USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 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 11 MET CE :methyl -164:sc= -0.983 (180deg=-1.58!) USER MOD Set 1.2: A 14 GLN : amide:sc= -5.03! K(o=-6!,f=-8) USER MOD Single : A 6 ASN :FLIP amide:sc= -5.95! C(o=-11!,f=-5.9!) USER MOD Single : A 8 HIS : no HD1:sc= -0.0417 X(o=-0.042,f=0) USER MOD Single : A 13 GLN :FLIP amide:sc= -4.21! C(o=-4.9!,f=-4.2!) USER MOD Single : A 17 HIS : no HD1:sc= -3.57! C(o=-3.6!,f=-3.6!) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.311 USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= -0.0809 (180deg=-0.654) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -179:sc= -2.63 (180deg=-2.64) USER MOD Single : A 27 HIS :FLIP no HE2:sc= 0.0014 F(o=-0.97,f=0.0014) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -139:sc= -0.297 (180deg=-1.47!) USER MOD Single : A 31 LYS NZ :NH3+ 145:sc= -0.283 (180deg=-1.44!) USER MOD Single : A 36 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 -2.358 5.673 3.559 1.00 1.00 N ATOM 27 CA GLU A 3 -3.463 4.751 3.933 1.00 1.00 C ATOM 28 C GLU A 3 -3.611 3.675 2.861 1.00 1.00 C ATOM 29 O GLU A 3 -3.239 3.862 1.721 1.00 1.00 O ATOM 30 CB GLU A 3 -4.772 5.535 4.069 1.00 1.00 C ATOM 31 CG GLU A 3 -5.326 5.862 2.681 1.00 1.00 C ATOM 32 CD GLU A 3 -6.507 6.827 2.816 1.00 1.00 C ATOM 33 OE1 GLU A 3 -6.934 7.053 3.936 1.00 1.00 O ATOM 34 OE2 GLU A 3 -6.959 7.323 1.798 1.00 1.00 O ATOM 0 HA GLU A 3 -3.233 4.280 4.889 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -5.500 4.951 4.633 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -4.599 6.455 4.628 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -4.547 6.308 2.063 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -5.645 4.948 2.181 1.00 1.00 H new ATOM 41 N ASP A 4 -4.149 2.549 3.226 1.00 1.00 N ATOM 42 CA ASP A 4 -4.315 1.454 2.237 1.00 1.00 C ATOM 43 C ASP A 4 -5.337 1.861 1.173 1.00 1.00 C ATOM 44 O ASP A 4 -6.309 2.537 1.449 1.00 1.00 O ATOM 45 CB ASP A 4 -4.784 0.192 2.956 1.00 1.00 C ATOM 46 CG ASP A 4 -6.122 0.457 3.649 1.00 1.00 C ATOM 47 OD1 ASP A 4 -6.708 1.492 3.386 1.00 1.00 O ATOM 48 OD2 ASP A 4 -6.535 -0.379 4.435 1.00 1.00 O ATOM 0 H ASP A 4 -4.481 2.339 4.167 1.00 1.00 H new ATOM 0 HA ASP A 4 -3.360 1.259 1.748 1.00 1.00 H new ATOM 0 HB2 ASP A 4 -4.889 -0.626 2.243 1.00 1.00 H new ATOM 0 HB3 ASP A 4 -4.039 -0.118 3.689 1.00 1.00 H new ATOM 53 N LEU A 5 -5.121 1.449 -0.044 1.00 1.00 N ATOM 54 CA LEU A 5 -6.070 1.802 -1.134 1.00 1.00 C ATOM 55 C LEU A 5 -6.927 0.579 -1.470 1.00 1.00 C ATOM 56 O LEU A 5 -8.091 0.694 -1.804 1.00 1.00 O ATOM 57 CB LEU A 5 -5.268 2.230 -2.369 1.00 1.00 C ATOM 58 CG LEU A 5 -4.518 3.531 -2.071 1.00 1.00 C ATOM 59 CD1 LEU A 5 -3.747 3.975 -3.315 1.00 1.00 C ATOM 60 CD2 LEU A 5 -5.520 4.620 -1.683 1.00 1.00 C ATOM 0 H LEU A 5 -4.324 0.880 -0.331 1.00 1.00 H new ATOM 0 HA LEU A 5 -6.719 2.619 -0.819 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -4.562 1.447 -2.646 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.937 2.371 -3.218 1.00 1.00 H new ATOM 0 HG LEU A 5 -3.821 3.365 -1.250 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -3.214 4.901 -3.101 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -3.032 3.201 -3.596 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -4.445 4.139 -4.136 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -4.986 5.546 -1.471 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.217 4.783 -2.505 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.072 4.308 -0.796 1.00 1.00 H new ATOM 72 N ASN A 6 -6.363 -0.595 -1.373 1.00 1.00 N ATOM 73 CA ASN A 6 -7.142 -1.830 -1.674 1.00 1.00 C ATOM 74 C ASN A 6 -7.532 -2.515 -0.361 1.00 1.00 C ATOM 75 O ASN A 6 -6.792 -2.496 0.600 1.00 1.00 O ATOM 76 CB ASN A 6 -6.287 -2.783 -2.508 1.00 1.00 C ATOM 77 CG ASN A 6 -7.188 -3.834 -3.161 1.00 1.00 C ATOM 78 OD1 ASN A 6 -7.080 -5.082 -2.802 1.00 1.00 O flip ATOM 79 ND2 ASN A 6 -7.999 -3.513 -4.007 1.00 1.00 N flip ATOM 0 H ASN A 6 -5.394 -0.752 -1.097 1.00 1.00 H new ATOM 0 HA ASN A 6 -8.041 -1.566 -2.232 1.00 1.00 H new ATOM 0 HB2 ASN A 6 -5.744 -2.228 -3.273 1.00 1.00 H new ATOM 0 HB3 ASN A 6 -5.542 -3.268 -1.877 1.00 1.00 H new ATOM 0 HD21 ASN A 6 -8.083 -2.536 -4.288 1.00 1.00 H new ATOM 0 HD22 ASN A 6 -8.595 -4.220 -4.436 1.00 1.00 H new ATOM 86 N ALA A 7 -8.685 -3.124 -0.312 1.00 1.00 N ATOM 87 CA ALA A 7 -9.108 -3.809 0.943 1.00 1.00 C ATOM 88 C ALA A 7 -8.166 -4.984 1.233 1.00 1.00 C ATOM 89 O ALA A 7 -7.996 -5.387 2.365 1.00 1.00 O ATOM 90 CB ALA A 7 -10.537 -4.327 0.787 1.00 1.00 C ATOM 0 H ALA A 7 -9.350 -3.177 -1.083 1.00 1.00 H new ATOM 0 HA ALA A 7 -9.067 -3.101 1.771 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -10.845 -4.827 1.705 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -11.207 -3.491 0.587 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -10.580 -5.033 -0.043 1.00 1.00 H new ATOM 96 N HIS A 8 -7.552 -5.534 0.218 1.00 1.00 N ATOM 97 CA HIS A 8 -6.622 -6.684 0.437 1.00 1.00 C ATOM 98 C HIS A 8 -5.201 -6.162 0.673 1.00 1.00 C ATOM 99 O HIS A 8 -4.246 -6.913 0.674 1.00 1.00 O ATOM 100 CB HIS A 8 -6.629 -7.592 -0.792 1.00 1.00 C ATOM 101 CG HIS A 8 -7.975 -8.247 -0.925 1.00 1.00 C ATOM 102 ND1 HIS A 8 -8.387 -8.855 -2.105 1.00 1.00 N ATOM 103 CD2 HIS A 8 -9.014 -8.398 -0.043 1.00 1.00 C ATOM 104 CE1 HIS A 8 -9.626 -9.337 -1.898 1.00 1.00 C ATOM 105 NE2 HIS A 8 -10.052 -9.084 -0.660 1.00 1.00 N ATOM 0 H HIS A 8 -7.654 -5.238 -0.753 1.00 1.00 H new ATOM 0 HA HIS A 8 -6.951 -7.249 1.309 1.00 1.00 H new ATOM 0 HB2 HIS A 8 -6.405 -7.012 -1.687 1.00 1.00 H new ATOM 0 HB3 HIS A 8 -5.851 -8.350 -0.701 1.00 1.00 H new ATOM 0 HD2 HIS A 8 -9.024 -8.039 0.975 1.00 1.00 H new ATOM 0 HE1 HIS A 8 -10.204 -9.864 -2.643 1.00 1.00 H new ATOM 0 HE2 HIS A 8 -10.951 -9.340 -0.252 1.00 1.00 H new ATOM 113 N CYS A 9 -5.058 -4.885 0.870 1.00 1.00 N ATOM 114 CA CYS A 9 -3.704 -4.309 1.106 1.00 1.00 C ATOM 115 C CYS A 9 -3.009 -5.072 2.231 1.00 1.00 C ATOM 116 O CYS A 9 -1.910 -5.568 2.075 1.00 1.00 O ATOM 117 CB CYS A 9 -3.860 -2.851 1.521 1.00 1.00 C ATOM 118 SG CYS A 9 -3.457 -1.783 0.120 1.00 1.00 S ATOM 0 H CYS A 9 -5.823 -4.210 0.878 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.109 -4.384 0.196 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -4.881 -2.663 1.854 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -3.204 -2.629 2.363 1.00 1.00 H new ATOM 123 N GLU A 10 -3.642 -5.165 3.364 1.00 1.00 N ATOM 124 CA GLU A 10 -3.027 -5.891 4.505 1.00 1.00 C ATOM 125 C GLU A 10 -2.810 -7.352 4.121 1.00 1.00 C ATOM 126 O GLU A 10 -1.813 -7.951 4.467 1.00 1.00 O ATOM 127 CB GLU A 10 -3.962 -5.805 5.709 1.00 1.00 C ATOM 128 CG GLU A 10 -3.956 -4.377 6.260 1.00 1.00 C ATOM 129 CD GLU A 10 -4.860 -4.302 7.490 1.00 1.00 C ATOM 130 OE1 GLU A 10 -5.579 -5.258 7.732 1.00 1.00 O ATOM 131 OE2 GLU A 10 -4.821 -3.289 8.170 1.00 1.00 O ATOM 0 H GLU A 10 -4.563 -4.768 3.549 1.00 1.00 H new ATOM 0 HA GLU A 10 -2.066 -5.443 4.756 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -4.973 -6.090 5.418 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -3.643 -6.505 6.481 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -2.940 -4.082 6.523 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -4.303 -3.680 5.497 1.00 1.00 H new ATOM 138 N MET A 11 -3.728 -7.931 3.403 1.00 1.00 N ATOM 139 CA MET A 11 -3.560 -9.351 2.998 1.00 1.00 C ATOM 140 C MET A 11 -2.321 -9.477 2.109 1.00 1.00 C ATOM 141 O MET A 11 -1.571 -10.428 2.190 1.00 1.00 O ATOM 142 CB MET A 11 -4.793 -9.802 2.208 1.00 1.00 C ATOM 143 CG MET A 11 -6.027 -9.782 3.111 1.00 1.00 C ATOM 144 SD MET A 11 -5.759 -10.871 4.533 1.00 1.00 S ATOM 145 CE MET A 11 -5.530 -12.410 3.607 1.00 1.00 C ATOM 0 H MET A 11 -4.586 -7.483 3.080 1.00 1.00 H new ATOM 0 HA MET A 11 -3.444 -9.974 3.885 1.00 1.00 H new ATOM 0 HB2 MET A 11 -4.947 -9.145 1.352 1.00 1.00 H new ATOM 0 HB3 MET A 11 -4.636 -10.806 1.815 1.00 1.00 H new ATOM 0 HG2 MET A 11 -6.224 -8.765 3.451 1.00 1.00 H new ATOM 0 HG3 MET A 11 -6.904 -10.107 2.552 1.00 1.00 H new ATOM 0 HE1 MET A 11 -5.631 -13.260 4.282 1.00 1.00 H new ATOM 0 HE2 MET A 11 -6.284 -12.478 2.823 1.00 1.00 H new ATOM 0 HE3 MET A 11 -4.537 -12.420 3.158 1.00 1.00 H new ATOM 155 N TRP A 12 -2.105 -8.521 1.255 1.00 1.00 N ATOM 156 CA TRP A 12 -0.926 -8.581 0.350 1.00 1.00 C ATOM 157 C TRP A 12 0.365 -8.346 1.136 1.00 1.00 C ATOM 158 O TRP A 12 1.364 -9.004 0.913 1.00 1.00 O ATOM 159 CB TRP A 12 -1.073 -7.503 -0.727 1.00 1.00 C ATOM 160 CG TRP A 12 -2.331 -7.727 -1.503 1.00 1.00 C ATOM 161 CD1 TRP A 12 -3.032 -8.886 -1.552 1.00 1.00 C ATOM 162 CD2 TRP A 12 -3.050 -6.780 -2.343 1.00 1.00 C ATOM 163 NE1 TRP A 12 -4.131 -8.707 -2.375 1.00 1.00 N ATOM 164 CE2 TRP A 12 -4.187 -7.424 -2.882 1.00 1.00 C ATOM 165 CE3 TRP A 12 -2.828 -5.435 -2.684 1.00 1.00 C ATOM 166 CZ2 TRP A 12 -5.069 -6.760 -3.733 1.00 1.00 C ATOM 167 CZ3 TRP A 12 -3.714 -4.762 -3.540 1.00 1.00 C ATOM 168 CH2 TRP A 12 -4.833 -5.422 -4.061 1.00 1.00 C ATOM 0 H TRP A 12 -2.696 -7.697 1.143 1.00 1.00 H new ATOM 0 HA TRP A 12 -0.877 -9.568 -0.110 1.00 1.00 H new ATOM 0 HB2 TRP A 12 -1.091 -6.516 -0.265 1.00 1.00 H new ATOM 0 HB3 TRP A 12 -0.213 -7.526 -1.397 1.00 1.00 H new ATOM 0 HD1 TRP A 12 -2.776 -9.799 -1.034 1.00 1.00 H new ATOM 0 HE1 TRP A 12 -4.816 -9.434 -2.582 1.00 1.00 H new ATOM 0 HE3 TRP A 12 -1.970 -4.915 -2.285 1.00 1.00 H new ATOM 0 HZ2 TRP A 12 -5.928 -7.276 -4.136 1.00 1.00 H new ATOM 0 HZ3 TRP A 12 -3.531 -3.729 -3.798 1.00 1.00 H new ATOM 0 HH2 TRP A 12 -5.513 -4.898 -4.716 1.00 1.00 H new ATOM 179 N GLN A 13 0.361 -7.416 2.047 1.00 1.00 N ATOM 180 CA GLN A 13 1.593 -7.147 2.831 1.00 1.00 C ATOM 181 C GLN A 13 1.909 -8.349 3.716 1.00 1.00 C ATOM 182 O GLN A 13 3.055 -8.705 3.907 1.00 1.00 O ATOM 183 CB GLN A 13 1.382 -5.895 3.681 1.00 1.00 C ATOM 184 CG GLN A 13 0.785 -6.275 5.039 1.00 1.00 C ATOM 185 CD GLN A 13 1.906 -6.702 5.990 1.00 1.00 C ATOM 186 OE1 GLN A 13 1.734 -7.749 6.751 1.00 1.00 O flip ATOM 187 NE2 GLN A 13 2.947 -6.076 6.041 1.00 1.00 N flip ATOM 0 H GLN A 13 -0.442 -6.832 2.282 1.00 1.00 H new ATOM 0 HA GLN A 13 2.434 -6.982 2.158 1.00 1.00 H new ATOM 0 HB2 GLN A 13 2.331 -5.379 3.824 1.00 1.00 H new ATOM 0 HB3 GLN A 13 0.718 -5.203 3.164 1.00 1.00 H new ATOM 0 HG2 GLN A 13 0.241 -5.429 5.458 1.00 1.00 H new ATOM 0 HG3 GLN A 13 0.068 -7.087 4.918 1.00 1.00 H new ATOM 0 HE21 GLN A 13 3.080 -5.258 5.446 1.00 1.00 H new ATOM 0 HE22 GLN A 13 3.687 -6.369 6.679 1.00 1.00 H new ATOM 196 N GLN A 14 0.907 -8.994 4.246 1.00 1.00 N ATOM 197 CA GLN A 14 1.174 -10.178 5.101 1.00 1.00 C ATOM 198 C GLN A 14 1.735 -11.288 4.217 1.00 1.00 C ATOM 199 O GLN A 14 2.552 -12.081 4.640 1.00 1.00 O ATOM 200 CB GLN A 14 -0.116 -10.617 5.801 1.00 1.00 C ATOM 201 CG GLN A 14 -0.873 -11.625 4.940 1.00 1.00 C ATOM 202 CD GLN A 14 -2.342 -11.655 5.373 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.049 -12.602 5.097 1.00 1.00 O ATOM 204 NE2 GLN A 14 -2.835 -10.648 6.047 1.00 1.00 N ATOM 0 H GLN A 14 -0.077 -8.753 4.124 1.00 1.00 H new ATOM 0 HA GLN A 14 1.901 -9.937 5.877 1.00 1.00 H new ATOM 0 HB2 GLN A 14 0.121 -11.061 6.768 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.746 -9.749 5.994 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.797 -11.352 3.888 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -0.430 -12.616 5.045 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -2.242 -9.851 6.280 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.812 -10.660 6.340 1.00 1.00 H new ATOM 213 N LEU A 15 1.330 -11.329 2.975 1.00 1.00 N ATOM 214 CA LEU A 15 1.874 -12.364 2.056 1.00 1.00 C ATOM 215 C LEU A 15 3.263 -11.922 1.577 1.00 1.00 C ATOM 216 O LEU A 15 3.975 -12.669 0.933 1.00 1.00 O ATOM 217 CB LEU A 15 0.943 -12.522 0.854 1.00 1.00 C ATOM 218 CG LEU A 15 -0.374 -13.157 1.303 1.00 1.00 C ATOM 219 CD1 LEU A 15 -1.324 -13.253 0.110 1.00 1.00 C ATOM 220 CD2 LEU A 15 -0.099 -14.561 1.848 1.00 1.00 C ATOM 0 H LEU A 15 0.649 -10.692 2.561 1.00 1.00 H new ATOM 0 HA LEU A 15 1.949 -13.319 2.577 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.753 -11.550 0.399 1.00 1.00 H new ATOM 0 HB3 LEU A 15 1.417 -13.143 0.094 1.00 1.00 H new ATOM 0 HG LEU A 15 -0.828 -12.545 2.082 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -2.263 -13.705 0.428 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -1.517 -12.255 -0.283 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -0.871 -13.868 -0.668 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -1.036 -15.017 2.169 1.00 1.00 H new ATOM 0 HD22 LEU A 15 0.353 -15.172 1.067 1.00 1.00 H new ATOM 0 HD23 LEU A 15 0.582 -14.495 2.697 1.00 1.00 H new ATOM 232 N GLY A 16 3.660 -10.720 1.907 1.00 1.00 N ATOM 233 CA GLY A 16 5.009 -10.237 1.492 1.00 1.00 C ATOM 234 C GLY A 16 4.934 -9.479 0.162 1.00 1.00 C ATOM 235 O GLY A 16 5.935 -9.259 -0.487 1.00 1.00 O ATOM 0 H GLY A 16 3.108 -10.053 2.446 1.00 1.00 H new ATOM 0 HA2 GLY A 16 5.420 -9.586 2.264 1.00 1.00 H new ATOM 0 HA3 GLY A 16 5.689 -11.084 1.395 1.00 1.00 H new ATOM 239 N HIS A 17 3.766 -9.076 -0.257 1.00 1.00 N ATOM 240 CA HIS A 17 3.665 -8.333 -1.546 1.00 1.00 C ATOM 241 C HIS A 17 4.547 -7.086 -1.488 1.00 1.00 C ATOM 242 O HIS A 17 5.039 -6.614 -2.492 1.00 1.00 O ATOM 243 CB HIS A 17 2.217 -7.922 -1.794 1.00 1.00 C ATOM 244 CG HIS A 17 1.410 -9.136 -2.161 1.00 1.00 C ATOM 245 ND1 HIS A 17 0.353 -9.081 -3.060 1.00 1.00 N ATOM 246 CD2 HIS A 17 1.487 -10.447 -1.757 1.00 1.00 C ATOM 247 CE1 HIS A 17 -0.158 -10.320 -3.165 1.00 1.00 C ATOM 248 NE2 HIS A 17 0.497 -11.186 -2.391 1.00 1.00 N ATOM 0 H HIS A 17 2.884 -9.227 0.232 1.00 1.00 H new ATOM 0 HA HIS A 17 3.999 -8.978 -2.359 1.00 1.00 H new ATOM 0 HB2 HIS A 17 1.803 -7.452 -0.902 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.169 -7.184 -2.595 1.00 1.00 H new ATOM 0 HD2 HIS A 17 2.206 -10.842 -1.055 1.00 1.00 H new ATOM 0 HE1 HIS A 17 -0.994 -10.581 -3.797 1.00 1.00 H new ATOM 0 HE2 HIS A 17 0.310 -12.183 -2.286 1.00 1.00 H new ATOM 256 N CYS A 18 4.762 -6.548 -0.319 1.00 1.00 N ATOM 257 CA CYS A 18 5.630 -5.345 -0.213 1.00 1.00 C ATOM 258 C CYS A 18 7.077 -5.799 -0.351 1.00 1.00 C ATOM 259 O CYS A 18 7.885 -5.177 -1.015 1.00 1.00 O ATOM 260 CB CYS A 18 5.431 -4.693 1.156 1.00 1.00 C ATOM 261 SG CYS A 18 4.122 -3.451 1.054 1.00 1.00 S ATOM 0 H CYS A 18 4.376 -6.888 0.562 1.00 1.00 H new ATOM 0 HA CYS A 18 5.379 -4.623 -0.990 1.00 1.00 H new ATOM 0 HB2 CYS A 18 5.171 -5.450 1.896 1.00 1.00 H new ATOM 0 HB3 CYS A 18 6.360 -4.230 1.488 1.00 1.00 H new ATOM 266 N GLN A 19 7.400 -6.902 0.260 1.00 1.00 N ATOM 267 CA GLN A 19 8.777 -7.441 0.166 1.00 1.00 C ATOM 268 C GLN A 19 9.001 -7.974 -1.249 1.00 1.00 C ATOM 269 O GLN A 19 10.094 -7.933 -1.782 1.00 1.00 O ATOM 270 CB GLN A 19 8.941 -8.579 1.175 1.00 1.00 C ATOM 271 CG GLN A 19 10.409 -8.999 1.243 1.00 1.00 C ATOM 272 CD GLN A 19 10.572 -10.144 2.245 1.00 1.00 C ATOM 273 OE1 GLN A 19 9.648 -10.474 2.963 1.00 1.00 O ATOM 274 NE2 GLN A 19 11.715 -10.768 2.323 1.00 1.00 N ATOM 0 H GLN A 19 6.759 -7.457 0.827 1.00 1.00 H new ATOM 0 HA GLN A 19 9.503 -6.658 0.384 1.00 1.00 H new ATOM 0 HB2 GLN A 19 8.599 -8.258 2.159 1.00 1.00 H new ATOM 0 HB3 GLN A 19 8.323 -9.428 0.884 1.00 1.00 H new ATOM 0 HG2 GLN A 19 10.753 -9.313 0.258 1.00 1.00 H new ATOM 0 HG3 GLN A 19 11.026 -8.152 1.541 1.00 1.00 H new ATOM 0 HE21 GLN A 19 12.490 -10.491 1.720 1.00 1.00 H new ATOM 0 HE22 GLN A 19 11.834 -11.533 2.987 1.00 1.00 H new ATOM 283 N TYR A 20 7.966 -8.493 -1.853 1.00 1.00 N ATOM 284 CA TYR A 20 8.099 -9.059 -3.226 1.00 1.00 C ATOM 285 C TYR A 20 7.605 -8.055 -4.274 1.00 1.00 C ATOM 286 O TYR A 20 8.199 -7.912 -5.325 1.00 1.00 O ATOM 287 CB TYR A 20 7.258 -10.334 -3.318 1.00 1.00 C ATOM 288 CG TYR A 20 7.722 -11.317 -2.267 1.00 1.00 C ATOM 289 CD1 TYR A 20 9.034 -11.806 -2.295 1.00 1.00 C ATOM 290 CD2 TYR A 20 6.841 -11.735 -1.261 1.00 1.00 C ATOM 291 CE1 TYR A 20 9.464 -12.711 -1.318 1.00 1.00 C ATOM 292 CE2 TYR A 20 7.272 -12.641 -0.285 1.00 1.00 C ATOM 293 CZ TYR A 20 8.583 -13.129 -0.313 1.00 1.00 C ATOM 294 OH TYR A 20 9.005 -14.021 0.648 1.00 1.00 O ATOM 0 H TYR A 20 7.030 -8.549 -1.452 1.00 1.00 H new ATOM 0 HA TYR A 20 9.149 -9.279 -3.420 1.00 1.00 H new ATOM 0 HB2 TYR A 20 6.204 -10.099 -3.172 1.00 1.00 H new ATOM 0 HB3 TYR A 20 7.352 -10.774 -4.311 1.00 1.00 H new ATOM 0 HD1 TYR A 20 9.714 -11.485 -3.070 1.00 1.00 H new ATOM 0 HD2 TYR A 20 5.829 -11.358 -1.239 1.00 1.00 H new ATOM 0 HE1 TYR A 20 10.476 -13.087 -1.339 1.00 1.00 H new ATOM 0 HE2 TYR A 20 6.592 -12.963 0.490 1.00 1.00 H new ATOM 0 HH TYR A 20 8.270 -14.204 1.270 1.00 1.00 H new ATOM 304 N SER A 21 6.523 -7.368 -4.012 1.00 1.00 N ATOM 305 CA SER A 21 6.004 -6.392 -5.018 1.00 1.00 C ATOM 306 C SER A 21 5.761 -5.022 -4.370 1.00 1.00 C ATOM 307 O SER A 21 4.636 -4.569 -4.242 1.00 1.00 O ATOM 308 CB SER A 21 4.691 -6.924 -5.597 1.00 1.00 C ATOM 309 OG SER A 21 4.537 -6.443 -6.926 1.00 1.00 O ATOM 0 H SER A 21 5.979 -7.439 -3.152 1.00 1.00 H new ATOM 0 HA SER A 21 6.743 -6.273 -5.810 1.00 1.00 H new ATOM 0 HB2 SER A 21 4.692 -8.014 -5.590 1.00 1.00 H new ATOM 0 HB3 SER A 21 3.851 -6.602 -4.981 1.00 1.00 H new ATOM 0 HG SER A 21 3.698 -6.782 -7.302 1.00 1.00 H new ATOM 315 N PRO A 22 6.811 -4.346 -3.998 1.00 1.00 N ATOM 316 CA PRO A 22 6.715 -2.993 -3.389 1.00 1.00 C ATOM 317 C PRO A 22 6.348 -1.941 -4.435 1.00 1.00 C ATOM 318 O PRO A 22 5.833 -0.885 -4.125 1.00 1.00 O ATOM 319 CB PRO A 22 8.115 -2.731 -2.841 1.00 1.00 C ATOM 320 CG PRO A 22 9.030 -3.606 -3.635 1.00 1.00 C ATOM 321 CD PRO A 22 8.204 -4.800 -4.119 1.00 1.00 C ATOM 0 HA PRO A 22 5.942 -2.941 -2.623 1.00 1.00 H new ATOM 0 HB2 PRO A 22 8.387 -1.681 -2.948 1.00 1.00 H new ATOM 0 HB3 PRO A 22 8.170 -2.968 -1.779 1.00 1.00 H new ATOM 0 HG2 PRO A 22 9.448 -3.059 -4.480 1.00 1.00 H new ATOM 0 HG3 PRO A 22 9.869 -3.940 -3.025 1.00 1.00 H new ATOM 0 HD2 PRO A 22 8.449 -5.063 -5.148 1.00 1.00 H new ATOM 0 HD3 PRO A 22 8.389 -5.685 -3.511 1.00 1.00 H new ATOM 329 N LYS A 23 6.623 -2.233 -5.679 1.00 1.00 N ATOM 330 CA LYS A 23 6.314 -1.271 -6.771 1.00 1.00 C ATOM 331 C LYS A 23 4.815 -0.969 -6.811 1.00 1.00 C ATOM 332 O LYS A 23 4.410 0.136 -7.117 1.00 1.00 O ATOM 333 CB LYS A 23 6.742 -1.870 -8.111 1.00 1.00 C ATOM 334 CG LYS A 23 8.263 -2.055 -8.128 1.00 1.00 C ATOM 335 CD LYS A 23 8.702 -2.504 -9.523 1.00 1.00 C ATOM 336 CE LYS A 23 10.202 -2.810 -9.519 1.00 1.00 C ATOM 337 NZ LYS A 23 10.480 -3.941 -8.589 1.00 1.00 N ATOM 0 H LYS A 23 7.053 -3.106 -5.985 1.00 1.00 H new ATOM 0 HA LYS A 23 6.857 -0.344 -6.585 1.00 1.00 H new ATOM 0 HB2 LYS A 23 6.247 -2.828 -8.267 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.436 -1.216 -8.928 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.758 -1.121 -7.862 1.00 1.00 H new ATOM 0 HG3 LYS A 23 8.559 -2.796 -7.385 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.141 -3.389 -9.824 1.00 1.00 H new ATOM 0 HD3 LYS A 23 8.482 -1.724 -10.252 1.00 1.00 H new ATOM 0 HE2 LYS A 23 10.534 -3.064 -10.526 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.763 -1.927 -9.212 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.382 -4.389 -8.848 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.538 -3.583 -7.614 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 9.714 -4.641 -8.655 1.00 1.00 H new ATOM 351 N TYR A 24 3.980 -1.934 -6.520 1.00 1.00 N ATOM 352 CA TYR A 24 2.515 -1.664 -6.566 1.00 1.00 C ATOM 353 C TYR A 24 1.958 -1.548 -5.148 1.00 1.00 C ATOM 354 O TYR A 24 0.941 -0.924 -4.929 1.00 1.00 O ATOM 355 CB TYR A 24 1.816 -2.818 -7.287 1.00 1.00 C ATOM 356 CG TYR A 24 2.557 -3.136 -8.563 1.00 1.00 C ATOM 357 CD1 TYR A 24 3.677 -3.975 -8.530 1.00 1.00 C ATOM 358 CD2 TYR A 24 2.124 -2.596 -9.780 1.00 1.00 C ATOM 359 CE1 TYR A 24 4.364 -4.273 -9.713 1.00 1.00 C ATOM 360 CE2 TYR A 24 2.811 -2.894 -10.962 1.00 1.00 C ATOM 361 CZ TYR A 24 3.932 -3.734 -10.930 1.00 1.00 C ATOM 362 OH TYR A 24 4.609 -4.026 -12.096 1.00 1.00 O ATOM 0 H TYR A 24 4.246 -2.883 -6.257 1.00 1.00 H new ATOM 0 HA TYR A 24 2.339 -0.728 -7.097 1.00 1.00 H new ATOM 0 HB2 TYR A 24 1.784 -3.697 -6.643 1.00 1.00 H new ATOM 0 HB3 TYR A 24 0.784 -2.549 -7.511 1.00 1.00 H new ATOM 0 HD1 TYR A 24 4.011 -4.393 -7.592 1.00 1.00 H new ATOM 0 HD2 TYR A 24 1.259 -1.949 -9.806 1.00 1.00 H new ATOM 0 HE1 TYR A 24 5.229 -4.920 -9.686 1.00 1.00 H new ATOM 0 HE2 TYR A 24 2.477 -2.476 -11.900 1.00 1.00 H new ATOM 0 HH TYR A 24 4.176 -3.571 -12.848 1.00 1.00 H new ATOM 372 N MET A 25 2.618 -2.101 -4.168 1.00 1.00 N ATOM 373 CA MET A 25 2.090 -1.950 -2.783 1.00 1.00 C ATOM 374 C MET A 25 2.294 -0.500 -2.351 1.00 1.00 C ATOM 375 O MET A 25 1.419 0.127 -1.788 1.00 1.00 O ATOM 376 CB MET A 25 2.837 -2.878 -1.824 1.00 1.00 C ATOM 377 CG MET A 25 2.465 -4.337 -2.111 1.00 1.00 C ATOM 378 SD MET A 25 0.696 -4.591 -1.817 1.00 1.00 S ATOM 379 CE MET A 25 0.733 -4.535 -0.006 1.00 1.00 C ATOM 0 H MET A 25 3.480 -2.639 -4.261 1.00 1.00 H new ATOM 0 HA MET A 25 1.032 -2.212 -2.762 1.00 1.00 H new ATOM 0 HB2 MET A 25 3.913 -2.740 -1.935 1.00 1.00 H new ATOM 0 HB3 MET A 25 2.588 -2.626 -0.793 1.00 1.00 H new ATOM 0 HG2 MET A 25 2.711 -4.588 -3.143 1.00 1.00 H new ATOM 0 HG3 MET A 25 3.048 -5.002 -1.474 1.00 1.00 H new ATOM 0 HE1 MET A 25 -0.273 -4.691 0.383 1.00 1.00 H new ATOM 0 HE2 MET A 25 1.393 -5.317 0.369 1.00 1.00 H new ATOM 0 HE3 MET A 25 1.101 -3.562 0.320 1.00 1.00 H new ATOM 389 N GLY A 26 3.446 0.047 -2.629 1.00 1.00 N ATOM 390 CA GLY A 26 3.715 1.459 -2.255 1.00 1.00 C ATOM 391 C GLY A 26 2.719 2.367 -2.974 1.00 1.00 C ATOM 392 O GLY A 26 2.435 3.464 -2.536 1.00 1.00 O ATOM 0 H GLY A 26 4.215 -0.429 -3.102 1.00 1.00 H new ATOM 0 HA2 GLY A 26 3.627 1.585 -1.176 1.00 1.00 H new ATOM 0 HA3 GLY A 26 4.735 1.732 -2.526 1.00 1.00 H new ATOM 396 N HIS A 27 2.194 1.919 -4.079 1.00 1.00 N ATOM 397 CA HIS A 27 1.222 2.751 -4.835 1.00 1.00 C ATOM 398 C HIS A 27 -0.198 2.445 -4.361 1.00 1.00 C ATOM 399 O HIS A 27 -1.121 3.191 -4.622 1.00 1.00 O ATOM 400 CB HIS A 27 1.338 2.445 -6.327 1.00 1.00 C ATOM 401 CG HIS A 27 0.453 3.387 -7.091 1.00 1.00 C ATOM 402 ND1 HIS A 27 -0.853 3.291 -7.501 1.00 1.00 N flip ATOM 403 CD2 HIS A 27 0.892 4.634 -7.513 1.00 1.00 C flip ATOM 404 CE1 HIS A 27 -1.218 4.456 -8.162 1.00 1.00 C flip ATOM 405 NE2 HIS A 27 -0.133 5.234 -8.144 1.00 1.00 N flip ATOM 0 H HIS A 27 2.398 1.009 -4.492 1.00 1.00 H new ATOM 0 HA HIS A 27 1.441 3.805 -4.662 1.00 1.00 H new ATOM 0 HB2 HIS A 27 2.372 2.552 -6.654 1.00 1.00 H new ATOM 0 HB3 HIS A 27 1.047 1.413 -6.523 1.00 1.00 H new ATOM 0 HD1 HIS A 27 -1.462 2.488 -7.344 1.00 1.00 H new ATOM 0 HD2 HIS A 27 1.878 5.048 -7.362 1.00 1.00 H new ATOM 0 HE1 HIS A 27 -2.179 4.685 -8.599 1.00 1.00 H new ATOM 413 N TYR A 28 -0.384 1.351 -3.674 1.00 1.00 N ATOM 414 CA TYR A 28 -1.749 1.004 -3.193 1.00 1.00 C ATOM 415 C TYR A 28 -1.749 0.929 -1.673 1.00 1.00 C ATOM 416 O TYR A 28 -2.637 1.436 -1.017 1.00 1.00 O ATOM 417 CB TYR A 28 -2.160 -0.346 -3.772 1.00 1.00 C ATOM 418 CG TYR A 28 -2.724 -0.149 -5.155 1.00 1.00 C ATOM 419 CD1 TYR A 28 -1.867 -0.090 -6.261 1.00 1.00 C ATOM 420 CD2 TYR A 28 -4.108 -0.036 -5.333 1.00 1.00 C ATOM 421 CE1 TYR A 28 -2.393 0.087 -7.543 1.00 1.00 C ATOM 422 CE2 TYR A 28 -4.634 0.138 -6.618 1.00 1.00 C ATOM 423 CZ TYR A 28 -3.778 0.198 -7.723 1.00 1.00 C ATOM 424 OH TYR A 28 -4.297 0.365 -8.989 1.00 1.00 O ATOM 0 H TYR A 28 0.348 0.685 -3.426 1.00 1.00 H new ATOM 0 HA TYR A 28 -2.455 1.769 -3.516 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -1.300 -1.014 -3.810 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -2.902 -0.819 -3.129 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -0.800 -0.181 -6.123 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -4.769 -0.083 -4.480 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -1.732 0.138 -8.395 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -5.701 0.226 -6.757 1.00 1.00 H new ATOM 0 HH TYR A 28 -5.274 0.423 -8.937 1.00 1.00 H new ATOM 434 N CYS A 29 -0.763 0.298 -1.102 1.00 1.00 N ATOM 435 CA CYS A 29 -0.719 0.199 0.378 1.00 1.00 C ATOM 436 C CYS A 29 0.461 1.006 0.910 1.00 1.00 C ATOM 437 O CYS A 29 1.603 0.658 0.705 1.00 1.00 O ATOM 438 CB CYS A 29 -0.552 -1.267 0.765 1.00 1.00 C ATOM 439 SG CYS A 29 -1.557 -2.291 -0.337 1.00 1.00 S ATOM 0 H CYS A 29 0.009 -0.151 -1.594 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.641 0.594 0.805 1.00 1.00 H new ATOM 0 HB2 CYS A 29 0.496 -1.557 0.695 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -0.856 -1.419 1.801 1.00 1.00 H new ATOM 444 N LYS A 30 0.189 2.079 1.596 1.00 1.00 N ATOM 445 CA LYS A 30 1.292 2.907 2.155 1.00 1.00 C ATOM 446 C LYS A 30 1.660 2.384 3.547 1.00 1.00 C ATOM 447 O LYS A 30 2.815 2.092 3.841 1.00 1.00 O ATOM 448 CB LYS A 30 0.836 4.365 2.241 1.00 1.00 C ATOM 449 CG LYS A 30 -0.158 4.671 1.110 1.00 1.00 C ATOM 450 CD LYS A 30 0.487 4.418 -0.258 1.00 1.00 C ATOM 451 CE LYS A 30 1.401 5.589 -0.627 1.00 1.00 C ATOM 452 NZ LYS A 30 0.618 6.853 -0.610 1.00 1.00 N ATOM 0 H LYS A 30 -0.752 2.419 1.794 1.00 1.00 H new ATOM 0 HA LYS A 30 2.168 2.847 1.509 1.00 1.00 H new ATOM 0 HB2 LYS A 30 0.369 4.552 3.208 1.00 1.00 H new ATOM 0 HB3 LYS A 30 1.697 5.029 2.169 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.046 4.048 1.220 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -0.486 5.708 1.177 1.00 1.00 H new ATOM 0 HD2 LYS A 30 1.060 3.491 -0.234 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -0.286 4.295 -1.017 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.230 5.653 0.077 1.00 1.00 H new ATOM 0 HE3 LYS A 30 1.833 5.430 -1.615 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.896 7.444 -1.419 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -0.397 6.634 -0.673 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 0.807 7.366 0.275 1.00 1.00 H new ATOM 466 N LYS A 31 0.681 2.264 4.410 1.00 1.00 N ATOM 467 CA LYS A 31 0.944 1.752 5.782 1.00 1.00 C ATOM 468 C LYS A 31 1.411 0.302 5.697 1.00 1.00 C ATOM 469 O LYS A 31 2.385 -0.090 6.312 1.00 1.00 O ATOM 470 CB LYS A 31 -0.347 1.811 6.596 1.00 1.00 C ATOM 471 CG LYS A 31 -0.619 3.259 7.003 1.00 1.00 C ATOM 472 CD LYS A 31 -2.122 3.483 7.189 1.00 1.00 C ATOM 473 CE LYS A 31 -2.480 3.412 8.674 1.00 1.00 C ATOM 474 NZ LYS A 31 -1.725 4.462 9.417 1.00 1.00 N ATOM 0 H LYS A 31 -0.292 2.501 4.218 1.00 1.00 H new ATOM 0 HA LYS A 31 1.712 2.361 6.259 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -1.179 1.423 6.009 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -0.262 1.182 7.482 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -0.092 3.489 7.929 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -0.235 3.937 6.241 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -2.407 4.454 6.784 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -2.682 2.730 6.635 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -3.552 3.556 8.808 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -2.239 2.426 9.071 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -2.313 4.830 10.192 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -0.854 4.051 9.809 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -1.481 5.238 8.769 1.00 1.00 H new ATOM 488 N ALA A 32 0.716 -0.496 4.939 1.00 1.00 N ATOM 489 CA ALA A 32 1.095 -1.928 4.807 1.00 1.00 C ATOM 490 C ALA A 32 2.521 -2.029 4.269 1.00 1.00 C ATOM 491 O ALA A 32 3.184 -3.036 4.428 1.00 1.00 O ATOM 492 CB ALA A 32 0.122 -2.618 3.852 1.00 1.00 C ATOM 0 H ALA A 32 -0.104 -0.216 4.401 1.00 1.00 H new ATOM 0 HA ALA A 32 1.049 -2.416 5.781 1.00 1.00 H new ATOM 0 HB1 ALA A 32 0.395 -3.668 3.751 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -0.891 -2.542 4.247 1.00 1.00 H new ATOM 0 HB3 ALA A 32 0.167 -2.136 2.875 1.00 1.00 H new ATOM 498 N CYS A 33 3.007 -0.990 3.644 1.00 1.00 N ATOM 499 CA CYS A 33 4.397 -1.020 3.112 1.00 1.00 C ATOM 500 C CYS A 33 5.272 -0.116 3.977 1.00 1.00 C ATOM 501 O CYS A 33 4.835 0.410 4.981 1.00 1.00 O ATOM 502 CB CYS A 33 4.409 -0.505 1.673 1.00 1.00 C ATOM 503 SG CYS A 33 5.107 -1.758 0.572 1.00 1.00 S ATOM 0 H CYS A 33 2.499 -0.121 3.479 1.00 1.00 H new ATOM 0 HA CYS A 33 4.777 -2.042 3.131 1.00 1.00 H new ATOM 0 HB2 CYS A 33 3.395 -0.257 1.359 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.995 0.412 1.611 1.00 1.00 H new ATOM 508 N GLY A 34 6.504 0.065 3.603 1.00 1.00 N ATOM 509 CA GLY A 34 7.403 0.931 4.412 1.00 1.00 C ATOM 510 C GLY A 34 7.111 2.405 4.124 1.00 1.00 C ATOM 511 O GLY A 34 7.977 3.248 4.260 1.00 1.00 O ATOM 0 H GLY A 34 6.929 -0.348 2.773 1.00 1.00 H new ATOM 0 HA2 GLY A 34 7.262 0.725 5.473 1.00 1.00 H new ATOM 0 HA3 GLY A 34 8.444 0.706 4.179 1.00 1.00 H new ATOM 515 N LEU A 35 5.906 2.743 3.734 1.00 1.00 N ATOM 516 CA LEU A 35 5.616 4.178 3.458 1.00 1.00 C ATOM 517 C LEU A 35 4.994 4.804 4.702 1.00 1.00 C ATOM 518 O LEU A 35 5.064 5.999 4.909 1.00 1.00 O ATOM 519 CB LEU A 35 4.633 4.299 2.294 1.00 1.00 C ATOM 520 CG LEU A 35 5.131 3.476 1.104 1.00 1.00 C ATOM 521 CD1 LEU A 35 4.368 3.884 -0.158 1.00 1.00 C ATOM 522 CD2 LEU A 35 6.627 3.717 0.890 1.00 1.00 C ATOM 0 H LEU A 35 5.127 2.099 3.598 1.00 1.00 H new ATOM 0 HA LEU A 35 6.543 4.690 3.199 1.00 1.00 H new ATOM 0 HB2 LEU A 35 3.647 3.950 2.601 1.00 1.00 H new ATOM 0 HB3 LEU A 35 4.525 5.344 2.005 1.00 1.00 H new ATOM 0 HG LEU A 35 4.962 2.419 1.309 1.00 1.00 H new ATOM 0 HD11 LEU A 35 4.724 3.297 -1.004 1.00 1.00 H new ATOM 0 HD12 LEU A 35 3.303 3.703 -0.014 1.00 1.00 H new ATOM 0 HD13 LEU A 35 4.533 4.943 -0.356 1.00 1.00 H new ATOM 0 HD21 LEU A 35 6.973 3.127 0.041 1.00 1.00 H new ATOM 0 HD22 LEU A 35 6.800 4.775 0.692 1.00 1.00 H new ATOM 0 HD23 LEU A 35 7.175 3.421 1.785 1.00 1.00 H new ATOM 534 N CYS A 36 4.386 4.006 5.535 1.00 1.00 N ATOM 535 CA CYS A 36 3.759 4.563 6.764 1.00 1.00 C ATOM 536 C CYS A 36 3.399 3.426 7.724 1.00 1.00 C ATOM 537 O CYS A 36 2.712 3.631 8.704 1.00 1.00 O ATOM 538 CB CYS A 36 2.496 5.326 6.371 1.00 1.00 C ATOM 539 SG CYS A 36 2.625 7.048 6.921 1.00 1.00 S ATOM 0 H CYS A 36 4.297 2.997 5.418 1.00 1.00 H new ATOM 0 HA CYS A 36 4.458 5.236 7.261 1.00 1.00 H new ATOM 0 HB2 CYS A 36 2.359 5.289 5.290 1.00 1.00 H new ATOM 0 HB3 CYS A 36 1.621 4.856 6.820 1.00 1.00 H new ATOM 0 HG CYS A 36 1.549 7.694 6.582 1.00 1.00 H new