USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -149:sc= -0.0899 (180deg=-1.37) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= -0.0615 (180deg=-0.409) USER MOD Single : A 19 TYR OH : rot -30:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.573 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.739 K(o=-0.74,f=-4.3!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.358 X(o=-0.36,f=-0.36) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -161:sc= -0.0618 (180deg=-0.337) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.0023 X(o=-0.0023,f=-0.021) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 1.262 -1.793 -1.911 1.00 60.43 N HETATM 2 CN FME A 1 0.807 -2.120 -0.644 1.00 22.11 C HETATM 3 O1 FME A 1 1.517 -2.534 0.242 1.00 4.31 O HETATM 4 CA FME A 1 2.733 -1.718 -2.087 1.00 54.43 C HETATM 5 CB FME A 1 3.299 -2.976 -2.785 1.00 32.04 C HETATM 6 CG FME A 1 3.170 -4.275 -1.967 1.00 60.43 C HETATM 7 SD FME A 1 4.373 -4.233 -0.596 1.00 32.35 S HETATM 8 CE FME A 1 4.174 -5.948 -0.034 1.00 3.23 C HETATM 9 C FME A 1 3.195 -0.390 -2.686 1.00 22.02 C HETATM 10 O FME A 1 2.719 0.052 -3.730 1.00 41.33 O HETATM 0 HG3 FME A 1 2.157 -4.375 -1.577 1.00 60.43 H new HETATM 0 HG2 FME A 1 3.354 -5.141 -2.603 1.00 60.43 H new HETATM 0 HE3 FME A 1 4.834 -6.132 0.814 1.00 3.23 H new HETATM 0 HE2 FME A 1 3.140 -6.114 0.268 1.00 3.23 H new HETATM 0 HE1 FME A 1 4.428 -6.629 -0.846 1.00 3.23 H new HETATM 0 HCN FME A 1 -0.255 -1.996 -0.434 1.00 22.11 H new HETATM 0 HB3 FME A 1 2.786 -3.109 -3.737 1.00 32.04 H new HETATM 0 HB2 FME A 1 4.352 -2.807 -3.011 1.00 32.04 H new HETATM 0 HA FME A 1 3.177 -1.724 -1.092 1.00 54.43 H new HETATM 0 H FME A 1 0.619 -1.613 -2.682 1.00 60.43 H new ATOM 20 N GLY A 2 4.158 0.230 -2.010 1.00 40.01 N ATOM 21 CA GLY A 2 4.705 1.488 -2.484 1.00 64.44 C ATOM 22 C GLY A 2 5.603 2.152 -1.460 1.00 10.53 C ATOM 23 O GLY A 2 5.367 3.294 -1.066 1.00 44.44 O ATOM 0 H GLY A 2 4.569 -0.116 -1.143 1.00 40.01 H new ATOM 0 HA2 GLY A 2 5.270 1.313 -3.399 1.00 64.44 H new ATOM 0 HA3 GLY A 2 3.888 2.163 -2.738 1.00 64.44 H new ATOM 27 N ALA A 3 6.634 1.436 -1.025 1.00 62.30 N ATOM 28 CA ALA A 3 7.570 1.963 -0.040 1.00 42.30 C ATOM 29 C ALA A 3 8.946 2.192 -0.657 1.00 72.31 C ATOM 30 O ALA A 3 9.559 3.241 -0.458 1.00 62.22 O ATOM 31 CB ALA A 3 7.673 1.019 1.149 1.00 40.51 C ATOM 0 H ALA A 3 6.842 0.488 -1.340 1.00 62.30 H new ATOM 0 HA ALA A 3 7.191 2.925 0.306 1.00 42.30 H new ATOM 0 HB1 ALA A 3 8.376 1.425 1.877 1.00 40.51 H new ATOM 0 HB2 ALA A 3 6.693 0.910 1.613 1.00 40.51 H new ATOM 0 HB3 ALA A 3 8.025 0.044 0.810 1.00 40.51 H new ATOM 37 N ILE A 4 9.425 1.204 -1.405 1.00 71.43 N ATOM 38 CA ILE A 4 10.728 1.298 -2.051 1.00 41.03 C ATOM 39 C ILE A 4 10.672 2.211 -3.271 1.00 41.32 C ATOM 40 O ILE A 4 11.648 2.885 -3.600 1.00 12.30 O ATOM 41 CB ILE A 4 11.243 -0.087 -2.484 1.00 65.23 C ATOM 42 CG1 ILE A 4 11.147 -1.078 -1.322 1.00 53.40 C ATOM 43 CG2 ILE A 4 12.677 0.013 -2.984 1.00 0.43 C ATOM 44 CD1 ILE A 4 11.913 -0.643 -0.092 1.00 55.22 C ATOM 0 H ILE A 4 8.930 0.329 -1.579 1.00 71.43 H new ATOM 0 HA ILE A 4 11.415 1.719 -1.316 1.00 41.03 H new ATOM 0 HB ILE A 4 10.619 -0.451 -3.300 1.00 65.23 H new ATOM 0 HG12 ILE A 4 10.098 -1.215 -1.058 1.00 53.40 H new ATOM 0 HG13 ILE A 4 11.522 -2.047 -1.650 1.00 53.40 H new ATOM 0 HG21 ILE A 4 13.027 -0.974 -3.286 1.00 0.43 H new ATOM 0 HG22 ILE A 4 12.718 0.690 -3.838 1.00 0.43 H new ATOM 0 HG23 ILE A 4 13.314 0.395 -2.187 1.00 0.43 H new ATOM 0 HD11 ILE A 4 11.800 -1.393 0.691 1.00 55.22 H new ATOM 0 HD12 ILE A 4 12.969 -0.534 -0.341 1.00 55.22 H new ATOM 0 HD13 ILE A 4 11.523 0.312 0.261 1.00 55.22 H new ATOM 56 N ALA A 5 9.522 2.229 -3.938 1.00 5.32 N ATOM 57 CA ALA A 5 9.337 3.063 -5.119 1.00 64.22 C ATOM 58 C ALA A 5 9.642 4.525 -4.813 1.00 10.15 C ATOM 59 O ALA A 5 9.995 5.297 -5.704 1.00 65.13 O ATOM 60 CB ALA A 5 7.919 2.917 -5.651 1.00 2.32 C ATOM 0 H ALA A 5 8.705 1.675 -3.680 1.00 5.32 H new ATOM 0 HA ALA A 5 10.037 2.727 -5.884 1.00 64.22 H new ATOM 0 HB1 ALA A 5 7.795 3.545 -6.533 1.00 2.32 H new ATOM 0 HB2 ALA A 5 7.736 1.876 -5.918 1.00 2.32 H new ATOM 0 HB3 ALA A 5 7.209 3.225 -4.883 1.00 2.32 H new ATOM 66 N LYS A 6 9.502 4.901 -3.546 1.00 21.33 N ATOM 67 CA LYS A 6 9.763 6.271 -3.120 1.00 73.31 C ATOM 68 C LYS A 6 11.223 6.644 -3.353 1.00 41.41 C ATOM 69 O LYS A 6 11.540 7.799 -3.643 1.00 65.30 O ATOM 70 CB LYS A 6 9.411 6.443 -1.641 1.00 21.54 C ATOM 71 CG LYS A 6 7.982 6.053 -1.306 1.00 32.42 C ATOM 72 CD LYS A 6 7.008 7.175 -1.623 1.00 45.43 C ATOM 73 CE LYS A 6 6.561 7.131 -3.076 1.00 44.35 C ATOM 74 NZ LYS A 6 5.210 7.730 -3.259 1.00 61.35 N ATOM 0 H LYS A 6 9.209 4.275 -2.796 1.00 21.33 H new ATOM 0 HA LYS A 6 9.137 6.936 -3.715 1.00 73.31 H new ATOM 0 HB2 LYS A 6 10.093 5.840 -1.041 1.00 21.54 H new ATOM 0 HB3 LYS A 6 9.571 7.483 -1.357 1.00 21.54 H new ATOM 0 HG2 LYS A 6 7.706 5.161 -1.868 1.00 32.42 H new ATOM 0 HG3 LYS A 6 7.912 5.797 -0.249 1.00 32.42 H new ATOM 0 HD2 LYS A 6 6.138 7.098 -0.971 1.00 45.43 H new ATOM 0 HD3 LYS A 6 7.478 8.136 -1.415 1.00 45.43 H new ATOM 0 HE2 LYS A 6 7.282 7.666 -3.694 1.00 44.35 H new ATOM 0 HE3 LYS A 6 6.550 6.097 -3.421 1.00 44.35 H new ATOM 0 HZ1 LYS A 6 4.941 7.681 -4.263 1.00 61.35 H new ATOM 0 HZ2 LYS A 6 4.517 7.204 -2.689 1.00 61.35 H new ATOM 0 HZ3 LYS A 6 5.227 8.724 -2.953 1.00 61.35 H new ATOM 88 N LEU A 7 12.108 5.662 -3.226 1.00 71.31 N ATOM 89 CA LEU A 7 13.535 5.887 -3.425 1.00 4.24 C ATOM 90 C LEU A 7 13.893 5.840 -4.907 1.00 2.44 C ATOM 91 O LEU A 7 14.895 6.416 -5.333 1.00 32.52 O ATOM 92 CB LEU A 7 14.348 4.842 -2.659 1.00 22.22 C ATOM 93 CG LEU A 7 14.164 4.829 -1.141 1.00 23.32 C ATOM 94 CD1 LEU A 7 14.174 6.246 -0.590 1.00 3.13 C ATOM 95 CD2 LEU A 7 12.872 4.118 -0.766 1.00 70.03 C ATOM 0 H LEU A 7 11.862 4.702 -2.986 1.00 71.31 H new ATOM 0 HA LEU A 7 13.778 6.879 -3.043 1.00 4.24 H new ATOM 0 HB2 LEU A 7 14.090 3.856 -3.045 1.00 22.22 H new ATOM 0 HB3 LEU A 7 15.404 5.002 -2.876 1.00 22.22 H new ATOM 0 HG LEU A 7 14.997 4.283 -0.698 1.00 23.32 H new ATOM 0 HD11 LEU A 7 14.042 6.217 0.492 1.00 3.13 H new ATOM 0 HD12 LEU A 7 15.126 6.722 -0.827 1.00 3.13 H new ATOM 0 HD13 LEU A 7 13.362 6.817 -1.040 1.00 3.13 H new ATOM 0 HD21 LEU A 7 12.758 4.118 0.318 1.00 70.03 H new ATOM 0 HD22 LEU A 7 12.027 4.635 -1.220 1.00 70.03 H new ATOM 0 HD23 LEU A 7 12.904 3.090 -1.127 1.00 70.03 H new ATOM 107 N VAL A 8 13.066 5.153 -5.688 1.00 44.14 N ATOM 108 CA VAL A 8 13.293 5.034 -7.124 1.00 24.13 C ATOM 109 C VAL A 8 13.058 6.364 -7.830 1.00 14.43 C ATOM 110 O VAL A 8 13.942 6.882 -8.511 1.00 53.40 O ATOM 111 CB VAL A 8 12.379 3.964 -7.750 1.00 22.04 C ATOM 112 CG1 VAL A 8 12.593 3.893 -9.254 1.00 34.31 C ATOM 113 CG2 VAL A 8 12.625 2.609 -7.103 1.00 44.11 C ATOM 0 H VAL A 8 12.233 4.670 -5.351 1.00 44.14 H new ATOM 0 HA VAL A 8 14.333 4.735 -7.256 1.00 24.13 H new ATOM 0 HB VAL A 8 11.342 4.245 -7.568 1.00 22.04 H new ATOM 0 HG11 VAL A 8 11.939 3.132 -9.679 1.00 34.31 H new ATOM 0 HG12 VAL A 8 12.362 4.860 -9.700 1.00 34.31 H new ATOM 0 HG13 VAL A 8 13.632 3.636 -9.462 1.00 34.31 H new ATOM 0 HG21 VAL A 8 11.971 1.865 -7.557 1.00 44.11 H new ATOM 0 HG22 VAL A 8 13.665 2.318 -7.252 1.00 44.11 H new ATOM 0 HG23 VAL A 8 12.416 2.672 -6.035 1.00 44.11 H new ATOM 123 N ALA A 9 11.859 6.913 -7.661 1.00 72.14 N ATOM 124 CA ALA A 9 11.507 8.185 -8.280 1.00 70.34 C ATOM 125 C ALA A 9 12.324 9.328 -7.688 1.00 51.12 C ATOM 126 O ALA A 9 12.548 10.348 -8.341 1.00 22.14 O ATOM 127 CB ALA A 9 10.019 8.457 -8.118 1.00 11.24 C ATOM 0 H ALA A 9 11.115 6.497 -7.101 1.00 72.14 H new ATOM 0 HA ALA A 9 11.739 8.120 -9.343 1.00 70.34 H new ATOM 0 HB1 ALA A 9 9.770 9.410 -8.585 1.00 11.24 H new ATOM 0 HB2 ALA A 9 9.449 7.660 -8.595 1.00 11.24 H new ATOM 0 HB3 ALA A 9 9.770 8.497 -7.058 1.00 11.24 H new ATOM 133 N LYS A 10 12.766 9.152 -6.448 1.00 4.32 N ATOM 134 CA LYS A 10 13.559 10.169 -5.767 1.00 24.35 C ATOM 135 C LYS A 10 15.016 10.113 -6.215 1.00 23.12 C ATOM 136 O LYS A 10 15.630 11.143 -6.495 1.00 72.11 O ATOM 137 CB LYS A 10 13.474 9.980 -4.250 1.00 54.32 C ATOM 138 CG LYS A 10 14.092 11.120 -3.460 1.00 2.32 C ATOM 139 CD LYS A 10 13.162 12.319 -3.389 1.00 54.44 C ATOM 140 CE LYS A 10 13.938 13.621 -3.258 1.00 21.42 C ATOM 141 NZ LYS A 10 14.098 14.029 -1.835 1.00 2.52 N ATOM 0 H LYS A 10 12.589 8.314 -5.894 1.00 4.32 H new ATOM 0 HA LYS A 10 13.153 11.146 -6.029 1.00 24.35 H new ATOM 0 HB2 LYS A 10 12.428 9.876 -3.963 1.00 54.32 H new ATOM 0 HB3 LYS A 10 13.973 9.049 -3.980 1.00 54.32 H new ATOM 0 HG2 LYS A 10 14.326 10.780 -2.451 1.00 2.32 H new ATOM 0 HG3 LYS A 10 15.034 11.416 -3.923 1.00 2.32 H new ATOM 0 HD2 LYS A 10 12.542 12.353 -4.285 1.00 54.44 H new ATOM 0 HD3 LYS A 10 12.489 12.209 -2.539 1.00 54.44 H new ATOM 0 HE2 LYS A 10 14.921 13.506 -3.716 1.00 21.42 H new ATOM 0 HE3 LYS A 10 13.421 14.409 -3.806 1.00 21.42 H new ATOM 0 HZ1 LYS A 10 14.129 15.067 -1.773 1.00 2.52 H new ATOM 0 HZ2 LYS A 10 13.295 13.672 -1.279 1.00 2.52 H new ATOM 0 HZ3 LYS A 10 14.983 13.633 -1.458 1.00 2.52 H new ATOM 155 N PHE A 11 15.564 8.904 -6.282 1.00 3.15 N ATOM 156 CA PHE A 11 16.949 8.714 -6.696 1.00 43.45 C ATOM 157 C PHE A 11 17.020 8.065 -8.076 1.00 12.14 C ATOM 158 O PHE A 11 17.323 8.724 -9.069 1.00 52.13 O ATOM 159 CB PHE A 11 17.696 7.853 -5.676 1.00 43.10 C ATOM 160 CG PHE A 11 17.920 8.541 -4.360 1.00 11.41 C ATOM 161 CD1 PHE A 11 18.997 9.396 -4.184 1.00 73.41 C ATOM 162 CD2 PHE A 11 17.053 8.335 -3.299 1.00 22.11 C ATOM 163 CE1 PHE A 11 19.205 10.030 -2.974 1.00 21.52 C ATOM 164 CE2 PHE A 11 17.256 8.966 -2.086 1.00 43.43 C ATOM 165 CZ PHE A 11 18.333 9.816 -1.924 1.00 62.30 C ATOM 0 H PHE A 11 15.070 8.041 -6.055 1.00 3.15 H new ATOM 0 HA PHE A 11 17.423 9.694 -6.750 1.00 43.45 H new ATOM 0 HB2 PHE A 11 17.133 6.935 -5.506 1.00 43.10 H new ATOM 0 HB3 PHE A 11 18.660 7.563 -6.094 1.00 43.10 H new ATOM 0 HD1 PHE A 11 19.681 9.568 -5.002 1.00 73.41 H new ATOM 0 HD2 PHE A 11 16.208 7.673 -3.421 1.00 22.11 H new ATOM 0 HE1 PHE A 11 20.049 10.692 -2.849 1.00 21.52 H new ATOM 0 HE2 PHE A 11 16.574 8.795 -1.266 1.00 43.43 H new ATOM 0 HZ PHE A 11 18.493 10.312 -0.978 1.00 62.30 H new ATOM 175 N GLY A 12 16.738 6.767 -8.127 1.00 60.40 N ATOM 176 CA GLY A 12 16.776 6.049 -9.388 1.00 34.23 C ATOM 177 C GLY A 12 16.705 4.546 -9.202 1.00 4.14 C ATOM 178 O GLY A 12 17.145 4.020 -8.180 1.00 25.53 O ATOM 0 H GLY A 12 16.484 6.200 -7.318 1.00 60.40 H new ATOM 0 HA2 GLY A 12 15.944 6.374 -10.013 1.00 34.23 H new ATOM 0 HA3 GLY A 12 17.693 6.303 -9.920 1.00 34.23 H new ATOM 182 N TRP A 13 16.150 3.855 -10.190 1.00 34.21 N ATOM 183 CA TRP A 13 16.022 2.403 -10.129 1.00 53.13 C ATOM 184 C TRP A 13 17.358 1.753 -9.789 1.00 62.35 C ATOM 185 O TRP A 13 17.491 1.033 -8.800 1.00 22.33 O ATOM 186 CB TRP A 13 15.500 1.860 -11.461 1.00 3.51 C ATOM 187 CG TRP A 13 14.184 1.153 -11.340 1.00 3.52 C ATOM 188 CD1 TRP A 13 13.138 1.214 -12.215 1.00 71.02 C ATOM 189 CD2 TRP A 13 13.774 0.281 -10.281 1.00 3.51 C ATOM 190 NE1 TRP A 13 12.102 0.432 -11.764 1.00 71.02 N ATOM 191 CE2 TRP A 13 12.468 -0.151 -10.580 1.00 74.41 C ATOM 192 CE3 TRP A 13 14.384 -0.178 -9.110 1.00 43.54 C ATOM 193 CZ2 TRP A 13 11.763 -1.019 -9.750 1.00 32.00 C ATOM 194 CZ3 TRP A 13 13.683 -1.038 -8.287 1.00 63.34 C ATOM 195 CH2 TRP A 13 12.384 -1.452 -8.610 1.00 63.54 C ATOM 0 H TRP A 13 15.781 4.276 -11.043 1.00 34.21 H new ATOM 0 HA TRP A 13 15.310 2.158 -9.341 1.00 53.13 H new ATOM 0 HB2 TRP A 13 15.398 2.685 -12.166 1.00 3.51 H new ATOM 0 HB3 TRP A 13 16.236 1.173 -11.879 1.00 3.51 H new ATOM 0 HD1 TRP A 13 13.126 1.792 -13.127 1.00 71.02 H new ATOM 0 HE1 TRP A 13 11.206 0.306 -12.235 1.00 71.02 H new ATOM 0 HE3 TRP A 13 15.386 0.134 -8.853 1.00 43.54 H new ATOM 0 HZ2 TRP A 13 10.762 -1.339 -9.997 1.00 32.00 H new ATOM 0 HZ3 TRP A 13 14.144 -1.397 -7.379 1.00 63.34 H new ATOM 0 HH2 TRP A 13 11.863 -2.126 -7.946 1.00 63.54 H new ATOM 206 N PRO A 14 18.373 2.010 -10.628 1.00 2.34 N ATOM 207 CA PRO A 14 19.718 1.459 -10.435 1.00 51.43 C ATOM 208 C PRO A 14 20.428 2.070 -9.232 1.00 32.13 C ATOM 209 O PRO A 14 21.516 1.634 -8.855 1.00 1.24 O ATOM 210 CB PRO A 14 20.443 1.834 -11.730 1.00 61.43 C ATOM 211 CG PRO A 14 19.723 3.037 -12.234 1.00 22.15 C ATOM 212 CD PRO A 14 18.286 2.860 -11.827 1.00 63.23 C ATOM 0 HA PRO A 14 19.695 0.387 -10.237 1.00 51.43 H new ATOM 0 HB2 PRO A 14 21.495 2.051 -11.546 1.00 61.43 H new ATOM 0 HB3 PRO A 14 20.407 1.020 -12.454 1.00 61.43 H new ATOM 0 HG2 PRO A 14 20.140 3.949 -11.807 1.00 22.15 H new ATOM 0 HG3 PRO A 14 19.814 3.121 -13.317 1.00 22.15 H new ATOM 0 HD2 PRO A 14 17.810 3.816 -11.608 1.00 63.23 H new ATOM 0 HD3 PRO A 14 17.701 2.385 -12.615 1.00 63.23 H new ATOM 220 N ILE A 15 19.805 3.080 -8.633 1.00 23.50 N ATOM 221 CA ILE A 15 20.378 3.748 -7.471 1.00 53.11 C ATOM 222 C ILE A 15 19.830 3.162 -6.174 1.00 71.23 C ATOM 223 O ILE A 15 20.453 3.272 -5.118 1.00 42.34 O ATOM 224 CB ILE A 15 20.095 5.262 -7.497 1.00 21.24 C ATOM 225 CG1 ILE A 15 20.689 5.892 -8.758 1.00 13.40 C ATOM 226 CG2 ILE A 15 20.659 5.927 -6.250 1.00 32.12 C ATOM 227 CD1 ILE A 15 22.194 5.772 -8.843 1.00 21.23 C ATOM 0 H ILE A 15 18.904 3.453 -8.933 1.00 23.50 H new ATOM 0 HA ILE A 15 21.455 3.587 -7.513 1.00 53.11 H new ATOM 0 HB ILE A 15 19.016 5.415 -7.511 1.00 21.24 H new ATOM 0 HG12 ILE A 15 20.245 5.419 -9.634 1.00 13.40 H new ATOM 0 HG13 ILE A 15 20.414 6.946 -8.791 1.00 13.40 H new ATOM 0 HG21 ILE A 15 20.451 6.997 -6.282 1.00 32.12 H new ATOM 0 HG22 ILE A 15 20.194 5.494 -5.365 1.00 32.12 H new ATOM 0 HG23 ILE A 15 21.736 5.768 -6.208 1.00 32.12 H new ATOM 0 HD11 ILE A 15 22.545 6.240 -9.762 1.00 21.23 H new ATOM 0 HD12 ILE A 15 22.648 6.270 -7.986 1.00 21.23 H new ATOM 0 HD13 ILE A 15 22.476 4.719 -8.842 1.00 21.23 H new ATOM 239 N VAL A 16 18.660 2.536 -6.262 1.00 4.04 N ATOM 240 CA VAL A 16 18.029 1.929 -5.096 1.00 22.01 C ATOM 241 C VAL A 16 18.378 0.449 -4.991 1.00 20.43 C ATOM 242 O VAL A 16 18.393 -0.121 -3.899 1.00 75.45 O ATOM 243 CB VAL A 16 16.497 2.082 -5.144 1.00 4.13 C ATOM 244 CG1 VAL A 16 16.102 3.543 -4.995 1.00 53.33 C ATOM 245 CG2 VAL A 16 15.944 1.500 -6.436 1.00 22.14 C ATOM 0 H VAL A 16 18.131 2.436 -7.128 1.00 4.04 H new ATOM 0 HA VAL A 16 18.412 2.453 -4.220 1.00 22.01 H new ATOM 0 HB VAL A 16 16.067 1.528 -4.310 1.00 4.13 H new ATOM 0 HG11 VAL A 16 15.016 3.632 -5.031 1.00 53.33 H new ATOM 0 HG12 VAL A 16 16.465 3.923 -4.040 1.00 53.33 H new ATOM 0 HG13 VAL A 16 16.541 4.123 -5.807 1.00 53.33 H new ATOM 0 HG21 VAL A 16 14.860 1.617 -6.453 1.00 22.14 H new ATOM 0 HG22 VAL A 16 16.379 2.025 -7.287 1.00 22.14 H new ATOM 0 HG23 VAL A 16 16.196 0.441 -6.495 1.00 22.14 H new ATOM 255 N LYS A 17 18.660 -0.170 -6.132 1.00 55.25 N ATOM 256 CA LYS A 17 19.011 -1.584 -6.171 1.00 33.54 C ATOM 257 C LYS A 17 20.321 -1.840 -5.433 1.00 11.15 C ATOM 258 O LYS A 17 20.566 -2.944 -4.945 1.00 43.24 O ATOM 259 CB LYS A 17 19.127 -2.063 -7.619 1.00 65.24 C ATOM 260 CG LYS A 17 17.796 -2.446 -8.243 1.00 3.22 C ATOM 261 CD LYS A 17 17.415 -3.878 -7.907 1.00 54.25 C ATOM 262 CE LYS A 17 16.146 -4.301 -8.632 1.00 41.24 C ATOM 263 NZ LYS A 17 16.416 -4.681 -10.047 1.00 12.52 N ATOM 0 H LYS A 17 18.652 0.287 -7.044 1.00 55.25 H new ATOM 0 HA LYS A 17 18.219 -2.143 -5.673 1.00 33.54 H new ATOM 0 HB2 LYS A 17 19.586 -1.276 -8.217 1.00 65.24 H new ATOM 0 HB3 LYS A 17 19.796 -2.922 -7.656 1.00 65.24 H new ATOM 0 HG2 LYS A 17 17.019 -1.769 -7.889 1.00 3.22 H new ATOM 0 HG3 LYS A 17 17.853 -2.328 -9.325 1.00 3.22 H new ATOM 0 HD2 LYS A 17 18.231 -4.547 -8.180 1.00 54.25 H new ATOM 0 HD3 LYS A 17 17.270 -3.974 -6.831 1.00 54.25 H new ATOM 0 HE2 LYS A 17 15.693 -5.144 -8.110 1.00 41.24 H new ATOM 0 HE3 LYS A 17 15.424 -3.485 -8.607 1.00 41.24 H new ATOM 0 HZ1 LYS A 17 15.527 -4.963 -10.507 1.00 12.52 H new ATOM 0 HZ2 LYS A 17 16.825 -3.869 -10.553 1.00 12.52 H new ATOM 0 HZ3 LYS A 17 17.085 -5.477 -10.071 1.00 12.52 H new ATOM 277 N LYS A 18 21.159 -0.812 -5.352 1.00 24.40 N ATOM 278 CA LYS A 18 22.444 -0.924 -4.671 1.00 13.22 C ATOM 279 C LYS A 18 22.271 -0.804 -3.160 1.00 74.11 C ATOM 280 O LYS A 18 23.009 -1.419 -2.390 1.00 41.13 O ATOM 281 CB LYS A 18 23.405 0.156 -5.172 1.00 4.22 C ATOM 282 CG LYS A 18 24.865 -0.145 -4.878 1.00 13.15 C ATOM 283 CD LYS A 18 25.773 0.975 -5.356 1.00 52.44 C ATOM 284 CE LYS A 18 26.124 0.818 -6.828 1.00 33.11 C ATOM 285 NZ LYS A 18 26.993 -0.367 -7.067 1.00 61.30 N ATOM 0 H LYS A 18 20.971 0.108 -5.750 1.00 24.40 H new ATOM 0 HA LYS A 18 22.861 -1.906 -4.895 1.00 13.22 H new ATOM 0 HB2 LYS A 18 23.277 0.274 -6.248 1.00 4.22 H new ATOM 0 HB3 LYS A 18 23.139 1.108 -4.713 1.00 4.22 H new ATOM 0 HG2 LYS A 18 24.999 -0.290 -3.806 1.00 13.15 H new ATOM 0 HG3 LYS A 18 25.150 -1.078 -5.364 1.00 13.15 H new ATOM 0 HD2 LYS A 18 25.282 1.935 -5.198 1.00 52.44 H new ATOM 0 HD3 LYS A 18 26.687 0.983 -4.762 1.00 52.44 H new ATOM 0 HE2 LYS A 18 25.208 0.721 -7.411 1.00 33.11 H new ATOM 0 HE3 LYS A 18 26.631 1.717 -7.178 1.00 33.11 H new ATOM 0 HZ1 LYS A 18 27.494 -0.253 -7.971 1.00 61.30 H new ATOM 0 HZ2 LYS A 18 27.685 -0.451 -6.295 1.00 61.30 H new ATOM 0 HZ3 LYS A 18 26.407 -1.226 -7.102 1.00 61.30 H new ATOM 299 N TYR A 19 21.290 -0.011 -2.743 1.00 4.33 N ATOM 300 CA TYR A 19 21.021 0.190 -1.324 1.00 22.22 C ATOM 301 C TYR A 19 19.753 -0.545 -0.901 1.00 14.41 C ATOM 302 O TYR A 19 19.105 -0.175 0.079 1.00 23.43 O ATOM 303 CB TYR A 19 20.887 1.682 -1.015 1.00 22.24 C ATOM 304 CG TYR A 19 22.152 2.469 -1.270 1.00 44.35 C ATOM 305 CD1 TYR A 19 22.478 2.901 -2.550 1.00 50.34 C ATOM 306 CD2 TYR A 19 23.022 2.780 -0.233 1.00 45.40 C ATOM 307 CE1 TYR A 19 23.633 3.620 -2.789 1.00 42.42 C ATOM 308 CE2 TYR A 19 24.179 3.500 -0.462 1.00 50.33 C ATOM 309 CZ TYR A 19 24.480 3.918 -1.742 1.00 21.20 C ATOM 310 OH TYR A 19 25.632 4.634 -1.975 1.00 31.13 O ATOM 0 H TYR A 19 20.668 0.503 -3.367 1.00 4.33 H new ATOM 0 HA TYR A 19 21.860 -0.217 -0.760 1.00 22.22 H new ATOM 0 HB2 TYR A 19 20.082 2.099 -1.620 1.00 22.24 H new ATOM 0 HB3 TYR A 19 20.598 1.804 0.029 1.00 22.24 H new ATOM 0 HD1 TYR A 19 21.817 2.671 -3.372 1.00 50.34 H new ATOM 0 HD2 TYR A 19 22.790 2.453 0.770 1.00 45.40 H new ATOM 0 HE1 TYR A 19 23.872 3.947 -3.790 1.00 42.42 H new ATOM 0 HE2 TYR A 19 24.844 3.734 0.356 1.00 50.33 H new ATOM 0 HH TYR A 19 25.954 4.449 -2.882 1.00 31.13 H new ATOM 320 N TYR A 20 19.404 -1.587 -1.647 1.00 11.21 N ATOM 321 CA TYR A 20 18.212 -2.373 -1.352 1.00 22.41 C ATOM 322 C TYR A 20 18.448 -3.292 -0.157 1.00 12.23 C ATOM 323 O TYR A 20 17.511 -3.877 0.387 1.00 54.22 O ATOM 324 CB TYR A 20 17.806 -3.201 -2.573 1.00 5.22 C ATOM 325 CG TYR A 20 16.329 -3.133 -2.887 1.00 10.34 C ATOM 326 CD1 TYR A 20 15.383 -3.120 -1.869 1.00 73.41 C ATOM 327 CD2 TYR A 20 15.879 -3.082 -4.200 1.00 41.40 C ATOM 328 CE1 TYR A 20 14.032 -3.059 -2.151 1.00 14.12 C ATOM 329 CE2 TYR A 20 14.530 -3.019 -4.491 1.00 41.41 C ATOM 330 CZ TYR A 20 13.610 -3.008 -3.463 1.00 44.32 C ATOM 331 OH TYR A 20 12.266 -2.946 -3.749 1.00 73.40 O ATOM 0 H TYR A 20 19.930 -1.907 -2.460 1.00 11.21 H new ATOM 0 HA TYR A 20 17.405 -1.683 -1.104 1.00 22.41 H new ATOM 0 HB2 TYR A 20 18.369 -2.855 -3.440 1.00 5.22 H new ATOM 0 HB3 TYR A 20 18.086 -4.241 -2.405 1.00 5.22 H new ATOM 0 HD1 TYR A 20 15.709 -3.158 -0.840 1.00 73.41 H new ATOM 0 HD2 TYR A 20 16.596 -3.092 -5.007 1.00 41.40 H new ATOM 0 HE1 TYR A 20 13.310 -3.051 -1.348 1.00 14.12 H new ATOM 0 HE2 TYR A 20 14.197 -2.979 -5.518 1.00 41.41 H new ATOM 0 HH TYR A 20 12.139 -2.915 -4.720 1.00 73.40 H new ATOM 341 N LYS A 21 19.707 -3.413 0.248 1.00 24.35 N ATOM 342 CA LYS A 21 20.069 -4.258 1.380 1.00 25.04 C ATOM 343 C LYS A 21 20.010 -3.473 2.687 1.00 51.54 C ATOM 344 O LYS A 21 20.457 -3.950 3.729 1.00 73.52 O ATOM 345 CB LYS A 21 21.473 -4.836 1.184 1.00 50.52 C ATOM 346 CG LYS A 21 21.622 -5.653 -0.088 1.00 12.31 C ATOM 347 CD LYS A 21 23.083 -5.864 -0.447 1.00 20.31 C ATOM 348 CE LYS A 21 23.767 -6.807 0.532 1.00 75.25 C ATOM 349 NZ LYS A 21 25.215 -6.968 0.227 1.00 62.13 N ATOM 0 H LYS A 21 20.495 -2.936 -0.191 1.00 24.35 H new ATOM 0 HA LYS A 21 19.350 -5.075 1.434 1.00 25.04 H new ATOM 0 HB2 LYS A 21 22.194 -4.019 1.168 1.00 50.52 H new ATOM 0 HB3 LYS A 21 21.721 -5.463 2.040 1.00 50.52 H new ATOM 0 HG2 LYS A 21 21.135 -6.620 0.040 1.00 12.31 H new ATOM 0 HG3 LYS A 21 21.114 -5.146 -0.909 1.00 12.31 H new ATOM 0 HD2 LYS A 21 23.156 -6.270 -1.456 1.00 20.31 H new ATOM 0 HD3 LYS A 21 23.600 -4.904 -0.451 1.00 20.31 H new ATOM 0 HE2 LYS A 21 23.650 -6.425 1.546 1.00 75.25 H new ATOM 0 HE3 LYS A 21 23.279 -7.781 0.500 1.00 75.25 H new ATOM 0 HZ1 LYS A 21 25.645 -7.618 0.916 1.00 62.13 H new ATOM 0 HZ2 LYS A 21 25.327 -7.356 -0.731 1.00 62.13 H new ATOM 0 HZ3 LYS A 21 25.686 -6.043 0.283 1.00 62.13 H new ATOM 363 N GLN A 22 19.454 -2.267 2.622 1.00 43.11 N ATOM 364 CA GLN A 22 19.336 -1.417 3.801 1.00 41.44 C ATOM 365 C GLN A 22 17.955 -0.774 3.872 1.00 32.00 C ATOM 366 O GLN A 22 17.255 -0.895 4.878 1.00 73.33 O ATOM 367 CB GLN A 22 20.416 -0.333 3.784 1.00 54.11 C ATOM 368 CG GLN A 22 21.733 -0.777 4.398 1.00 63.31 C ATOM 369 CD GLN A 22 21.710 -0.750 5.913 1.00 13.14 C ATOM 370 OE1 GLN A 22 20.853 -1.371 6.544 1.00 42.42 O ATOM 371 NE2 GLN A 22 22.653 -0.028 6.507 1.00 20.45 N ATOM 0 H GLN A 22 19.079 -1.857 1.767 1.00 43.11 H new ATOM 0 HA GLN A 22 19.472 -2.042 4.684 1.00 41.44 H new ATOM 0 HB2 GLN A 22 20.591 -0.023 2.754 1.00 54.11 H new ATOM 0 HB3 GLN A 22 20.050 0.541 4.322 1.00 54.11 H new ATOM 0 HG2 GLN A 22 21.965 -1.787 4.060 1.00 63.31 H new ATOM 0 HG3 GLN A 22 22.533 -0.130 4.039 1.00 63.31 H new ATOM 0 HE21 GLN A 22 23.343 0.471 5.945 1.00 20.45 H new ATOM 0 HE22 GLN A 22 22.687 0.028 7.525 1.00 20.45 H new ATOM 380 N ILE A 23 17.570 -0.091 2.800 1.00 55.34 N ATOM 381 CA ILE A 23 16.272 0.570 2.741 1.00 14.12 C ATOM 382 C ILE A 23 15.148 -0.393 3.109 1.00 54.44 C ATOM 383 O ILE A 23 14.511 -0.250 4.152 1.00 52.20 O ATOM 384 CB ILE A 23 15.998 1.151 1.341 1.00 20.31 C ATOM 385 CG1 ILE A 23 17.073 2.175 0.971 1.00 73.11 C ATOM 386 CG2 ILE A 23 14.616 1.784 1.291 1.00 34.22 C ATOM 387 CD1 ILE A 23 17.458 2.145 -0.492 1.00 14.03 C ATOM 0 H ILE A 23 18.138 0.019 1.960 1.00 55.34 H new ATOM 0 HA ILE A 23 16.300 1.385 3.464 1.00 14.12 H new ATOM 0 HB ILE A 23 16.030 0.339 0.614 1.00 20.31 H new ATOM 0 HG12 ILE A 23 16.715 3.173 1.224 1.00 73.11 H new ATOM 0 HG13 ILE A 23 17.961 1.992 1.576 1.00 73.11 H new ATOM 0 HG21 ILE A 23 14.438 2.190 0.295 1.00 34.22 H new ATOM 0 HG22 ILE A 23 13.862 1.030 1.516 1.00 34.22 H new ATOM 0 HG23 ILE A 23 14.557 2.587 2.026 1.00 34.22 H new ATOM 0 HD11 ILE A 23 18.224 2.897 -0.682 1.00 14.03 H new ATOM 0 HD12 ILE A 23 17.846 1.159 -0.746 1.00 14.03 H new ATOM 0 HD13 ILE A 23 16.581 2.358 -1.103 1.00 14.03 H new ATOM 399 N MET A 24 14.911 -1.374 2.245 1.00 75.24 N ATOM 400 CA MET A 24 13.865 -2.363 2.480 1.00 31.11 C ATOM 401 C MET A 24 14.088 -3.085 3.805 1.00 30.11 C ATOM 402 O MET A 24 13.149 -3.616 4.398 1.00 41.21 O ATOM 403 CB MET A 24 13.824 -3.376 1.334 1.00 30.14 C ATOM 404 CG MET A 24 12.430 -3.906 1.041 1.00 13.11 C ATOM 405 SD MET A 24 12.447 -5.597 0.416 1.00 55.15 S ATOM 406 CE MET A 24 11.136 -6.332 1.390 1.00 12.44 C ATOM 0 H MET A 24 15.429 -1.506 1.376 1.00 75.24 H new ATOM 0 HA MET A 24 12.909 -1.841 2.527 1.00 31.11 H new ATOM 0 HB2 MET A 24 14.223 -2.910 0.433 1.00 30.14 H new ATOM 0 HB3 MET A 24 14.479 -4.213 1.576 1.00 30.14 H new ATOM 0 HG2 MET A 24 11.831 -3.865 1.951 1.00 13.11 H new ATOM 0 HG3 MET A 24 11.945 -3.258 0.311 1.00 13.11 H new ATOM 0 HE1 MET A 24 11.025 -7.381 1.117 1.00 12.44 H new ATOM 0 HE2 MET A 24 11.383 -6.257 2.449 1.00 12.44 H new ATOM 0 HE3 MET A 24 10.201 -5.806 1.197 1.00 12.44 H new ATOM 416 N GLN A 25 15.336 -3.101 4.263 1.00 53.14 N ATOM 417 CA GLN A 25 15.681 -3.759 5.517 1.00 34.22 C ATOM 418 C GLN A 25 15.293 -2.893 6.711 1.00 52.10 C ATOM 419 O GLN A 25 15.149 -3.387 7.829 1.00 35.52 O ATOM 420 CB GLN A 25 17.178 -4.068 5.561 1.00 41.32 C ATOM 421 CG GLN A 25 17.531 -5.448 5.030 1.00 53.10 C ATOM 422 CD GLN A 25 16.840 -6.561 5.793 1.00 11.33 C ATOM 423 OE1 GLN A 25 17.148 -6.814 6.958 1.00 30.32 O ATOM 424 NE2 GLN A 25 15.899 -7.232 5.139 1.00 23.33 N ATOM 0 H GLN A 25 16.124 -2.666 3.784 1.00 53.14 H new ATOM 0 HA GLN A 25 15.123 -4.694 5.573 1.00 34.22 H new ATOM 0 HB2 GLN A 25 17.713 -3.317 4.980 1.00 41.32 H new ATOM 0 HB3 GLN A 25 17.528 -3.983 6.590 1.00 41.32 H new ATOM 0 HG2 GLN A 25 17.256 -5.509 3.977 1.00 53.10 H new ATOM 0 HG3 GLN A 25 18.610 -5.590 5.086 1.00 53.10 H new ATOM 0 HE21 GLN A 25 15.676 -6.988 4.174 1.00 23.33 H new ATOM 0 HE22 GLN A 25 15.399 -7.991 5.602 1.00 23.33 H new ATOM 433 N PHE A 26 15.126 -1.597 6.466 1.00 31.43 N ATOM 434 CA PHE A 26 14.756 -0.662 7.522 1.00 41.53 C ATOM 435 C PHE A 26 13.239 -0.549 7.642 1.00 21.42 C ATOM 436 O PHE A 26 12.687 -0.617 8.741 1.00 74.14 O ATOM 437 CB PHE A 26 15.360 0.717 7.245 1.00 23.30 C ATOM 438 CG PHE A 26 16.841 0.782 7.489 1.00 51.11 C ATOM 439 CD1 PHE A 26 17.395 0.216 8.626 1.00 73.01 C ATOM 440 CD2 PHE A 26 17.679 1.409 6.581 1.00 50.00 C ATOM 441 CE1 PHE A 26 18.757 0.276 8.853 1.00 73.51 C ATOM 442 CE2 PHE A 26 19.042 1.471 6.802 1.00 11.35 C ATOM 443 CZ PHE A 26 19.581 0.903 7.940 1.00 65.24 C ATOM 0 H PHE A 26 15.241 -1.171 5.546 1.00 31.43 H new ATOM 0 HA PHE A 26 15.150 -1.042 8.464 1.00 41.53 H new ATOM 0 HB2 PHE A 26 15.158 0.992 6.210 1.00 23.30 H new ATOM 0 HB3 PHE A 26 14.863 1.456 7.874 1.00 23.30 H new ATOM 0 HD1 PHE A 26 16.755 -0.278 9.343 1.00 73.01 H new ATOM 0 HD2 PHE A 26 17.262 1.855 5.690 1.00 50.00 H new ATOM 0 HE1 PHE A 26 19.176 -0.167 9.744 1.00 73.51 H new ATOM 0 HE2 PHE A 26 19.684 1.963 6.086 1.00 11.35 H new ATOM 0 HZ PHE A 26 20.646 0.949 8.115 1.00 65.24 H new ATOM 453 N ILE A 27 12.573 -0.377 6.506 1.00 75.02 N ATOM 454 CA ILE A 27 11.120 -0.256 6.484 1.00 41.15 C ATOM 455 C ILE A 27 10.461 -1.412 7.227 1.00 34.24 C ATOM 456 O ILE A 27 9.361 -1.274 7.762 1.00 42.23 O ATOM 457 CB ILE A 27 10.581 -0.214 5.042 1.00 52.35 C ATOM 458 CG1 ILE A 27 10.847 -1.545 4.335 1.00 12.42 C ATOM 459 CG2 ILE A 27 11.214 0.936 4.273 1.00 43.14 C ATOM 460 CD1 ILE A 27 10.242 -1.626 2.951 1.00 14.32 C ATOM 0 H ILE A 27 13.015 -0.318 5.589 1.00 75.02 H new ATOM 0 HA ILE A 27 10.874 0.681 6.983 1.00 41.15 H new ATOM 0 HB ILE A 27 9.504 -0.052 5.078 1.00 52.35 H new ATOM 0 HG12 ILE A 27 11.924 -1.699 4.262 1.00 12.42 H new ATOM 0 HG13 ILE A 27 10.450 -2.357 4.944 1.00 12.42 H new ATOM 0 HG21 ILE A 27 10.823 0.952 3.256 1.00 43.14 H new ATOM 0 HG22 ILE A 27 10.978 1.878 4.768 1.00 43.14 H new ATOM 0 HG23 ILE A 27 12.295 0.803 4.244 1.00 43.14 H new ATOM 0 HD11 ILE A 27 10.471 -2.596 2.510 1.00 14.32 H new ATOM 0 HD12 ILE A 27 9.161 -1.504 3.019 1.00 14.32 H new ATOM 0 HD13 ILE A 27 10.658 -0.836 2.325 1.00 14.32 H new ATOM 472 N GLY A 28 11.142 -2.554 7.259 1.00 13.21 N ATOM 473 CA GLY A 28 10.607 -3.718 7.942 1.00 43.34 C ATOM 474 C GLY A 28 10.282 -3.439 9.396 1.00 40.44 C ATOM 475 O GLY A 28 9.477 -4.143 10.004 1.00 62.11 O ATOM 0 H GLY A 28 12.054 -2.694 6.824 1.00 13.21 H new ATOM 0 HA2 GLY A 28 9.705 -4.054 7.429 1.00 43.34 H new ATOM 0 HA3 GLY A 28 11.329 -4.533 7.884 1.00 43.34 H new ATOM 479 N GLU A 29 10.911 -2.409 9.954 1.00 54.20 N ATOM 480 CA GLU A 29 10.685 -2.041 11.347 1.00 54.02 C ATOM 481 C GLU A 29 9.598 -0.976 11.459 1.00 53.33 C ATOM 482 O GLU A 29 8.470 -1.264 11.856 1.00 14.32 O ATOM 483 CB GLU A 29 11.981 -1.531 11.979 1.00 1.24 C ATOM 484 CG GLU A 29 11.784 -0.900 13.348 1.00 73.52 C ATOM 485 CD GLU A 29 11.234 -1.879 14.367 1.00 33.11 C ATOM 486 OE1 GLU A 29 11.288 -3.099 14.106 1.00 32.43 O ATOM 487 OE2 GLU A 29 10.749 -1.426 15.425 1.00 43.52 O ATOM 0 H GLU A 29 11.580 -1.815 9.464 1.00 54.20 H new ATOM 0 HA GLU A 29 10.354 -2.931 11.882 1.00 54.02 H new ATOM 0 HB2 GLU A 29 12.683 -2.360 12.068 1.00 1.24 H new ATOM 0 HB3 GLU A 29 12.436 -0.798 11.313 1.00 1.24 H new ATOM 0 HG2 GLU A 29 12.737 -0.508 13.704 1.00 73.52 H new ATOM 0 HG3 GLU A 29 11.104 -0.053 13.259 1.00 73.52 H new ATOM 494 N GLY A 30 9.947 0.258 11.105 1.00 22.43 N ATOM 495 CA GLY A 30 8.992 1.348 11.174 1.00 74.34 C ATOM 496 C GLY A 30 9.608 2.683 10.806 1.00 30.13 C ATOM 497 O GLY A 30 9.370 3.689 11.475 1.00 73.23 O ATOM 0 H GLY A 30 10.874 0.521 10.772 1.00 22.43 H new ATOM 0 HA2 GLY A 30 8.158 1.139 10.504 1.00 74.34 H new ATOM 0 HA3 GLY A 30 8.583 1.406 12.183 1.00 74.34 H new ATOM 501 N TRP A 31 10.403 2.693 9.743 1.00 62.43 N ATOM 502 CA TRP A 31 11.057 3.915 9.289 1.00 63.21 C ATOM 503 C TRP A 31 10.047 4.877 8.675 1.00 52.23 C ATOM 504 O TRP A 31 8.948 4.477 8.292 1.00 31.31 O ATOM 505 CB TRP A 31 12.150 3.585 8.271 1.00 61.12 C ATOM 506 CG TRP A 31 13.496 3.367 8.893 1.00 11.14 C ATOM 507 CD1 TRP A 31 13.786 2.560 9.956 1.00 64.42 C ATOM 508 CD2 TRP A 31 14.733 3.967 8.493 1.00 73.22 C ATOM 509 NE1 TRP A 31 15.129 2.621 10.240 1.00 44.32 N ATOM 510 CE2 TRP A 31 15.732 3.477 9.356 1.00 22.11 C ATOM 511 CE3 TRP A 31 15.094 4.868 7.488 1.00 55.13 C ATOM 512 CZ2 TRP A 31 17.066 3.860 9.244 1.00 51.34 C ATOM 513 CZ3 TRP A 31 16.418 5.248 7.378 1.00 74.14 C ATOM 514 CH2 TRP A 31 17.391 4.744 8.251 1.00 51.13 C ATOM 0 H TRP A 31 10.611 1.869 9.179 1.00 62.43 H new ATOM 0 HA TRP A 31 11.510 4.398 10.155 1.00 63.21 H new ATOM 0 HB2 TRP A 31 11.864 2.690 7.719 1.00 61.12 H new ATOM 0 HB3 TRP A 31 12.220 4.397 7.547 1.00 61.12 H new ATOM 0 HD1 TRP A 31 13.066 1.962 10.494 1.00 64.42 H new ATOM 0 HE1 TRP A 31 15.601 2.112 10.987 1.00 44.32 H new ATOM 0 HE3 TRP A 31 14.351 5.261 6.809 1.00 55.13 H new ATOM 0 HZ2 TRP A 31 17.817 3.473 9.917 1.00 51.34 H new ATOM 0 HZ3 TRP A 31 16.708 5.945 6.606 1.00 74.14 H new ATOM 0 HH2 TRP A 31 18.418 5.059 8.138 1.00 51.13 H new ATOM 525 N ALA A 32 10.426 6.148 8.583 1.00 30.42 N ATOM 526 CA ALA A 32 9.553 7.166 8.013 1.00 10.21 C ATOM 527 C ALA A 32 9.676 7.207 6.494 1.00 72.33 C ATOM 528 O ALA A 32 10.278 6.320 5.887 1.00 54.44 O ATOM 529 CB ALA A 32 9.875 8.530 8.607 1.00 34.41 C ATOM 0 H ALA A 32 11.332 6.497 8.896 1.00 30.42 H new ATOM 0 HA ALA A 32 8.524 6.907 8.261 1.00 10.21 H new ATOM 0 HB1 ALA A 32 9.215 9.281 8.172 1.00 34.41 H new ATOM 0 HB2 ALA A 32 9.729 8.500 9.687 1.00 34.41 H new ATOM 0 HB3 ALA A 32 10.911 8.787 8.388 1.00 34.41 H new ATOM 535 N ILE A 33 9.102 8.239 5.886 1.00 54.23 N ATOM 536 CA ILE A 33 9.148 8.394 4.437 1.00 12.21 C ATOM 537 C ILE A 33 10.208 9.411 4.026 1.00 32.45 C ATOM 538 O ILE A 33 10.401 9.677 2.841 1.00 33.40 O ATOM 539 CB ILE A 33 7.784 8.836 3.874 1.00 31.14 C ATOM 540 CG1 ILE A 33 7.755 8.665 2.354 1.00 22.22 C ATOM 541 CG2 ILE A 33 7.496 10.280 4.256 1.00 43.42 C ATOM 542 CD1 ILE A 33 6.597 7.825 1.862 1.00 0.25 C ATOM 0 H ILE A 33 8.600 8.981 6.374 1.00 54.23 H new ATOM 0 HA ILE A 33 9.404 7.418 4.024 1.00 12.21 H new ATOM 0 HB ILE A 33 7.008 8.205 4.306 1.00 31.14 H new ATOM 0 HG12 ILE A 33 7.704 9.648 1.887 1.00 22.22 H new ATOM 0 HG13 ILE A 33 8.689 8.206 2.030 1.00 22.22 H new ATOM 0 HG21 ILE A 33 6.529 10.578 3.851 1.00 43.42 H new ATOM 0 HG22 ILE A 33 7.479 10.373 5.342 1.00 43.42 H new ATOM 0 HG23 ILE A 33 8.274 10.926 3.849 1.00 43.42 H new ATOM 0 HD11 ILE A 33 6.640 7.746 0.776 1.00 0.25 H new ATOM 0 HD12 ILE A 33 6.658 6.829 2.301 1.00 0.25 H new ATOM 0 HD13 ILE A 33 5.657 8.294 2.155 1.00 0.25 H new ATOM 554 N ASN A 34 10.894 9.974 5.015 1.00 12.35 N ATOM 555 CA ASN A 34 11.936 10.961 4.757 1.00 2.12 C ATOM 556 C ASN A 34 13.300 10.441 5.201 1.00 31.31 C ATOM 557 O ASN A 34 14.335 10.856 4.680 1.00 2.23 O ATOM 558 CB ASN A 34 11.618 12.271 5.480 1.00 13.24 C ATOM 559 CG ASN A 34 10.635 13.132 4.711 1.00 53.32 C ATOM 560 OD1 ASN A 34 10.967 13.688 3.664 1.00 53.23 O ATOM 561 ND2 ASN A 34 9.417 13.246 5.228 1.00 1.42 N ATOM 0 H ASN A 34 10.747 9.764 6.002 1.00 12.35 H new ATOM 0 HA ASN A 34 11.969 11.145 3.683 1.00 2.12 H new ATOM 0 HB2 ASN A 34 11.209 12.049 6.465 1.00 13.24 H new ATOM 0 HB3 ASN A 34 12.541 12.830 5.637 1.00 13.24 H new ATOM 0 HD21 ASN A 34 8.713 13.812 4.755 1.00 1.42 H new ATOM 0 HD22 ASN A 34 9.186 12.767 6.098 1.00 1.42 H new ATOM 568 N LYS A 35 13.293 9.528 6.167 1.00 70.14 N ATOM 569 CA LYS A 35 14.528 8.948 6.681 1.00 60.13 C ATOM 570 C LYS A 35 15.328 8.290 5.561 1.00 52.44 C ATOM 571 O LYS A 35 16.446 8.707 5.257 1.00 22.11 O ATOM 572 CB LYS A 35 14.218 7.920 7.771 1.00 13.13 C ATOM 573 CG LYS A 35 13.545 8.517 8.995 1.00 32.54 C ATOM 574 CD LYS A 35 14.154 7.984 10.282 1.00 72.04 C ATOM 575 CE LYS A 35 13.742 8.822 11.482 1.00 34.12 C ATOM 576 NZ LYS A 35 14.695 9.938 11.733 1.00 21.24 N ATOM 0 H LYS A 35 12.445 9.174 6.610 1.00 70.14 H new ATOM 0 HA LYS A 35 15.127 9.752 7.108 1.00 60.13 H new ATOM 0 HB2 LYS A 35 13.575 7.144 7.355 1.00 13.13 H new ATOM 0 HB3 LYS A 35 15.145 7.436 8.076 1.00 13.13 H new ATOM 0 HG2 LYS A 35 13.638 9.603 8.970 1.00 32.54 H new ATOM 0 HG3 LYS A 35 12.480 8.288 8.973 1.00 32.54 H new ATOM 0 HD2 LYS A 35 13.841 6.951 10.433 1.00 72.04 H new ATOM 0 HD3 LYS A 35 15.241 7.978 10.197 1.00 72.04 H new ATOM 0 HE2 LYS A 35 12.744 9.227 11.316 1.00 34.12 H new ATOM 0 HE3 LYS A 35 13.685 8.187 12.366 1.00 34.12 H new ATOM 0 HZ1 LYS A 35 14.379 10.485 12.559 1.00 21.24 H new ATOM 0 HZ2 LYS A 35 15.643 9.551 11.916 1.00 21.24 H new ATOM 0 HZ3 LYS A 35 14.730 10.559 10.899 1.00 21.24 H new ATOM 590 N ILE A 36 14.747 7.263 4.949 1.00 3.34 N ATOM 591 CA ILE A 36 15.406 6.551 3.861 1.00 14.04 C ATOM 592 C ILE A 36 15.919 7.520 2.802 1.00 64.34 C ATOM 593 O ILE A 36 16.972 7.299 2.202 1.00 22.45 O ATOM 594 CB ILE A 36 14.456 5.537 3.197 1.00 62.23 C ATOM 595 CG1 ILE A 36 13.088 6.175 2.945 1.00 23.33 C ATOM 596 CG2 ILE A 36 14.316 4.295 4.064 1.00 22.12 C ATOM 597 CD1 ILE A 36 12.165 5.315 2.111 1.00 33.23 C ATOM 0 H ILE A 36 13.822 6.906 5.188 1.00 3.34 H new ATOM 0 HA ILE A 36 16.249 6.015 4.298 1.00 14.04 H new ATOM 0 HB ILE A 36 14.879 5.240 2.237 1.00 62.23 H new ATOM 0 HG12 ILE A 36 12.611 6.383 3.903 1.00 23.33 H new ATOM 0 HG13 ILE A 36 13.229 7.133 2.445 1.00 23.33 H new ATOM 0 HG21 ILE A 36 13.641 3.588 3.581 1.00 22.12 H new ATOM 0 HG22 ILE A 36 15.294 3.831 4.196 1.00 22.12 H new ATOM 0 HG23 ILE A 36 13.913 4.574 5.037 1.00 22.12 H new ATOM 0 HD11 ILE A 36 11.214 5.830 1.973 1.00 33.23 H new ATOM 0 HD12 ILE A 36 12.621 5.128 1.139 1.00 33.23 H new ATOM 0 HD13 ILE A 36 11.993 4.366 2.620 1.00 33.23 H new ATOM 609 N ILE A 37 15.170 8.594 2.577 1.00 62.21 N ATOM 610 CA ILE A 37 15.552 9.598 1.592 1.00 54.03 C ATOM 611 C ILE A 37 16.842 10.303 1.996 1.00 14.24 C ATOM 612 O ILE A 37 17.775 10.416 1.202 1.00 62.11 O ATOM 613 CB ILE A 37 14.443 10.650 1.402 1.00 73.25 C ATOM 614 CG1 ILE A 37 13.151 9.981 0.928 1.00 72.32 C ATOM 615 CG2 ILE A 37 14.888 11.715 0.411 1.00 13.51 C ATOM 616 CD1 ILE A 37 11.992 10.942 0.779 1.00 62.43 C ATOM 0 H ILE A 37 14.295 8.791 3.063 1.00 62.21 H new ATOM 0 HA ILE A 37 15.709 9.072 0.650 1.00 54.03 H new ATOM 0 HB ILE A 37 14.251 11.131 2.361 1.00 73.25 H new ATOM 0 HG12 ILE A 37 13.334 9.494 -0.030 1.00 72.32 H new ATOM 0 HG13 ILE A 37 12.875 9.199 1.636 1.00 72.32 H new ATOM 0 HG21 ILE A 37 14.094 12.451 0.287 1.00 13.51 H new ATOM 0 HG22 ILE A 37 15.785 12.208 0.785 1.00 13.51 H new ATOM 0 HG23 ILE A 37 15.104 11.250 -0.551 1.00 13.51 H new ATOM 0 HD11 ILE A 37 11.110 10.399 0.440 1.00 62.43 H new ATOM 0 HD12 ILE A 37 11.782 11.411 1.740 1.00 62.43 H new ATOM 0 HD13 ILE A 37 12.248 11.710 0.049 1.00 62.43 H new ATOM 628 N ASP A 38 16.887 10.775 3.237 1.00 21.25 N ATOM 629 CA ASP A 38 18.064 11.467 3.750 1.00 60.22 C ATOM 630 C ASP A 38 19.158 10.472 4.128 1.00 55.53 C ATOM 631 O ASP A 38 20.258 10.864 4.518 1.00 73.55 O ATOM 632 CB ASP A 38 17.692 12.320 4.963 1.00 2.43 C ATOM 633 CG ASP A 38 17.056 13.639 4.570 1.00 1.23 C ATOM 634 OD1 ASP A 38 15.874 13.631 4.169 1.00 72.11 O ATOM 635 OD2 ASP A 38 17.741 14.680 4.663 1.00 32.33 O ATOM 0 H ASP A 38 16.122 10.691 3.906 1.00 21.25 H new ATOM 0 HA ASP A 38 18.445 12.117 2.962 1.00 60.22 H new ATOM 0 HB2 ASP A 38 17.003 11.763 5.598 1.00 2.43 H new ATOM 0 HB3 ASP A 38 18.586 12.513 5.556 1.00 2.43 H new ATOM 640 N TRP A 39 18.847 9.187 4.011 1.00 74.34 N ATOM 641 CA TRP A 39 19.803 8.136 4.341 1.00 11.11 C ATOM 642 C TRP A 39 20.625 7.744 3.119 1.00 42.25 C ATOM 643 O TRP A 39 21.837 7.545 3.212 1.00 33.23 O ATOM 644 CB TRP A 39 19.074 6.911 4.895 1.00 22.32 C ATOM 645 CG TRP A 39 20.001 5.833 5.371 1.00 1.54 C ATOM 646 CD1 TRP A 39 20.465 5.655 6.643 1.00 23.13 C ATOM 647 CD2 TRP A 39 20.577 4.788 4.581 1.00 23.33 C ATOM 648 NE1 TRP A 39 21.296 4.561 6.691 1.00 14.04 N ATOM 649 CE2 TRP A 39 21.380 4.011 5.440 1.00 50.13 C ATOM 650 CE3 TRP A 39 20.492 4.431 3.233 1.00 32.50 C ATOM 651 CZ2 TRP A 39 22.092 2.902 4.991 1.00 34.54 C ATOM 652 CZ3 TRP A 39 21.199 3.329 2.790 1.00 51.24 C ATOM 653 CH2 TRP A 39 21.990 2.575 3.666 1.00 34.35 C ATOM 0 H TRP A 39 17.940 8.847 3.690 1.00 74.34 H new ATOM 0 HA TRP A 39 20.481 8.522 5.102 1.00 11.11 H new ATOM 0 HB2 TRP A 39 18.434 7.221 5.721 1.00 22.32 H new ATOM 0 HB3 TRP A 39 18.422 6.504 4.122 1.00 22.32 H new ATOM 0 HD1 TRP A 39 20.216 6.281 7.487 1.00 23.13 H new ATOM 0 HE1 TRP A 39 21.773 4.215 7.524 1.00 14.04 H new ATOM 0 HE3 TRP A 39 19.885 5.006 2.549 1.00 32.50 H new ATOM 0 HZ2 TRP A 39 22.703 2.320 5.665 1.00 34.54 H new ATOM 0 HZ3 TRP A 39 21.140 3.044 1.750 1.00 51.24 H new ATOM 0 HH2 TRP A 39 22.530 1.719 3.289 1.00 34.35 H new ATOM 664 N ILE A 40 19.960 7.636 1.973 1.00 21.14 N ATOM 665 CA ILE A 40 20.631 7.269 0.733 1.00 42.14 C ATOM 666 C ILE A 40 21.497 8.414 0.216 1.00 35.34 C ATOM 667 O ILE A 40 22.683 8.235 -0.058 1.00 5.14 O ATOM 668 CB ILE A 40 19.619 6.873 -0.359 1.00 24.21 C ATOM 669 CG1 ILE A 40 18.783 5.676 0.100 1.00 4.53 C ATOM 670 CG2 ILE A 40 20.341 6.554 -1.659 1.00 63.45 C ATOM 671 CD1 ILE A 40 17.420 5.606 -0.551 1.00 41.35 C ATOM 0 H ILE A 40 18.957 7.798 1.878 1.00 21.14 H new ATOM 0 HA ILE A 40 21.264 6.411 0.959 1.00 42.14 H new ATOM 0 HB ILE A 40 18.949 7.714 -0.535 1.00 24.21 H new ATOM 0 HG12 ILE A 40 19.328 4.758 -0.118 1.00 4.53 H new ATOM 0 HG13 ILE A 40 18.658 5.724 1.182 1.00 4.53 H new ATOM 0 HG21 ILE A 40 19.613 6.276 -2.421 1.00 63.45 H new ATOM 0 HG22 ILE A 40 20.897 7.431 -1.991 1.00 63.45 H new ATOM 0 HG23 ILE A 40 21.032 5.726 -1.498 1.00 63.45 H new ATOM 0 HD11 ILE A 40 16.883 4.733 -0.179 1.00 41.35 H new ATOM 0 HD12 ILE A 40 16.856 6.508 -0.312 1.00 41.35 H new ATOM 0 HD13 ILE A 40 17.537 5.526 -1.632 1.00 41.35 H new ATOM 683 N LYS A 41 20.895 9.591 0.087 1.00 12.34 N ATOM 684 CA LYS A 41 21.610 10.768 -0.393 1.00 34.13 C ATOM 685 C LYS A 41 22.881 11.000 0.418 1.00 52.53 C ATOM 686 O LYS A 41 23.871 11.521 -0.097 1.00 20.15 O ATOM 687 CB LYS A 41 20.710 12.003 -0.316 1.00 11.43 C ATOM 688 CG LYS A 41 20.320 12.384 1.102 1.00 52.51 C ATOM 689 CD LYS A 41 19.520 13.676 1.132 1.00 34.21 C ATOM 690 CE LYS A 41 20.395 14.881 0.823 1.00 15.10 C ATOM 691 NZ LYS A 41 21.427 15.101 1.874 1.00 52.15 N ATOM 0 H LYS A 41 19.913 9.756 0.308 1.00 12.34 H new ATOM 0 HA LYS A 41 21.890 10.594 -1.432 1.00 34.13 H new ATOM 0 HB2 LYS A 41 21.222 12.845 -0.782 1.00 11.43 H new ATOM 0 HB3 LYS A 41 19.805 11.820 -0.896 1.00 11.43 H new ATOM 0 HG2 LYS A 41 19.733 11.581 1.547 1.00 52.51 H new ATOM 0 HG3 LYS A 41 21.218 12.497 1.710 1.00 52.51 H new ATOM 0 HD2 LYS A 41 18.708 13.619 0.407 1.00 34.21 H new ATOM 0 HD3 LYS A 41 19.063 13.799 2.114 1.00 34.21 H new ATOM 0 HE2 LYS A 41 20.883 14.738 -0.141 1.00 15.10 H new ATOM 0 HE3 LYS A 41 19.771 15.770 0.735 1.00 15.10 H new ATOM 0 HZ1 LYS A 41 21.782 16.077 1.813 1.00 52.15 H new ATOM 0 HZ2 LYS A 41 21.006 14.943 2.812 1.00 52.15 H new ATOM 0 HZ3 LYS A 41 22.215 14.437 1.732 1.00 52.15 H new ATOM 705 N LYS A 42 22.847 10.610 1.687 1.00 1.55 N ATOM 706 CA LYS A 42 23.997 10.773 2.569 1.00 11.52 C ATOM 707 C LYS A 42 25.149 9.875 2.132 1.00 23.34 C ATOM 708 O LYS A 42 26.310 10.287 2.143 1.00 33.21 O ATOM 709 CB LYS A 42 23.607 10.454 4.014 1.00 12.52 C ATOM 710 CG LYS A 42 24.766 10.547 4.992 1.00 54.43 C ATOM 711 CD LYS A 42 24.277 10.708 6.422 1.00 63.43 C ATOM 712 CE LYS A 42 23.753 12.112 6.678 1.00 42.44 C ATOM 713 NZ LYS A 42 23.879 12.499 8.110 1.00 3.01 N ATOM 0 H LYS A 42 22.035 10.178 2.129 1.00 1.55 H new ATOM 0 HA LYS A 42 24.325 11.811 2.509 1.00 11.52 H new ATOM 0 HB2 LYS A 42 22.821 11.140 4.329 1.00 12.52 H new ATOM 0 HB3 LYS A 42 23.188 9.449 4.055 1.00 12.52 H new ATOM 0 HG2 LYS A 42 25.381 9.650 4.915 1.00 54.43 H new ATOM 0 HG3 LYS A 42 25.401 11.392 4.726 1.00 54.43 H new ATOM 0 HD2 LYS A 42 23.488 9.982 6.622 1.00 63.43 H new ATOM 0 HD3 LYS A 42 25.092 10.491 7.113 1.00 63.43 H new ATOM 0 HE2 LYS A 42 24.302 12.823 6.060 1.00 42.44 H new ATOM 0 HE3 LYS A 42 22.707 12.170 6.377 1.00 42.44 H new ATOM 0 HZ1 LYS A 42 23.511 13.463 8.243 1.00 3.01 H new ATOM 0 HZ2 LYS A 42 23.334 11.836 8.698 1.00 3.01 H new ATOM 0 HZ3 LYS A 42 24.880 12.469 8.391 1.00 3.01 H new ATOM 727 N HIS A 43 24.822 8.645 1.747 1.00 12.31 N ATOM 728 CA HIS A 43 25.830 7.689 1.304 1.00 21.23 C ATOM 729 C HIS A 43 26.404 8.093 -0.051 1.00 20.45 C ATOM 730 O HIS A 43 27.595 8.382 -0.169 1.00 50.03 O ATOM 731 CB HIS A 43 25.230 6.285 1.219 1.00 55.40 C ATOM 732 CG HIS A 43 25.175 5.576 2.537 1.00 11.10 C ATOM 733 ND1 HIS A 43 25.784 4.360 2.763 1.00 73.31 N ATOM 734 CD2 HIS A 43 24.580 5.920 3.703 1.00 24.14 C ATOM 735 CE1 HIS A 43 25.564 3.985 4.011 1.00 45.04 C ATOM 736 NE2 HIS A 43 24.837 4.915 4.603 1.00 30.31 N ATOM 0 H HIS A 43 23.867 8.287 1.733 1.00 12.31 H new ATOM 0 HA HIS A 43 26.639 7.686 2.035 1.00 21.23 H new ATOM 0 HB2 HIS A 43 24.222 6.354 0.811 1.00 55.40 H new ATOM 0 HB3 HIS A 43 25.817 5.690 0.520 1.00 55.40 H new ATOM 0 HD2 HIS A 43 24.009 6.818 3.891 1.00 24.14 H new ATOM 0 HE1 HIS A 43 25.918 3.073 4.469 1.00 45.04 H new ATOM 0 HE2 HIS A 43 24.518 4.891 5.572 1.00 30.31 H new ATOM 744 N ILE A 44 25.550 8.109 -1.068 1.00 70.13 N ATOM 745 CA ILE A 44 25.973 8.477 -2.414 1.00 13.33 C ATOM 746 C ILE A 44 26.636 9.850 -2.425 1.00 12.41 C ATOM 747 O ILE A 44 27.586 10.087 -3.171 1.00 22.31 O ATOM 748 CB ILE A 44 24.785 8.485 -3.395 1.00 3.05 C ATOM 749 CG1 ILE A 44 23.764 9.548 -2.984 1.00 73.34 C ATOM 750 CG2 ILE A 44 24.135 7.111 -3.450 1.00 20.32 C ATOM 751 CD1 ILE A 44 22.627 9.706 -3.970 1.00 64.23 C ATOM 0 H ILE A 44 24.561 7.872 -0.986 1.00 70.13 H new ATOM 0 HA ILE A 44 26.694 7.725 -2.735 1.00 13.33 H new ATOM 0 HB ILE A 44 25.156 8.730 -4.390 1.00 3.05 H new ATOM 0 HG12 ILE A 44 23.354 9.289 -2.008 1.00 73.34 H new ATOM 0 HG13 ILE A 44 24.273 10.505 -2.872 1.00 73.34 H new ATOM 0 HG21 ILE A 44 23.297 7.132 -4.147 1.00 20.32 H new ATOM 0 HG22 ILE A 44 24.867 6.375 -3.784 1.00 20.32 H new ATOM 0 HG23 ILE A 44 23.774 6.839 -2.458 1.00 20.32 H new ATOM 0 HD11 ILE A 44 21.942 10.476 -3.615 1.00 64.23 H new ATOM 0 HD12 ILE A 44 23.026 9.996 -4.942 1.00 64.23 H new ATOM 0 HD13 ILE A 44 22.093 8.760 -4.064 1.00 64.23 H new TER 763 ILE A 44