.828 4.695 1.00 22.40 H new ATOM 0 HB2 GLN A 22 20.679 0.337 2.828 1.00 35.11 H new ATOM 0 HB3 GLN A 22 20.223 0.748 4.470 1.00 35.11 H new ATOM 0 HG2 GLN A 22 22.381 -1.206 3.612 1.00 73.44 H new ATOM 0 HG3 GLN A 22 22.615 0.358 4.368 1.00 73.44 H new ATOM 0 HE21 GLN A 22 21.829 -3.009 4.841 1.00 32.32 H new ATOM 0 HE22 GLN A 22 21.800 -2.980 6.607 1.00 32.32 H new ATOM 380 N ILE A 23 17.695 0.037 2.843 1.00 44.51 N ATOM 381 CA ILE A 23 16.371 0.645 2.804 1.00 31.21 C ATOM 382 C ILE A 23 15.298 -0.348 3.240 1.00 42.35 C ATOM 383 O ILE A 23 14.699 -0.202 4.304 1.00 11.24 O ATOM 384 CB ILE A 23 16.031 1.165 1.395 1.00 3.30 C ATOM 385 CG1 ILE A 23 17.049 2.221 0.959 1.00 52.43 C ATOM 386 CG2 ILE A 23 14.622 1.737 1.367 1.00 75.40 C ATOM 387 CD1 ILE A 23 17.291 2.247 -0.534 1.00 72.12 C ATOM 0 H ILE A 23 18.233 0.143 1.983 1.00 44.51 H new ATOM 0 HA ILE A 23 16.389 1.486 3.497 1.00 31.21 H new ATOM 0 HB ILE A 23 16.077 0.331 0.695 1.00 3.30 H new ATOM 0 HG12 ILE A 23 16.702 3.203 1.280 1.00 52.43 H new ATOM 0 HG13 ILE A 23 17.994 2.035 1.469 1.00 52.43 H new ATOM 0 HG21 ILE A 23 14.397 2.100 0.364 1.00 75.40 H new ATOM 0 HG22 ILE A 23 13.908 0.960 1.640 1.00 75.40 H new ATOM 0 HG23 ILE A 23 14.550 2.561 2.076 1.00 75.40 H new ATOM 0 HD11 ILE A 23 18.023 3.019 -0.771 1.00 72.12 H new ATOM 0 HD12 ILE A 23 17.669 1.277 -0.858 1.00 72.12 H new ATOM 0 HD13 ILE A 23 16.356 2.463 -1.050 1.00 72.12 H new ATOM 399 N MET A 24 15.063 -1.358 2.409 1.00 34.20 N ATOM 400 CA MET A 24 14.064 -2.377 2.710 1.00 71.30 C ATOM 401 C MET A 24 14.356 -3.046 4.050 1.00 52.33 C ATOM 402 O MET A 24 13.454 -3.578 4.697 1.00 43.23 O ATOM 403 CB MET A 24 14.027 -3.429 1.599 1.00 14.15 C ATOM 404 CG MET A 24 12.676 -4.110 1.453 1.00 73.30 C ATOM 405 SD MET A 24 12.816 -5.819 0.893 1.00 5.43 S ATOM 406 CE MET A 24 11.111 -6.182 0.482 1.00 4.31 C ATOM 0 H MET A 24 15.550 -1.493 1.523 1.00 34.20 H new ATOM 0 HA MET A 24 13.091 -1.889 2.772 1.00 71.30 H new ATOM 0 HB2 MET A 24 14.291 -2.956 0.653 1.00 14.15 H new ATOM 0 HB3 MET A 24 14.786 -4.185 1.800 1.00 14.15 H new ATOM 0 HG2 MET A 24 12.157 -4.087 2.411 1.00 73.30 H new ATOM 0 HG3 MET A 24 12.065 -3.549 0.746 1.00 73.30 H new ATOM 0 HE1 MET A 24 11.034 -7.207 0.119 1.00 4.31 H new ATOM 0 HE2 MET A 24 10.490 -6.064 1.370 1.00 4.31 H new ATOM 0 HE3 MET A 24 10.770 -5.496 -0.293 1.00 4.31 H new ATOM 416 N GLN A 25 15.620 -3.014 4.459 1.00 61.34 N ATOM 417 CA GLN A 25 16.029 -3.618 5.721 1.00 23.50 C ATOM 418 C GLN A 25 15.623 -2.742 6.901 1.00 33.11 C ATOM 419 O GLN A 25 15.485 -3.223 8.026 1.00 3.42 O ATOM 420 CB GLN A 25 17.542 -3.845 5.736 1.00 41.53 C ATOM 421 CG GLN A 25 17.947 -5.271 5.399 1.00 5.53 C ATOM 422 CD GLN A 25 17.277 -6.294 6.294 1.00 21.31 C ATOM 423 OE1 GLN A 25 17.580 -6.389 7.484 1.00 70.01 O ATOM 424 NE2 GLN A 25 16.360 -7.068 5.725 1.00 11.03 N ATOM 0 H GLN A 25 16.378 -2.577 3.935 1.00 61.34 H new ATOM 0 HA GLN A 25 15.524 -4.579 5.815 1.00 23.50 H new ATOM 0 HB2 GLN A 25 18.010 -3.165 5.024 1.00 41.53 H new ATOM 0 HB3 GLN A 25 17.930 -3.590 6.722 1.00 41.53 H new ATOM 0 HG2 GLN A 25 17.693 -5.481 4.360 1.00 5.53 H new ATOM 0 HG3 GLN A 25 19.029 -5.368 5.489 1.00 5.53 H new ATOM 0 HE21 GLN A 25 16.140 -6.955 4.735 1.00 11.03 H new ATOM 0 HE22 GLN A 25 15.876 -7.775 6.278 1.00 11.03 H new ATOM 433 N PHE A 26 15.432 -1.454 6.637 1.00 50.32 N ATOM 434 CA PHE A 26 15.042 -0.509 7.677 1.00 23.45 C ATOM 435 C PHE A 26 13.524 -0.459 7.825 1.00 4.32 C ATOM 436 O PHE A 26 12.994 -0.561 8.932 1.00 43.00 O ATOM 437 CB PHE A 26 15.582 0.886 7.357 1.00 12.24 C ATOM 438 CG PHE A 26 17.071 1.004 7.514 1.00 31.25 C ATOM 439 CD1 PHE A 26 17.711 0.449 8.611 1.00 10.42 C ATOM 440 CD2 PHE A 26 17.831 1.668 6.565 1.00 13.23 C ATOM 441 CE1 PHE A 26 19.081 0.557 8.758 1.00 30.14 C ATOM 442 CE2 PHE A 26 19.201 1.779 6.707 1.00 62.41 C ATOM 443 CZ PHE A 26 19.827 1.221 7.805 1.00 42.24 C ATOM 0 H PHE A 26 15.541 -1.040 5.711 1.00 50.32 H new ATOM 0 HA PHE A 26 15.470 -0.848 8.620 1.00 23.45 H new ATOM 0 HB2 PHE A 26 15.311 1.146 6.334 1.00 12.24 H new ATOM 0 HB3 PHE A 26 15.097 1.613 8.009 1.00 12.24 H new ATOM 0 HD1 PHE A 26 17.133 -0.073 9.359 1.00 10.42 H new ATOM 0 HD2 PHE A 26 17.347 2.104 5.704 1.00 13.23 H new ATOM 0 HE1 PHE A 26 19.568 0.122 9.618 1.00 30.14 H new ATOM 0 HE2 PHE A 26 19.782 2.301 5.961 1.00 62.41 H new ATOM 0 HZ PHE A 26 20.898 1.304 7.917 1.00 42.24 H new ATOM 453 N ILE A 27 12.832 -0.299 6.703 1.00 72.54 N ATOM 454 CA ILE A 27 11.376 -0.236 6.707 1.00 54.44 C ATOM 455 C ILE A 27 10.775 -1.418 7.459 1.00 65.52 C ATOM 456 O ILE A 27 9.693 -1.317 8.034 1.00 31.12 O ATOM 457 CB ILE A 27 10.809 -0.212 5.275 1.00 43.54 C ATOM 458 CG1 ILE A 27 11.074 -1.547 4.576 1.00 50.44 C ATOM 459 CG2 ILE A 27 11.418 0.937 4.483 1.00 30.45 C ATOM 460 CD1 ILE A 27 10.500 -1.621 3.178 1.00 63.11 C ATOM 0 H ILE A 27 13.256 -0.211 5.779 1.00 72.54 H new ATOM 0 HA ILE A 27 11.103 0.690 7.213 1.00 54.44 H new ATOM 0 HB ILE A 27 9.731 -0.059 5.329 1.00 43.54 H new ATOM 0 HG12 ILE A 27 12.150 -1.716 4.528 1.00 50.44 H new ATOM 0 HG13 ILE A 27 10.652 -2.353 5.177 1.00 50.44 H new ATOM 0 HG21 ILE A 27 11.008 0.941 3.473 1.00 30.45 H new ATOM 0 HG22 ILE A 27 11.183 1.882 4.974 1.00 30.45 H new ATOM 0 HG23 ILE A 27 12.500 0.812 4.434 1.00 30.45 H new ATOM 0 HD11 ILE A 27 10.726 -2.595 2.743 1.00 63.11 H new ATOM 0 HD12 ILE A 27 9.419 -1.484 3.221 1.00 63.11 H new ATOM 0 HD13 ILE A 27 10.941 -0.837 2.562 1.00 63.11 H new ATOM 472 N GLY A 28 11.488 -2.541 7.451 1.00 22.02 N ATOM 473 CA GLY A 28 11.011 -3.727 8.138 1.00 61.35 C ATOM 474 C GLY A 28 10.771 -3.486 9.615 1.00 44.44 C ATOM 475 O GLY A 28 10.043 -4.237 10.262 1.00 25.04 O ATOM 0 H GLY A 28 12.387 -2.650 6.981 1.00 22.02 H new ATOM 0 HA2 GLY A 28 10.085 -4.064 7.673 1.00 61.35 H new ATOM 0 HA3 GLY A 28 11.739 -4.530 8.018 1.00 61.35 H new ATOM 479 N GLU A 29 11.387 -2.435 10.148 1.00 13.13 N ATOM 480 CA GLU A 29 11.238 -2.099 11.559 1.00 13.24 C ATOM 481 C GLU A 29 10.122 -1.077 11.760 1.00 23.05 C ATOM 482 O GLU A 29 9.074 -1.389 12.323 1.00 74.21 O ATOM 483 CB GLU A 29 12.553 -1.551 12.118 1.00 72.03 C ATOM 484 CG GLU A 29 13.776 -2.334 11.671 1.00 4.53 C ATOM 485 CD GLU A 29 13.819 -3.733 12.255 1.00 50.53 C ATOM 486 OE1 GLU A 29 13.863 -3.857 13.496 1.00 20.23 O ATOM 487 OE2 GLU A 29 13.808 -4.703 11.469 1.00 51.04 O ATOM 0 H GLU A 29 11.993 -1.803 9.625 1.00 13.13 H new ATOM 0 HA GLU A 29 10.975 -3.010 12.097 1.00 13.24 H new ATOM 0 HB2 GLU A 29 12.664 -0.512 11.809 1.00 72.03 H new ATOM 0 HB3 GLU A 29 12.506 -1.557 13.207 1.00 72.03 H new ATOM 0 HG2 GLU A 29 13.784 -2.398 10.583 1.00 4.53 H new ATOM 0 HG3 GLU A 29 14.676 -1.794 11.965 1.00 4.53 H new ATOM 494 N GLY A 30 10.358 0.147 11.296 1.00 33.45 N ATOM 495 CA GLY A 30 9.365 1.196 11.435 1.00 2.32 C ATOM 496 C GLY A 30 9.945 2.577 11.200 1.00 11.04 C ATOM 497 O GLY A 30 9.555 3.541 11.859 1.00 3.13 O ATOM 0 H GLY A 30 11.218 0.430 10.827 1.00 33.45 H new ATOM 0 HA2 GLY A 30 8.554 1.021 10.728 1.00 2.32 H new ATOM 0 HA3 GLY A 30 8.932 1.152 12.434 1.00 2.32 H new ATOM 501 N TRP A 31 10.879 2.673 10.261 1.00 73.31 N ATOM 502 CA TRP A 31 11.515 3.946 9.942 1.00 15.14 C ATOM 503 C TRP A 31 10.475 4.990 9.548 1.00 24.21 C ATOM 504 O TRP A 31 9.278 4.709 9.526 1.00 35.15 O ATOM 505 CB TRP A 31 12.528 3.765 8.811 1.00 30.33 C ATOM 506 CG TRP A 31 13.918 3.487 9.298 1.00 1.20 C ATOM 507 CD1 TRP A 31 14.281 2.623 10.291 1.00 5.44 C ATOM 508 CD2 TRP A 31 15.129 4.078 8.814 1.00 23.22 C ATOM 509 NE1 TRP A 31 15.646 2.641 10.454 1.00 13.32 N ATOM 510 CE2 TRP A 31 16.189 3.525 9.559 1.00 21.34 C ATOM 511 CE3 TRP A 31 15.422 5.018 7.823 1.00 41.12 C ATOM 512 CZ2 TRP A 31 17.517 3.883 9.344 1.00 50.25 C ATOM 513 CZ3 TRP A 31 16.741 5.373 7.610 1.00 55.00 C ATOM 514 CH2 TRP A 31 17.775 4.806 8.367 1.00 53.23 C ATOM 0 H TRP A 31 11.213 1.884 9.707 1.00 73.31 H new ATOM 0 HA TRP A 31 12.036 4.297 10.833 1.00 15.14 H new ATOM 0 HB2 TRP A 31 12.204 2.945 8.171 1.00 30.33 H new ATOM 0 HB3 TRP A 31 12.539 4.665 8.196 1.00 30.33 H new ATOM 0 HD1 TRP A 31 13.597 2.015 10.864 1.00 5.44 H new ATOM 0 HE1 TRP A 31 16.169 2.086 11.131 1.00 13.32 H new ATOM 0 HE3 TRP A 31 14.632 5.460 7.234 1.00 41.12 H new ATOM 0 HZ2 TRP A 31 18.315 3.448 9.927 1.00 50.25 H new ATOM 0 HZ3 TRP A 31 16.979 6.100 6.847 1.00 55.00 H new ATOM 0 HH2 TRP A 31 18.796 5.103 8.176 1.00 53.23 H new ATOM 525 N ALA A 32 10.942 6.195 9.237 1.00 72.32 N ATOM 526 CA ALA A 32 10.052 7.279 8.841 1.00 41.40 C ATOM 527 C ALA A 32 9.783 7.249 7.340 1.00 22.02 C ATOM 528 O ALA A 32 10.127 6.283 6.658 1.00 34.13 O ATOM 529 CB ALA A 32 10.643 8.621 9.246 1.00 4.51 C ATOM 0 H ALA A 32 11.931 6.445 9.252 1.00 72.32 H new ATOM 0 HA ALA A 32 9.101 7.142 9.356 1.00 41.40 H new ATOM 0 HB1 ALA A 32 9.968 9.422 8.944 1.00 4.51 H new ATOM 0 HB2 ALA A 32 10.777 8.648 10.327 1.00 4.51 H new ATOM 0 HB3 ALA A 32 11.608 8.756 8.757 1.00 4.51 H new ATOM 535 N ILE A 33 9.167 8.311 6.833 1.00 42.23 N ATOM 536 CA ILE A 33 8.853 8.405 5.412 1.00 1.34 C ATOM 537 C ILE A 33 9.860 9.290 4.684 1.00 35.42 C ATOM 538 O ILE A 33 10.027 9.186 3.470 1.00 41.41 O ATOM 539 CB ILE A 33 7.436 8.965 5.185 1.00 22.41 C ATOM 540 CG1 ILE A 33 7.079 8.920 3.698 1.00 44.21 C ATOM 541 CG2 ILE A 33 7.336 10.386 5.717 1.00 5.50 C ATOM 542 CD1 ILE A 33 7.117 7.527 3.109 1.00 50.42 C ATOM 0 H ILE A 33 8.875 9.118 7.384 1.00 42.23 H new ATOM 0 HA ILE A 33 8.904 7.393 5.009 1.00 1.34 H new ATOM 0 HB ILE A 33 6.724 8.344 5.729 1.00 22.41 H new ATOM 0 HG12 ILE A 33 6.082 9.337 3.559 1.00 44.21 H new ATOM 0 HG13 ILE A 33 7.771 9.558 3.147 1.00 44.21 H new ATOM 0 HG21 ILE A 33 6.329 10.767 5.549 1.00 5.50 H new ATOM 0 HG22 ILE A 33 7.552 10.391 6.785 1.00 5.50 H new ATOM 0 HG23 ILE A 33 8.055 11.020 5.199 1.00 5.50 H new ATOM 0 HD11 ILE A 33 6.853 7.571 2.052 1.00 50.42 H new ATOM 0 HD12 ILE A 33 8.120 7.114 3.216 1.00 50.42 H new ATOM 0 HD13 ILE A 33 6.405 6.890 3.634 1.00 50.42 H new ATOM 554 N ASN A 34 10.529 10.158 5.436 1.00 74.03 N ATOM 555 CA ASN A 34 11.520 11.060 4.862 1.00 44.21 C ATOM 556 C ASN A 34 12.910 10.765 5.417 1.00 23.24 C ATOM 557 O ASN A 34 13.792 11.624 5.404 1.00 63.22 O ATOM 558 CB ASN A 34 11.143 12.515 5.148 1.00 1.04 C ATOM 559 CG ASN A 34 10.318 13.129 4.033 1.00 23.35 C ATOM 560 OD1 ASN A 34 10.592 14.242 3.584 1.00 22.40 O ATOM 561 ND2 ASN A 34 9.302 12.403 3.582 1.00 53.51 N ATOM 0 H ASN A 34 10.403 10.256 6.443 1.00 74.03 H new ATOM 0 HA ASN A 34 11.537 10.901 3.784 1.00 44.21 H new ATOM 0 HB2 ASN A 34 10.582 12.565 6.081 1.00 1.04 H new ATOM 0 HB3 ASN A 34 12.051 13.101 5.290 1.00 1.04 H new ATOM 0 HD21 ASN A 34 8.711 12.763 2.833 1.00 53.51 H new ATOM 0 HD22 ASN A 34 9.113 11.485 3.985 1.00 53.51 H new ATOM 568 N LYS A 35 13.099 9.543 5.905 1.00 1.42 N ATOM 569 CA LYS A 35 14.382 9.132 6.464 1.00 75.10 C ATOM 570 C LYS A 35 15.224 8.410 5.418 1.00 64.14 C ATOM 571 O LYS A 35 16.360 8.800 5.145 1.00 21.02 O ATOM 572 CB LYS A 35 14.165 8.223 7.676 1.00 70.22 C ATOM 573 CG LYS A 35 13.969 8.981 8.977 1.00 33.44 C ATOM 574 CD LYS A 35 15.258 9.056 9.778 1.00 13.24 C ATOM 575 CE LYS A 35 15.150 10.063 10.914 1.00 63.24 C ATOM 576 NZ LYS A 35 14.807 9.407 12.206 1.00 52.12 N ATOM 0 H LYS A 35 12.380 8.820 5.925 1.00 1.42 H new ATOM 0 HA LYS A 35 14.917 10.028 6.780 1.00 75.10 H new ATOM 0 HB2 LYS A 35 13.293 7.594 7.497 1.00 70.22 H new ATOM 0 HB3 LYS A 35 15.022 7.557 7.779 1.00 70.22 H new ATOM 0 HG2 LYS A 35 13.614 9.989 8.762 1.00 33.44 H new ATOM 0 HG3 LYS A 35 13.198 8.491 9.572 1.00 33.44 H new ATOM 0 HD2 LYS A 35 15.494 8.072 10.184 1.00 13.24 H new ATOM 0 HD3 LYS A 35 16.081 9.335 9.120 1.00 13.24 H new ATOM 0 HE2 LYS A 35 16.095 10.597 11.017 1.00 63.24 H new ATOM 0 HE3 LYS A 35 14.390 10.805 10.670 1.00 63.24 H new ATOM 0 HZ1 LYS A 35 14.743 10.126 12.954 1.00 52.12 H new ATOM 0 HZ2 LYS A 35 13.893 8.919 12.116 1.00 52.12 H new ATOM 0 HZ3 LYS A 35 15.545 8.717 12.452 1.00 52.12 H new ATOM 590 N ILE A 36 14.661 7.358 4.834 1.00 31.51 N ATOM 591 CA ILE A 36 15.360 6.584 3.816 1.00 23.40 C ATOM 592 C ILE A 36 15.936 7.491 2.734 1.00 14.42 C ATOM 593 O ILE A 36 17.019 7.237 2.208 1.00 25.11 O ATOM 594 CB ILE A 36 14.430 5.547 3.159 1.00 22.31 C ATOM 595 CG1 ILE A 36 13.077 6.180 2.830 1.00 35.32 C ATOM 596 CG2 ILE A 36 14.250 4.343 4.072 1.00 3.10 C ATOM 597 CD1 ILE A 36 12.184 5.294 1.989 1.00 11.21 C ATOM 0 H ILE A 36 13.722 7.022 5.049 1.00 31.51 H new ATOM 0 HA ILE A 36 16.173 6.062 4.320 1.00 23.40 H new ATOM 0 HB ILE A 36 14.887 5.208 2.229 1.00 22.31 H new ATOM 0 HG12 ILE A 36 12.563 6.423 3.760 1.00 35.32 H new ATOM 0 HG13 ILE A 36 13.243 7.120 2.303 1.00 35.32 H new ATOM 0 HG21 ILE A 36 13.590 3.619 3.594 1.00 3.10 H new ATOM 0 HG22 ILE A 36 15.219 3.881 4.261 1.00 3.10 H new ATOM 0 HG23 ILE A 36 13.811 4.665 5.017 1.00 3.10 H new ATOM 0 HD11 ILE A 36 11.242 5.807 1.794 1.00 11.21 H new ATOM 0 HD12 ILE A 36 12.678 5.072 1.043 1.00 11.21 H new ATOM 0 HD13 ILE A 36 11.987 4.364 2.523 1.00 11.21 H new ATOM 609 N ILE A 37 15.204 8.551 2.408 1.00 12.54 N ATOM 610 CA ILE A 37 15.643 9.499 1.391 1.00 31.14 C ATOM 611 C ILE A 37 16.916 10.219 1.824 1.00 72.34 C ATOM 612 O ILE A 37 17.925 10.193 1.119 1.00 3.14 O ATOM 613 CB ILE A 37 14.553 10.544 1.088 1.00 43.21 C ATOM 614 CG1 ILE A 37 13.281 9.857 0.587 1.00 24.53 C ATOM 615 CG2 ILE A 37 15.056 11.551 0.064 1.00 72.11 C ATOM 616 CD1 ILE A 37 12.271 9.585 1.680 1.00 41.41 C ATOM 0 H ILE A 37 14.304 8.775 2.833 1.00 12.54 H new ATOM 0 HA ILE A 37 15.844 8.923 0.488 1.00 31.14 H new ATOM 0 HB ILE A 37 14.316 11.078 2.008 1.00 43.21 H new ATOM 0 HG12 ILE A 37 12.818 10.481 -0.178 1.00 24.53 H new ATOM 0 HG13 ILE A 37 13.550 8.915 0.110 1.00 24.53 H new ATOM 0 HG21 ILE A 37 14.275 12.283 -0.140 1.00 72.11 H new ATOM 0 HG22 ILE A 37 15.937 12.060 0.456 1.00 72.11 H new ATOM 0 HG23 ILE A 37 15.317 11.032 -0.858 1.00 72.11 H new ATOM 0 HD11 ILE A 37 11.395 9.097 1.253 1.00 41.41 H new ATOM 0 HD12 ILE A 37 12.717 8.936 2.434 1.00 41.41 H new ATOM 0 HD13 ILE A 37 11.973 10.526 2.142 1.00 41.41 H new ATOM 628 N ASP A 38 16.861 10.859 2.986 1.00 21.55 N ATOM 629 CA ASP A 38 18.011 11.583 3.515 1.00 12.51 C ATOM 630 C ASP A 38 19.157 10.628 3.832 1.00 70.12 C ATOM 631 O ASP A 38 20.317 11.034 3.894 1.00 3.21 O ATOM 632 CB ASP A 38 17.617 12.361 4.772 1.00 55.02 C ATOM 633 CG ASP A 38 16.775 13.582 4.457 1.00 74.21 C ATOM 634 OD1 ASP A 38 16.889 14.107 3.330 1.00 41.34 O ATOM 635 OD2 ASP A 38 16.001 14.011 5.337 1.00 15.35 O ATOM 0 H ASP A 38 16.032 10.891 3.580 1.00 21.55 H new ATOM 0 HA ASP A 38 18.348 12.285 2.753 1.00 12.51 H new ATOM 0 HB2 ASP A 38 17.063 11.705 5.443 1.00 55.02 H new ATOM 0 HB3 ASP A 38 18.518 12.671 5.301 1.00 55.02 H new ATOM 640 N TRP A 39 18.823 9.358 4.032 1.00 44.23 N ATOM 641 CA TRP A 39 19.825 8.345 4.343 1.00 22.13 C ATOM 642 C TRP A 39 20.668 8.017 3.116 1.00 43.51 C ATOM 643 O TRP A 39 21.898 8.071 3.164 1.00 34.42 O ATOM 644 CB TRP A 39 19.151 7.076 4.868 1.00 70.15 C ATOM 645 CG TRP A 39 20.124 6.023 5.303 1.00 23.23 C ATOM 646 CD1 TRP A 39 20.671 5.876 6.546 1.00 31.02 C ATOM 647 CD2 TRP A 39 20.667 4.972 4.497 1.00 23.53 C ATOM 648 NE1 TRP A 39 21.521 4.797 6.561 1.00 20.44 N ATOM 649 CE2 TRP A 39 21.536 4.224 5.317 1.00 13.30 C ATOM 650 CE3 TRP A 39 20.503 4.587 3.164 1.00 50.31 C ATOM 651 CZ2 TRP A 39 22.236 3.118 4.845 1.00 64.24 C ATOM 652 CZ3 TRP A 39 21.199 3.489 2.696 1.00 4.15 C ATOM 653 CH2 TRP A 39 22.057 2.764 3.535 1.00 53.11 C ATOM 0 H TRP A 39 17.867 9.006 3.984 1.00 44.23 H new ATOM 0 HA TRP A 39 20.482 8.745 5.115 1.00 22.13 H new ATOM 0 HB2 TRP A 39 18.508 7.336 5.709 1.00 70.15 H new ATOM 0 HB3 TRP A 39 18.507 6.666 4.089 1.00 70.15 H new ATOM 0 HD1 TRP A 39 20.465 6.514 7.393 1.00 31.02 H new ATOM 0 HE1 TRP A 39 22.055 4.475 7.368 1.00 20.44 H new ATOM 0 HE3 TRP A 39 19.843 5.138 2.510 1.00 50.31 H new ATOM 0 HZ2 TRP A 39 22.897 2.558 5.490 1.00 64.24 H new ATOM 0 HZ3 TRP A 39 21.080 3.184 1.667 1.00 4.15 H new ATOM 0 HH2 TRP A 39 22.587 1.910 3.140 1.00 53.11 H new ATOM 664 N ILE A 40 20.001 7.679 2.018 1.00 52.51 N ATOM 665 CA ILE A 40 20.690 7.345 0.778 1.00 43.00 C ATOM 666 C ILE A 40 21.565 8.501 0.306 1.00 1.52 C ATOM 667 O ILE A 40 22.779 8.357 0.159 1.00 71.20 O ATOM 668 CB ILE A 40 19.695 6.980 -0.339 1.00 54.41 C ATOM 669 CG1 ILE A 40 18.843 5.780 0.079 1.00 71.02 C ATOM 670 CG2 ILE A 40 20.436 6.685 -1.634 1.00 44.31 C ATOM 671 CD1 ILE A 40 17.547 5.661 -0.692 1.00 14.43 C ATOM 0 H ILE A 40 18.984 7.629 1.962 1.00 52.51 H new ATOM 0 HA ILE A 40 21.318 6.480 0.990 1.00 43.00 H new ATOM 0 HB ILE A 40 19.034 7.830 -0.508 1.00 54.41 H new ATOM 0 HG12 ILE A 40 19.423 4.867 -0.058 1.00 71.02 H new ATOM 0 HG13 ILE A 40 18.618 5.858 1.143 1.00 71.02 H new ATOM 0 HG21 ILE A 40 19.718 6.429 -2.413 1.00 44.31 H new ATOM 0 HG22 ILE A 40 21.003 7.565 -1.938 1.00 44.31 H new ATOM 0 HG23 ILE A 40 21.119 5.849 -1.480 1.00 44.31 H new ATOM 0 HD11 ILE A 40 16.995 4.788 -0.343 1.00 14.43 H new ATOM 0 HD12 ILE A 40 16.947 6.557 -0.535 1.00 14.43 H new ATOM 0 HD13 ILE A 40 17.764 5.552 -1.754 1.00 14.43 H new ATOM 683 N LYS A 41 20.941 9.651 0.072 1.00 20.11 N ATOM 684 CA LYS A 41 21.662 10.835 -0.380 1.00 53.10 C ATOM 685 C LYS A 41 22.845 11.134 0.534 1.00 25.34 C ATOM 686 O LYS A 41 23.892 11.598 0.081 1.00 12.12 O ATOM 687 CB LYS A 41 20.722 12.042 -0.426 1.00 42.34 C ATOM 688 CG LYS A 41 20.233 12.485 0.942 1.00 75.25 C ATOM 689 CD LYS A 41 19.351 13.719 0.846 1.00 61.21 C ATOM 690 CE LYS A 41 20.115 14.907 0.283 1.00 42.41 C ATOM 691 NZ LYS A 41 19.355 16.179 0.436 1.00 71.40 N ATOM 0 H LYS A 41 19.937 9.788 0.188 1.00 20.11 H new ATOM 0 HA LYS A 41 22.041 10.638 -1.383 1.00 53.10 H new ATOM 0 HB2 LYS A 41 21.237 12.875 -0.906 1.00 42.34 H new ATOM 0 HB3 LYS A 41 19.861 11.798 -1.049 1.00 42.34 H new ATOM 0 HG2 LYS A 41 19.676 11.674 1.410 1.00 75.25 H new ATOM 0 HG3 LYS A 41 21.088 12.697 1.584 1.00 75.25 H new ATOM 0 HD2 LYS A 41 18.491 13.504 0.212 1.00 61.21 H new ATOM 0 HD3 LYS A 41 18.964 13.969 1.834 1.00 61.21 H new ATOM 0 HE2 LYS A 41 21.075 14.995 0.791 1.00 42.41 H new ATOM 0 HE3 LYS A 41 20.327 14.735 -0.772 1.00 42.41 H new ATOM 0 HZ1 LYS A 41 19.910 16.965 0.040 1.00 71.40 H new ATOM 0 HZ2 LYS A 41 18.449 16.105 -0.070 1.00 71.40 H new ATOM 0 HZ3 LYS A 41 19.175 16.357 1.445 1.00 71.40 H new ATOM 705 N LYS A 42 22.674 10.863 1.824 1.00 41.11 N ATOM 706 CA LYS A 42 23.729 11.100 2.803 1.00 72.25 C ATOM 707 C LYS A 42 24.920 10.181 2.552 1.00 71.50 C ATOM 708 O LYS A 42 26.071 10.570 2.753 1.00 53.35 O ATOM 709 CB LYS A 42 23.195 10.885 4.220 1.00 14.05 C ATOM 710 CG LYS A 42 24.276 10.901 5.287 1.00 42.12 C ATOM 711 CD LYS A 42 25.035 12.218 5.292 1.00 70.54 C ATOM 712 CE LYS A 42 25.788 12.422 6.597 1.00 22.01 C ATOM 713 NZ LYS A 42 24.868 12.464 7.767 1.00 3.34 N ATOM 0 H LYS A 42 21.814 10.479 2.216 1.00 41.11 H new ATOM 0 HA LYS A 42 24.061 12.133 2.700 1.00 72.25 H new ATOM 0 HB2 LYS A 42 22.463 11.661 4.445 1.00 14.05 H new ATOM 0 HB3 LYS A 42 22.670 9.930 4.261 1.00 14.05 H new ATOM 0 HG2 LYS A 42 23.825 10.736 6.266 1.00 42.12 H new ATOM 0 HG3 LYS A 42 24.972 10.080 5.114 1.00 42.12 H new ATOM 0 HD2 LYS A 42 25.737 12.238 4.459 1.00 70.54 H new ATOM 0 HD3 LYS A 42 24.337 13.042 5.141 1.00 70.54 H new ATOM 0 HE2 LYS A 42 26.509 11.615 6.730 1.00 22.01 H new ATOM 0 HE3 LYS A 42 26.355 13.351 6.548 1.00 22.01 H new ATOM 0 HZ1 LYS A 42 25.057 13.320 8.327 1.00 3.34 H new ATOM 0 HZ2 LYS A 42 23.883 12.479 7.434 1.00 3.34 H new ATOM 0 HZ3 LYS A 42 25.020 11.622 8.359 1.00 3.34 H new ATOM 727 N HIS A 43 24.636 8.959 2.111 1.00 24.11 N ATOM 728 CA HIS A 43 25.685 7.985 1.831 1.00 63.20 C ATOM 729 C HIS A 43 26.431 8.343 0.549 1.00 71.31 C ATOM 730 O HIS A 43 27.635 8.598 0.571 1.00 42.32 O ATOM 731 CB HIS A 43 25.089 6.582 1.713 1.00 23.33 C ATOM 732 CG HIS A 43 25.018 5.850 3.018 1.00 21.21 C ATOM 733 ND1 HIS A 43 25.482 4.562 3.185 1.00 73.11 N ATOM 734 CD2 HIS A 43 24.535 6.233 4.223 1.00 2.21 C ATOM 735 CE1 HIS A 43 25.285 4.184 4.435 1.00 4.14 C ATOM 736 NE2 HIS A 43 24.713 5.180 5.087 1.00 52.43 N ATOM 0 H HIS A 43 23.689 8.620 1.940 1.00 24.11 H new ATOM 0 HA HIS A 43 26.393 8.002 2.659 1.00 63.20 H new ATOM 0 HB2 HIS A 43 24.086 6.656 1.292 1.00 23.33 H new ATOM 0 HB3 HIS A 43 25.687 6.000 1.011 1.00 23.33 H new ATOM 0 HD2 HIS A 43 24.092 7.189 4.461 1.00 2.21 H new ATOM 0 HE1 HIS A 43 25.547 3.223 4.853 1.00 4.14 H new ATOM 0 HE2 HIS A 43 24.447 5.169 6.072 1.00 52.43 H new ATOM 744 N ILE A 44 25.708 8.358 -0.566 1.00 14.34 N ATOM 745 CA ILE A 44 26.301 8.685 -1.856 1.00 50.13 C ATOM 746 C ILE A 44 27.056 10.008 -1.795 1.00 4.33 C ATOM 747 O ILE A 44 26.943 10.756 -0.823 1.00 22.40 O ATOM 748 CB ILE A 44 25.233 8.768 -2.962 1.00 75.24 C ATOM 749 CG1 ILE A 44 24.191 9.834 -2.617 1.00 33.24 C ATOM 750 CG2 ILE A 44 24.568 7.414 -3.159 1.00 34.42 C ATOM 751 CD1 ILE A 44 23.120 9.998 -3.673 1.00 24.41 C ATOM 0 H ILE A 44 24.711 8.147 -0.601 1.00 14.34 H new ATOM 0 HA ILE A 44 26.998 7.882 -2.095 1.00 50.13 H new ATOM 0 HB ILE A 44 25.720 9.051 -3.895 1.00 75.24 H new ATOM 0 HG12 ILE A 44 23.719 9.575 -1.669 1.00 33.24 H new ATOM 0 HG13 ILE A 44 24.695 10.789 -2.471 1.00 33.24 H new ATOM 0 HG21 ILE A 44 23.816 7.489 -3.944 1.00 34.42 H new ATOM 0 HG22 ILE A 44 25.319 6.678 -3.446 1.00 34.42 H new ATOM 0 HG23 ILE A 44 24.092 7.104 -2.229 1.00 34.42 H new ATOM 0 HD11 ILE A 44 22.417 10.770 -3.361 1.00 24.41 H new ATOM 0 HD12 ILE A 44 23.581 10.288 -4.617 1.00 24.41 H new ATOM 0 HD13 ILE A 44 22.589 9.055 -3.803 1.00 24.41 H new TER 763 ILE A 44