USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 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 4 ASN : amide:sc= -0.281 K(o=0.92,f=-5.9!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ -155:sc= 1.2 (180deg=-0.923) USER MOD Set 2.1: A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 23 LYS NZ :NH3+ 178:sc= 1.99 (180deg=0.801) USER MOD Set 3.2: A 25 THR OG1 : rot 36:sc= 1.99 USER MOD Single : A 1 LEU N :NH3+ 146:sc= 0.109 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -123:sc= 0.0334 (180deg=0) USER MOD Single : A 5 GLN : amide:sc=-0.00543 X(o=-0.0054,f=-0.32) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 0.676 (180deg=-3.04!) USER MOD Single : A 19 ASN : amide:sc= -0.799 K(o=-0.8,f=-3.3!) USER MOD Single : A 22 TYR OH : rot 150:sc= 0 USER MOD Single : A 24 MET CE :methyl 178:sc= 0 (180deg=-0.00445) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.762 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 85:sc= 0.868 USER MOD Single : A 55 ASN :FLIP amide:sc= -0.19 F(o=-0.88,f=-0.19) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.609 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 ASN : amide:sc= -1.51 K(o=-1.5,f=-8.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.201 -3.814 -2.566 1.00 1.15 N ATOM 2 CA LEU A 1 -11.774 -4.076 -2.826 1.00 0.90 C ATOM 3 C LEU A 1 -11.143 -4.576 -1.530 1.00 0.83 C ATOM 4 O LEU A 1 -11.600 -4.179 -0.460 1.00 0.90 O ATOM 5 CB LEU A 1 -11.093 -2.789 -3.312 1.00 0.66 C ATOM 6 CG LEU A 1 -9.577 -2.886 -3.546 1.00 0.47 C ATOM 7 CD1 LEU A 1 -9.238 -3.734 -4.775 1.00 0.75 C ATOM 8 CD2 LEU A 1 -9.050 -1.462 -3.767 1.00 0.43 C ATOM 0 H1 LEU A 1 -13.515 -3.003 -3.137 1.00 1.15 H new ATOM 0 H2 LEU A 1 -13.760 -4.653 -2.820 1.00 1.15 H new ATOM 0 H3 LEU A 1 -13.337 -3.600 -1.557 1.00 1.15 H new ATOM 0 HA LEU A 1 -11.652 -4.830 -3.603 1.00 0.90 H new ATOM 0 HB2 LEU A 1 -11.567 -2.478 -4.243 1.00 0.66 H new ATOM 0 HB3 LEU A 1 -11.280 -2.002 -2.581 1.00 0.66 H new ATOM 0 HG LEU A 1 -9.118 -3.363 -2.680 1.00 0.47 H new ATOM 0 HD11 LEU A 1 -8.156 -3.775 -4.902 1.00 0.75 H new ATOM 0 HD12 LEU A 1 -9.626 -4.744 -4.639 1.00 0.75 H new ATOM 0 HD13 LEU A 1 -9.690 -3.288 -5.661 1.00 0.75 H new ATOM 0 HD21 LEU A 1 -7.974 -1.495 -3.937 1.00 0.43 H new ATOM 0 HD22 LEU A 1 -9.541 -1.023 -4.635 1.00 0.43 H new ATOM 0 HD23 LEU A 1 -9.260 -0.855 -2.886 1.00 0.43 H new ATOM 20 N LYS A 2 -10.133 -5.443 -1.623 1.00 0.77 N ATOM 21 CA LYS A 2 -9.346 -5.885 -0.488 1.00 0.70 C ATOM 22 C LYS A 2 -7.938 -6.196 -0.988 1.00 0.63 C ATOM 23 O LYS A 2 -7.770 -6.591 -2.146 1.00 0.87 O ATOM 24 CB LYS A 2 -9.992 -7.109 0.179 1.00 1.11 C ATOM 25 CG LYS A 2 -10.206 -8.276 -0.794 1.00 1.17 C ATOM 26 CD LYS A 2 -10.688 -9.508 -0.018 1.00 1.29 C ATOM 27 CE LYS A 2 -10.992 -10.674 -0.968 1.00 1.63 C ATOM 28 NZ LYS A 2 -11.401 -11.892 -0.235 1.00 2.36 N ATOM 0 H LYS A 2 -9.840 -5.860 -2.507 1.00 0.77 H new ATOM 0 HA LYS A 2 -9.300 -5.104 0.271 1.00 0.70 H new ATOM 0 HB2 LYS A 2 -9.362 -7.441 1.004 1.00 1.11 H new ATOM 0 HB3 LYS A 2 -10.952 -6.819 0.607 1.00 1.11 H new ATOM 0 HG2 LYS A 2 -10.939 -8.001 -1.552 1.00 1.17 H new ATOM 0 HG3 LYS A 2 -9.277 -8.503 -1.316 1.00 1.17 H new ATOM 0 HD2 LYS A 2 -9.927 -9.810 0.701 1.00 1.29 H new ATOM 0 HD3 LYS A 2 -11.582 -9.256 0.552 1.00 1.29 H new ATOM 0 HE2 LYS A 2 -11.784 -10.383 -1.658 1.00 1.63 H new ATOM 0 HE3 LYS A 2 -10.109 -10.892 -1.569 1.00 1.63 H new ATOM 0 HZ1 LYS A 2 -10.766 -12.677 -0.484 1.00 2.36 H new ATOM 0 HZ2 LYS A 2 -11.348 -11.715 0.789 1.00 2.36 H new ATOM 0 HZ3 LYS A 2 -12.377 -12.141 -0.493 1.00 2.36 H new ATOM 42 N CYS A 3 -6.946 -6.021 -0.117 1.00 0.64 N ATOM 43 CA CYS A 3 -5.543 -6.231 -0.429 1.00 0.94 C ATOM 44 C CYS A 3 -4.856 -6.730 0.831 1.00 0.67 C ATOM 45 O CYS A 3 -5.410 -6.613 1.928 1.00 0.63 O ATOM 46 CB CYS A 3 -4.913 -4.929 -0.934 1.00 1.36 C ATOM 47 SG CYS A 3 -5.321 -4.518 -2.648 1.00 2.23 S ATOM 0 H CYS A 3 -7.104 -5.723 0.845 1.00 0.64 H new ATOM 0 HA CYS A 3 -5.429 -6.970 -1.222 1.00 0.94 H new ATOM 0 HB2 CYS A 3 -5.235 -4.110 -0.290 1.00 1.36 H new ATOM 0 HB3 CYS A 3 -3.830 -5.003 -0.839 1.00 1.36 H new ATOM 52 N ASN A 4 -3.675 -7.323 0.664 1.00 0.94 N ATOM 53 CA ASN A 4 -2.905 -7.863 1.768 1.00 0.81 C ATOM 54 C ASN A 4 -2.378 -6.695 2.594 1.00 0.68 C ATOM 55 O ASN A 4 -2.302 -5.565 2.103 1.00 0.97 O ATOM 56 CB ASN A 4 -1.736 -8.737 1.280 1.00 1.12 C ATOM 57 CG ASN A 4 -2.110 -9.718 0.168 1.00 1.27 C ATOM 58 OD1 ASN A 4 -2.528 -10.846 0.423 1.00 1.86 O ATOM 59 ND2 ASN A 4 -1.962 -9.309 -1.085 1.00 1.18 N ATOM 0 H ASN A 4 -3.229 -7.440 -0.246 1.00 0.94 H new ATOM 0 HA ASN A 4 -3.550 -8.503 2.370 1.00 0.81 H new ATOM 0 HB2 ASN A 4 -0.936 -8.088 0.923 1.00 1.12 H new ATOM 0 HB3 ASN A 4 -1.338 -9.298 2.126 1.00 1.12 H new ATOM 0 HD21 ASN A 4 -2.196 -9.934 -1.856 1.00 1.18 H new ATOM 0 HD22 ASN A 4 -1.614 -8.370 -1.277 1.00 1.18 H new ATOM 66 N GLN A 5 -1.996 -6.964 3.843 1.00 0.75 N ATOM 67 CA GLN A 5 -1.268 -6.006 4.663 1.00 0.97 C ATOM 68 C GLN A 5 0.009 -6.667 5.165 1.00 1.06 C ATOM 69 O GLN A 5 0.079 -7.890 5.239 1.00 1.66 O ATOM 70 CB GLN A 5 -2.144 -5.496 5.811 1.00 1.65 C ATOM 71 CG GLN A 5 -3.441 -4.887 5.261 1.00 2.40 C ATOM 72 CD GLN A 5 -4.220 -4.115 6.318 1.00 3.30 C ATOM 73 OE1 GLN A 5 -4.146 -4.411 7.507 1.00 3.75 O ATOM 74 NE2 GLN A 5 -4.998 -3.123 5.896 1.00 4.40 N ATOM 0 H GLN A 5 -2.184 -7.851 4.310 1.00 0.75 H new ATOM 0 HA GLN A 5 -0.999 -5.132 4.069 1.00 0.97 H new ATOM 0 HB2 GLN A 5 -2.378 -6.316 6.490 1.00 1.65 H new ATOM 0 HB3 GLN A 5 -1.600 -4.749 6.389 1.00 1.65 H new ATOM 0 HG2 GLN A 5 -3.202 -4.221 4.432 1.00 2.40 H new ATOM 0 HG3 GLN A 5 -4.070 -5.682 4.860 1.00 2.40 H new ATOM 0 HE21 GLN A 5 -5.042 -2.897 4.902 1.00 4.40 H new ATOM 0 HE22 GLN A 5 -5.551 -2.588 6.566 1.00 4.40 H new ATOM 83 N LEU A 6 1.019 -5.855 5.488 1.00 1.17 N ATOM 84 CA LEU A 6 2.303 -6.310 6.012 1.00 1.35 C ATOM 85 C LEU A 6 2.842 -7.514 5.219 1.00 1.38 C ATOM 86 O LEU A 6 2.726 -7.522 3.991 1.00 1.80 O ATOM 87 CB LEU A 6 2.185 -6.559 7.527 1.00 1.94 C ATOM 88 CG LEU A 6 1.605 -5.366 8.304 1.00 1.82 C ATOM 89 CD1 LEU A 6 1.542 -5.731 9.791 1.00 2.63 C ATOM 90 CD2 LEU A 6 2.455 -4.103 8.121 1.00 1.69 C ATOM 0 H LEU A 6 0.962 -4.841 5.389 1.00 1.17 H new ATOM 0 HA LEU A 6 3.052 -5.529 5.877 1.00 1.35 H new ATOM 0 HB2 LEU A 6 1.555 -7.432 7.695 1.00 1.94 H new ATOM 0 HB3 LEU A 6 3.171 -6.796 7.926 1.00 1.94 H new ATOM 0 HG LEU A 6 0.608 -5.153 7.917 1.00 1.82 H new ATOM 0 HD11 LEU A 6 1.132 -4.893 10.354 1.00 2.63 H new ATOM 0 HD12 LEU A 6 0.904 -6.605 9.924 1.00 2.63 H new ATOM 0 HD13 LEU A 6 2.545 -5.956 10.153 1.00 2.63 H new ATOM 0 HD21 LEU A 6 2.013 -3.282 8.685 1.00 1.69 H new ATOM 0 HD22 LEU A 6 3.466 -4.289 8.483 1.00 1.69 H new ATOM 0 HD23 LEU A 6 2.491 -3.839 7.064 1.00 1.69 H new ATOM 102 N ILE A 7 3.436 -8.495 5.909 1.00 1.44 N ATOM 103 CA ILE A 7 4.046 -9.690 5.335 1.00 1.80 C ATOM 104 C ILE A 7 3.047 -10.803 4.986 1.00 1.96 C ATOM 105 O ILE A 7 3.067 -11.305 3.863 1.00 2.28 O ATOM 106 CB ILE A 7 5.252 -10.163 6.189 1.00 2.14 C ATOM 107 CG1 ILE A 7 6.519 -9.344 5.885 1.00 2.61 C ATOM 108 CG2 ILE A 7 5.539 -11.669 6.070 1.00 2.88 C ATOM 109 CD1 ILE A 7 7.262 -9.788 4.619 1.00 3.41 C ATOM 0 H ILE A 7 3.505 -8.472 6.926 1.00 1.44 H new ATOM 0 HA ILE A 7 4.442 -9.404 4.361 1.00 1.80 H new ATOM 0 HB ILE A 7 4.960 -9.984 7.224 1.00 2.14 H new ATOM 0 HG12 ILE A 7 6.244 -8.294 5.783 1.00 2.61 H new ATOM 0 HG13 ILE A 7 7.197 -9.415 6.735 1.00 2.61 H new ATOM 0 HG21 ILE A 7 6.395 -11.927 6.694 1.00 2.88 H new ATOM 0 HG22 ILE A 7 4.666 -12.233 6.400 1.00 2.88 H new ATOM 0 HG23 ILE A 7 5.760 -11.916 5.032 1.00 2.88 H new ATOM 0 HD11 ILE A 7 8.142 -9.162 4.475 1.00 3.41 H new ATOM 0 HD12 ILE A 7 7.570 -10.828 4.724 1.00 3.41 H new ATOM 0 HD13 ILE A 7 6.602 -9.690 3.757 1.00 3.41 H new ATOM 121 N PRO A 8 2.227 -11.248 5.945 1.00 1.94 N ATOM 122 CA PRO A 8 1.389 -12.417 5.792 1.00 2.22 C ATOM 123 C PRO A 8 0.269 -12.154 4.771 1.00 2.15 C ATOM 124 O PRO A 8 0.027 -11.009 4.395 1.00 2.07 O ATOM 125 CB PRO A 8 0.907 -12.771 7.207 1.00 2.41 C ATOM 126 CG PRO A 8 1.206 -11.552 8.086 1.00 2.20 C ATOM 127 CD PRO A 8 2.097 -10.641 7.242 1.00 1.86 C ATOM 0 HA PRO A 8 1.919 -13.274 5.376 1.00 2.22 H new ATOM 0 HB2 PRO A 8 -0.159 -12.998 7.208 1.00 2.41 H new ATOM 0 HB3 PRO A 8 1.422 -13.656 7.582 1.00 2.41 H new ATOM 0 HG2 PRO A 8 0.287 -11.042 8.374 1.00 2.20 H new ATOM 0 HG3 PRO A 8 1.709 -11.847 9.007 1.00 2.20 H new ATOM 0 HD2 PRO A 8 1.659 -9.646 7.158 1.00 1.86 H new ATOM 0 HD3 PRO A 8 3.074 -10.520 7.709 1.00 1.86 H new ATOM 135 N PRO A 9 -0.412 -13.206 4.287 1.00 2.30 N ATOM 136 CA PRO A 9 -1.348 -13.089 3.183 1.00 2.41 C ATOM 137 C PRO A 9 -2.673 -12.478 3.611 1.00 2.45 C ATOM 138 O PRO A 9 -3.458 -12.101 2.745 1.00 3.44 O ATOM 139 CB PRO A 9 -1.583 -14.508 2.662 1.00 2.63 C ATOM 140 CG PRO A 9 -1.197 -15.419 3.830 1.00 2.66 C ATOM 141 CD PRO A 9 -0.316 -14.577 4.756 1.00 2.51 C ATOM 0 HA PRO A 9 -0.934 -12.429 2.420 1.00 2.41 H new ATOM 0 HB2 PRO A 9 -2.623 -14.656 2.371 1.00 2.63 H new ATOM 0 HB3 PRO A 9 -0.974 -14.713 1.782 1.00 2.63 H new ATOM 0 HG2 PRO A 9 -2.083 -15.776 4.355 1.00 2.66 H new ATOM 0 HG3 PRO A 9 -0.660 -16.299 3.476 1.00 2.66 H new ATOM 0 HD2 PRO A 9 -0.653 -14.657 5.790 1.00 2.51 H new ATOM 0 HD3 PRO A 9 0.717 -14.924 4.729 1.00 2.51 H new ATOM 149 N PHE A 10 -2.960 -12.451 4.916 1.00 2.00 N ATOM 150 CA PHE A 10 -4.142 -11.819 5.476 1.00 1.90 C ATOM 151 C PHE A 10 -4.318 -10.377 4.978 1.00 1.43 C ATOM 152 O PHE A 10 -3.398 -9.750 4.451 1.00 2.89 O ATOM 153 CB PHE A 10 -4.116 -11.915 7.009 1.00 2.47 C ATOM 154 CG PHE A 10 -3.211 -10.941 7.749 1.00 1.92 C ATOM 155 CD1 PHE A 10 -2.108 -10.325 7.127 1.00 2.99 C ATOM 156 CD2 PHE A 10 -3.532 -10.598 9.077 1.00 2.29 C ATOM 157 CE1 PHE A 10 -1.391 -9.326 7.797 1.00 3.74 C ATOM 158 CE2 PHE A 10 -2.727 -9.692 9.789 1.00 2.84 C ATOM 159 CZ PHE A 10 -1.623 -9.094 9.159 1.00 3.35 C ATOM 0 H PHE A 10 -2.360 -12.879 5.621 1.00 2.00 H new ATOM 0 HA PHE A 10 -5.020 -12.360 5.123 1.00 1.90 H new ATOM 0 HB2 PHE A 10 -5.134 -11.775 7.374 1.00 2.47 H new ATOM 0 HB3 PHE A 10 -3.816 -12.927 7.280 1.00 2.47 H new ATOM 0 HD1 PHE A 10 -1.815 -10.624 6.131 1.00 2.99 H new ATOM 0 HD2 PHE A 10 -4.400 -11.033 9.550 1.00 2.29 H new ATOM 0 HE1 PHE A 10 -0.660 -8.735 7.265 1.00 3.74 H new ATOM 0 HE2 PHE A 10 -2.957 -9.456 10.818 1.00 2.84 H new ATOM 0 HZ PHE A 10 -0.956 -8.458 9.722 1.00 3.35 H new ATOM 169 N TRP A 11 -5.539 -9.866 5.106 1.00 0.92 N ATOM 170 CA TRP A 11 -5.993 -8.729 4.335 1.00 0.86 C ATOM 171 C TRP A 11 -7.111 -8.048 5.106 1.00 1.14 C ATOM 172 O TRP A 11 -7.693 -8.645 6.013 1.00 1.54 O ATOM 173 CB TRP A 11 -6.490 -9.239 2.975 1.00 1.06 C ATOM 174 CG TRP A 11 -7.289 -10.507 3.011 1.00 1.13 C ATOM 175 CD1 TRP A 11 -6.769 -11.747 2.905 1.00 1.27 C ATOM 176 CD2 TRP A 11 -8.718 -10.701 3.205 1.00 1.19 C ATOM 177 NE1 TRP A 11 -7.757 -12.696 2.978 1.00 1.40 N ATOM 178 CE2 TRP A 11 -8.994 -12.103 3.150 1.00 1.33 C ATOM 179 CE3 TRP A 11 -9.808 -9.835 3.430 1.00 1.32 C ATOM 180 CZ2 TRP A 11 -10.295 -12.613 3.276 1.00 1.50 C ATOM 181 CZ3 TRP A 11 -11.120 -10.335 3.521 1.00 1.46 C ATOM 182 CH2 TRP A 11 -11.364 -11.719 3.453 1.00 1.53 C ATOM 0 H TRP A 11 -6.238 -10.235 5.751 1.00 0.92 H new ATOM 0 HA TRP A 11 -5.191 -8.009 4.169 1.00 0.86 H new ATOM 0 HB2 TRP A 11 -7.099 -8.460 2.515 1.00 1.06 H new ATOM 0 HB3 TRP A 11 -5.627 -9.393 2.327 1.00 1.06 H new ATOM 0 HD1 TRP A 11 -5.718 -11.963 2.780 1.00 1.27 H new ATOM 0 HE1 TRP A 11 -7.600 -13.702 2.914 1.00 1.40 H new ATOM 0 HE3 TRP A 11 -9.633 -8.774 3.534 1.00 1.32 H new ATOM 0 HZ2 TRP A 11 -10.472 -13.678 3.237 1.00 1.50 H new ATOM 0 HZ3 TRP A 11 -11.947 -9.651 3.644 1.00 1.46 H new ATOM 0 HH2 TRP A 11 -12.373 -12.094 3.537 1.00 1.53 H new ATOM 192 N LYS A 12 -7.408 -6.804 4.735 1.00 1.18 N ATOM 193 CA LYS A 12 -8.539 -6.058 5.250 1.00 1.36 C ATOM 194 C LYS A 12 -9.295 -5.498 4.052 1.00 1.15 C ATOM 195 O LYS A 12 -8.687 -5.119 3.049 1.00 1.09 O ATOM 196 CB LYS A 12 -8.069 -4.945 6.198 1.00 1.69 C ATOM 197 CG LYS A 12 -7.282 -5.476 7.407 1.00 2.41 C ATOM 198 CD LYS A 12 -8.169 -6.244 8.397 1.00 3.19 C ATOM 199 CE LYS A 12 -7.335 -6.759 9.580 1.00 4.51 C ATOM 200 NZ LYS A 12 -8.153 -7.547 10.527 1.00 5.82 N ATOM 0 H LYS A 12 -6.855 -6.283 4.055 1.00 1.18 H new ATOM 0 HA LYS A 12 -9.196 -6.702 5.834 1.00 1.36 H new ATOM 0 HB2 LYS A 12 -7.444 -4.244 5.644 1.00 1.69 H new ATOM 0 HB3 LYS A 12 -8.936 -4.388 6.553 1.00 1.69 H new ATOM 0 HG2 LYS A 12 -6.483 -6.130 7.057 1.00 2.41 H new ATOM 0 HG3 LYS A 12 -6.807 -4.641 7.922 1.00 2.41 H new ATOM 0 HD2 LYS A 12 -8.965 -5.594 8.761 1.00 3.19 H new ATOM 0 HD3 LYS A 12 -8.648 -7.082 7.891 1.00 3.19 H new ATOM 0 HE2 LYS A 12 -6.517 -7.375 9.207 1.00 4.51 H new ATOM 0 HE3 LYS A 12 -6.886 -5.915 10.103 1.00 4.51 H new ATOM 0 HZ1 LYS A 12 -7.555 -7.877 11.311 1.00 5.82 H new ATOM 0 HZ2 LYS A 12 -8.919 -6.952 10.902 1.00 5.82 H new ATOM 0 HZ3 LYS A 12 -8.561 -8.367 10.034 1.00 5.82 H new ATOM 214 N THR A 13 -10.621 -5.495 4.150 1.00 1.10 N ATOM 215 CA THR A 13 -11.495 -4.978 3.119 1.00 0.88 C ATOM 216 C THR A 13 -11.459 -3.454 3.172 1.00 0.78 C ATOM 217 O THR A 13 -11.604 -2.866 4.242 1.00 1.05 O ATOM 218 CB THR A 13 -12.901 -5.550 3.336 1.00 1.03 C ATOM 219 OG1 THR A 13 -12.799 -6.960 3.438 1.00 1.20 O ATOM 220 CG2 THR A 13 -13.833 -5.198 2.176 1.00 0.97 C ATOM 0 H THR A 13 -11.119 -5.858 4.962 1.00 1.10 H new ATOM 0 HA THR A 13 -11.171 -5.279 2.123 1.00 0.88 H new ATOM 0 HB THR A 13 -13.318 -5.120 4.246 1.00 1.03 H new ATOM 0 HG1 THR A 13 -13.690 -7.343 3.579 1.00 1.20 H new ATOM 0 HG21 THR A 13 -14.821 -5.619 2.362 1.00 0.97 H new ATOM 0 HG22 THR A 13 -13.911 -4.114 2.088 1.00 0.97 H new ATOM 0 HG23 THR A 13 -13.432 -5.609 1.250 1.00 0.97 H new ATOM 228 N CYS A 14 -11.231 -2.814 2.027 1.00 0.57 N ATOM 229 CA CYS A 14 -11.074 -1.371 1.966 1.00 0.56 C ATOM 230 C CYS A 14 -12.427 -0.693 2.225 1.00 0.63 C ATOM 231 O CYS A 14 -13.427 -1.144 1.665 1.00 0.74 O ATOM 232 CB CYS A 14 -10.551 -0.971 0.588 1.00 0.60 C ATOM 233 SG CYS A 14 -8.953 -1.632 0.051 1.00 0.84 S ATOM 0 H CYS A 14 -11.151 -3.281 1.124 1.00 0.57 H new ATOM 0 HA CYS A 14 -10.362 -1.052 2.727 1.00 0.56 H new ATOM 0 HB2 CYS A 14 -11.298 -1.266 -0.149 1.00 0.60 H new ATOM 0 HB3 CYS A 14 -10.487 0.117 0.559 1.00 0.60 H new ATOM 238 N PRO A 15 -12.501 0.368 3.050 1.00 0.73 N ATOM 239 CA PRO A 15 -13.757 1.055 3.307 1.00 0.90 C ATOM 240 C PRO A 15 -14.194 1.888 2.094 1.00 0.84 C ATOM 241 O PRO A 15 -13.393 2.221 1.219 1.00 0.72 O ATOM 242 CB PRO A 15 -13.534 1.905 4.560 1.00 1.11 C ATOM 243 CG PRO A 15 -12.017 2.043 4.698 1.00 1.03 C ATOM 244 CD PRO A 15 -11.409 0.949 3.816 1.00 0.79 C ATOM 0 HA PRO A 15 -14.572 0.351 3.474 1.00 0.90 H new ATOM 0 HB2 PRO A 15 -14.009 2.881 4.461 1.00 1.11 H new ATOM 0 HB3 PRO A 15 -13.966 1.428 5.440 1.00 1.11 H new ATOM 0 HG2 PRO A 15 -11.685 3.031 4.378 1.00 1.03 H new ATOM 0 HG3 PRO A 15 -11.708 1.923 5.736 1.00 1.03 H new ATOM 0 HD2 PRO A 15 -10.651 1.365 3.153 1.00 0.79 H new ATOM 0 HD3 PRO A 15 -10.918 0.190 4.425 1.00 0.79 H new ATOM 252 N LYS A 16 -15.487 2.217 2.021 1.00 1.03 N ATOM 253 CA LYS A 16 -16.059 2.892 0.865 1.00 1.06 C ATOM 254 C LYS A 16 -15.373 4.240 0.633 1.00 1.11 C ATOM 255 O LYS A 16 -15.249 5.040 1.555 1.00 1.41 O ATOM 256 CB LYS A 16 -17.572 3.049 1.035 1.00 1.39 C ATOM 257 CG LYS A 16 -18.233 3.583 -0.247 1.00 1.53 C ATOM 258 CD LYS A 16 -19.758 3.687 -0.089 1.00 2.53 C ATOM 259 CE LYS A 16 -20.205 4.955 0.659 1.00 3.75 C ATOM 260 NZ LYS A 16 -20.166 6.162 -0.195 1.00 4.37 N ATOM 0 H LYS A 16 -16.160 2.021 2.762 1.00 1.03 H new ATOM 0 HA LYS A 16 -15.886 2.281 -0.021 1.00 1.06 H new ATOM 0 HB2 LYS A 16 -18.011 2.087 1.298 1.00 1.39 H new ATOM 0 HB3 LYS A 16 -17.777 3.729 1.862 1.00 1.39 H new ATOM 0 HG2 LYS A 16 -17.823 4.564 -0.489 1.00 1.53 H new ATOM 0 HG3 LYS A 16 -17.996 2.924 -1.082 1.00 1.53 H new ATOM 0 HD2 LYS A 16 -20.221 3.673 -1.076 1.00 2.53 H new ATOM 0 HD3 LYS A 16 -20.122 2.810 0.446 1.00 2.53 H new ATOM 0 HE2 LYS A 16 -21.218 4.813 1.035 1.00 3.75 H new ATOM 0 HE3 LYS A 16 -19.562 5.107 1.526 1.00 3.75 H new ATOM 0 HZ1 LYS A 16 -20.476 6.988 0.356 1.00 4.37 H new ATOM 0 HZ2 LYS A 16 -19.195 6.317 -0.533 1.00 4.37 H new ATOM 0 HZ3 LYS A 16 -20.800 6.032 -1.009 1.00 4.37 H new ATOM 274 N GLY A 17 -14.933 4.481 -0.604 1.00 1.10 N ATOM 275 CA GLY A 17 -14.243 5.696 -0.993 1.00 1.35 C ATOM 276 C GLY A 17 -12.726 5.568 -0.844 1.00 1.03 C ATOM 277 O GLY A 17 -11.991 6.251 -1.549 1.00 1.48 O ATOM 0 H GLY A 17 -15.052 3.820 -1.372 1.00 1.10 H new ATOM 0 HA2 GLY A 17 -14.486 5.935 -2.028 1.00 1.35 H new ATOM 0 HA3 GLY A 17 -14.598 6.526 -0.382 1.00 1.35 H new ATOM 281 N LYS A 18 -12.250 4.671 0.026 1.00 0.60 N ATOM 282 CA LYS A 18 -10.840 4.555 0.365 1.00 0.52 C ATOM 283 C LYS A 18 -10.287 3.256 -0.217 1.00 0.66 C ATOM 284 O LYS A 18 -9.832 2.391 0.527 1.00 1.24 O ATOM 285 CB LYS A 18 -10.720 4.631 1.894 1.00 0.90 C ATOM 286 CG LYS A 18 -9.269 4.827 2.339 1.00 1.02 C ATOM 287 CD LYS A 18 -9.132 4.868 3.869 1.00 0.89 C ATOM 288 CE LYS A 18 -8.455 6.168 4.322 1.00 1.63 C ATOM 289 NZ LYS A 18 -9.328 7.343 4.129 1.00 3.18 N ATOM 0 H LYS A 18 -12.844 4.002 0.516 1.00 0.60 H new ATOM 0 HA LYS A 18 -10.247 5.364 -0.063 1.00 0.52 H new ATOM 0 HB2 LYS A 18 -11.329 5.455 2.266 1.00 0.90 H new ATOM 0 HB3 LYS A 18 -11.116 3.717 2.336 1.00 0.90 H new ATOM 0 HG2 LYS A 18 -8.657 4.017 1.943 1.00 1.02 H new ATOM 0 HG3 LYS A 18 -8.883 5.755 1.916 1.00 1.02 H new ATOM 0 HD2 LYS A 18 -10.117 4.786 4.329 1.00 0.89 H new ATOM 0 HD3 LYS A 18 -8.549 4.012 4.209 1.00 0.89 H new ATOM 0 HE2 LYS A 18 -8.183 6.087 5.374 1.00 1.63 H new ATOM 0 HE3 LYS A 18 -7.530 6.308 3.764 1.00 1.63 H new ATOM 0 HZ1 LYS A 18 -8.743 8.193 3.999 1.00 3.18 H new ATOM 0 HZ2 LYS A 18 -9.922 7.200 3.288 1.00 3.18 H new ATOM 0 HZ3 LYS A 18 -9.935 7.466 4.965 1.00 3.18 H new ATOM 303 N ASN A 19 -10.359 3.100 -1.544 1.00 0.47 N ATOM 304 CA ASN A 19 -10.070 1.834 -2.219 1.00 0.53 C ATOM 305 C ASN A 19 -8.891 1.987 -3.174 1.00 0.47 C ATOM 306 O ASN A 19 -8.958 1.508 -4.304 1.00 0.57 O ATOM 307 CB ASN A 19 -11.304 1.272 -2.955 1.00 0.68 C ATOM 308 CG ASN A 19 -12.485 0.979 -2.036 1.00 1.12 C ATOM 309 OD1 ASN A 19 -12.846 -0.176 -1.822 1.00 2.38 O ATOM 310 ND2 ASN A 19 -13.086 2.020 -1.472 1.00 1.67 N ATOM 0 H ASN A 19 -10.621 3.853 -2.181 1.00 0.47 H new ATOM 0 HA ASN A 19 -9.801 1.112 -1.448 1.00 0.53 H new ATOM 0 HB2 ASN A 19 -11.617 1.985 -3.718 1.00 0.68 H new ATOM 0 HB3 ASN A 19 -11.021 0.355 -3.472 1.00 0.68 H new ATOM 0 HD21 ASN A 19 -13.873 1.874 -0.839 1.00 1.67 H new ATOM 0 HD22 ASN A 19 -12.761 2.966 -1.671 1.00 1.67 H new ATOM 317 N LEU A 20 -7.801 2.612 -2.724 1.00 0.40 N ATOM 318 CA LEU A 20 -6.528 2.507 -3.422 1.00 0.40 C ATOM 319 C LEU A 20 -5.589 1.624 -2.645 1.00 0.59 C ATOM 320 O LEU A 20 -5.327 1.926 -1.491 1.00 1.26 O ATOM 321 CB LEU A 20 -5.878 3.874 -3.621 1.00 0.47 C ATOM 322 CG LEU A 20 -6.474 4.574 -4.845 1.00 0.40 C ATOM 323 CD1 LEU A 20 -5.689 5.850 -5.136 1.00 0.57 C ATOM 324 CD2 LEU A 20 -6.423 3.678 -6.074 1.00 0.37 C ATOM 0 H LEU A 20 -7.779 3.191 -1.885 1.00 0.40 H new ATOM 0 HA LEU A 20 -6.726 2.075 -4.403 1.00 0.40 H new ATOM 0 HB2 LEU A 20 -6.029 4.488 -2.733 1.00 0.47 H new ATOM 0 HB3 LEU A 20 -4.802 3.757 -3.749 1.00 0.47 H new ATOM 0 HG LEU A 20 -7.516 4.807 -4.624 1.00 0.40 H new ATOM 0 HD11 LEU A 20 -6.114 6.348 -6.008 1.00 0.57 H new ATOM 0 HD12 LEU A 20 -5.745 6.516 -4.275 1.00 0.57 H new ATOM 0 HD13 LEU A 20 -4.647 5.599 -5.334 1.00 0.57 H new ATOM 0 HD21 LEU A 20 -6.854 4.204 -6.926 1.00 0.37 H new ATOM 0 HD22 LEU A 20 -5.387 3.419 -6.293 1.00 0.37 H new ATOM 0 HD23 LEU A 20 -6.992 2.768 -5.884 1.00 0.37 H new ATOM 336 N CYS A 21 -5.046 0.578 -3.267 1.00 0.33 N ATOM 337 CA CYS A 21 -4.021 -0.206 -2.606 1.00 0.39 C ATOM 338 C CYS A 21 -2.688 0.486 -2.908 1.00 0.42 C ATOM 339 O CYS A 21 -2.306 0.624 -4.067 1.00 0.48 O ATOM 340 CB CYS A 21 -4.089 -1.685 -2.996 1.00 0.55 C ATOM 341 SG CYS A 21 -5.659 -2.470 -2.556 1.00 0.64 S ATOM 0 H CYS A 21 -5.295 0.265 -4.205 1.00 0.33 H new ATOM 0 HA CYS A 21 -4.162 -0.237 -1.526 1.00 0.39 H new ATOM 0 HB2 CYS A 21 -3.933 -1.778 -4.071 1.00 0.55 H new ATOM 0 HB3 CYS A 21 -3.274 -2.220 -2.508 1.00 0.55 H new ATOM 346 N TYR A 22 -2.030 0.981 -1.861 1.00 0.45 N ATOM 347 CA TYR A 22 -0.661 1.494 -1.828 1.00 0.42 C ATOM 348 C TYR A 22 0.305 0.546 -1.109 1.00 0.47 C ATOM 349 O TYR A 22 -0.117 -0.313 -0.334 1.00 0.58 O ATOM 350 CB TYR A 22 -0.602 2.841 -1.090 1.00 0.38 C ATOM 351 CG TYR A 22 -0.542 2.743 0.433 1.00 0.43 C ATOM 352 CD1 TYR A 22 -1.771 2.625 1.121 1.00 1.53 C ATOM 353 CD2 TYR A 22 0.653 2.714 1.162 1.00 1.56 C ATOM 354 CE1 TYR A 22 -1.809 2.528 2.524 1.00 1.60 C ATOM 355 CE2 TYR A 22 0.616 2.602 2.564 1.00 1.56 C ATOM 356 CZ TYR A 22 -0.609 2.512 3.248 1.00 0.63 C ATOM 357 OH TYR A 22 -0.624 2.394 4.607 1.00 0.74 O ATOM 0 H TYR A 22 -2.473 1.038 -0.944 1.00 0.45 H new ATOM 0 HA TYR A 22 -0.360 1.599 -2.870 1.00 0.42 H new ATOM 0 HB2 TYR A 22 0.273 3.390 -1.438 1.00 0.38 H new ATOM 0 HB3 TYR A 22 -1.478 3.428 -1.367 1.00 0.38 H new ATOM 0 HD1 TYR A 22 -2.695 2.609 0.561 1.00 1.53 H new ATOM 0 HD2 TYR A 22 1.601 2.777 0.649 1.00 1.56 H new ATOM 0 HE1 TYR A 22 -2.756 2.466 3.039 1.00 1.60 H new ATOM 0 HE2 TYR A 22 1.541 2.585 3.122 1.00 1.56 H new ATOM 0 HH TYR A 22 0.189 1.935 4.904 1.00 0.74 H new ATOM 367 N LYS A 23 1.606 0.813 -1.286 1.00 0.42 N ATOM 368 CA LYS A 23 2.708 0.191 -0.558 1.00 0.50 C ATOM 369 C LYS A 23 3.771 1.246 -0.223 1.00 0.47 C ATOM 370 O LYS A 23 4.498 1.667 -1.132 1.00 0.63 O ATOM 371 CB LYS A 23 3.326 -0.880 -1.461 1.00 0.70 C ATOM 372 CG LYS A 23 4.594 -1.504 -0.853 1.00 1.15 C ATOM 373 CD LYS A 23 5.435 -2.202 -1.924 1.00 1.10 C ATOM 374 CE LYS A 23 5.825 -1.293 -3.104 1.00 2.57 C ATOM 375 NZ LYS A 23 6.165 0.090 -2.693 1.00 4.58 N ATOM 0 H LYS A 23 1.927 1.498 -1.970 1.00 0.42 H new ATOM 0 HA LYS A 23 2.344 -0.250 0.370 1.00 0.50 H new ATOM 0 HB2 LYS A 23 2.591 -1.664 -1.644 1.00 0.70 H new ATOM 0 HB3 LYS A 23 3.570 -0.439 -2.428 1.00 0.70 H new ATOM 0 HG2 LYS A 23 5.188 -0.729 -0.369 1.00 1.15 H new ATOM 0 HG3 LYS A 23 4.315 -2.221 -0.081 1.00 1.15 H new ATOM 0 HD2 LYS A 23 6.343 -2.591 -1.463 1.00 1.10 H new ATOM 0 HD3 LYS A 23 4.880 -3.059 -2.306 1.00 1.10 H new ATOM 0 HE2 LYS A 23 6.678 -1.730 -3.623 1.00 2.57 H new ATOM 0 HE3 LYS A 23 5.000 -1.260 -3.816 1.00 2.57 H new ATOM 0 HZ1 LYS A 23 6.451 0.640 -3.528 1.00 4.58 H new ATOM 0 HZ2 LYS A 23 5.335 0.535 -2.253 1.00 4.58 H new ATOM 0 HZ3 LYS A 23 6.949 0.066 -2.010 1.00 4.58 H new ATOM 389 N MET A 24 3.929 1.592 1.061 1.00 0.48 N ATOM 390 CA MET A 24 4.929 2.537 1.552 1.00 0.47 C ATOM 391 C MET A 24 6.230 1.786 1.853 1.00 0.50 C ATOM 392 O MET A 24 6.323 1.080 2.860 1.00 0.61 O ATOM 393 CB MET A 24 4.399 3.218 2.822 1.00 0.53 C ATOM 394 CG MET A 24 5.301 4.343 3.335 1.00 0.65 C ATOM 395 SD MET A 24 4.655 5.141 4.827 1.00 1.03 S ATOM 396 CE MET A 24 5.916 6.397 5.116 1.00 1.93 C ATOM 0 H MET A 24 3.346 1.209 1.805 1.00 0.48 H new ATOM 0 HA MET A 24 5.127 3.298 0.797 1.00 0.47 H new ATOM 0 HB2 MET A 24 3.407 3.622 2.621 1.00 0.53 H new ATOM 0 HB3 MET A 24 4.285 2.469 3.606 1.00 0.53 H new ATOM 0 HG2 MET A 24 6.292 3.940 3.545 1.00 0.65 H new ATOM 0 HG3 MET A 24 5.421 5.092 2.552 1.00 0.65 H new ATOM 0 HE1 MET A 24 5.640 6.996 5.984 1.00 1.93 H new ATOM 0 HE2 MET A 24 6.876 5.914 5.299 1.00 1.93 H new ATOM 0 HE3 MET A 24 5.995 7.041 4.240 1.00 1.93 H new ATOM 406 N THR A 25 7.233 1.944 0.990 1.00 0.55 N ATOM 407 CA THR A 25 8.563 1.385 1.159 1.00 0.60 C ATOM 408 C THR A 25 9.575 2.528 1.199 1.00 0.49 C ATOM 409 O THR A 25 9.222 3.671 0.929 1.00 0.51 O ATOM 410 CB THR A 25 8.836 0.439 -0.020 1.00 0.76 C ATOM 411 OG1 THR A 25 8.184 0.880 -1.198 1.00 0.98 O ATOM 412 CG2 THR A 25 8.346 -0.970 0.310 1.00 1.05 C ATOM 0 H THR A 25 7.134 2.482 0.129 1.00 0.55 H new ATOM 0 HA THR A 25 8.645 0.824 2.090 1.00 0.60 H new ATOM 0 HB THR A 25 9.913 0.433 -0.191 1.00 0.76 H new ATOM 0 HG1 THR A 25 8.196 1.859 -1.232 1.00 0.98 H new ATOM 0 HG21 THR A 25 8.545 -1.631 -0.533 1.00 1.05 H new ATOM 0 HG22 THR A 25 8.869 -1.340 1.192 1.00 1.05 H new ATOM 0 HG23 THR A 25 7.274 -0.946 0.507 1.00 1.05 H new ATOM 420 N MET A 26 10.838 2.231 1.503 1.00 0.58 N ATOM 421 CA MET A 26 11.932 3.180 1.355 1.00 0.57 C ATOM 422 C MET A 26 12.641 2.924 0.029 1.00 0.60 C ATOM 423 O MET A 26 12.723 1.781 -0.409 1.00 0.76 O ATOM 424 CB MET A 26 12.930 2.994 2.496 1.00 0.80 C ATOM 425 CG MET A 26 12.235 3.018 3.863 1.00 1.06 C ATOM 426 SD MET A 26 13.355 3.090 5.278 1.00 2.61 S ATOM 427 CE MET A 26 12.156 3.031 6.625 1.00 2.58 C ATOM 0 H MET A 26 11.128 1.321 1.860 1.00 0.58 H new ATOM 0 HA MET A 26 11.536 4.195 1.377 1.00 0.57 H new ATOM 0 HB2 MET A 26 13.455 2.047 2.370 1.00 0.80 H new ATOM 0 HB3 MET A 26 13.681 3.783 2.455 1.00 0.80 H new ATOM 0 HG2 MET A 26 11.568 3.879 3.901 1.00 1.06 H new ATOM 0 HG3 MET A 26 11.613 2.128 3.955 1.00 1.06 H new ATOM 0 HE1 MET A 26 12.680 3.067 7.580 1.00 2.58 H new ATOM 0 HE2 MET A 26 11.481 3.884 6.549 1.00 2.58 H new ATOM 0 HE3 MET A 26 11.581 2.107 6.560 1.00 2.58 H new ATOM 437 N ARG A 27 13.217 3.961 -0.584 1.00 0.81 N ATOM 438 CA ARG A 27 14.151 3.789 -1.680 1.00 1.05 C ATOM 439 C ARG A 27 15.494 3.236 -1.196 1.00 1.03 C ATOM 440 O ARG A 27 16.184 2.543 -1.936 1.00 1.18 O ATOM 441 CB ARG A 27 14.321 5.121 -2.404 1.00 1.38 C ATOM 442 CG ARG A 27 14.815 6.245 -1.490 1.00 1.67 C ATOM 443 CD ARG A 27 16.163 6.810 -1.955 1.00 2.13 C ATOM 444 NE ARG A 27 16.659 7.801 -0.990 1.00 3.23 N ATOM 445 CZ ARG A 27 17.938 8.171 -0.822 1.00 4.46 C ATOM 446 NH1 ARG A 27 18.854 7.804 -1.723 1.00 4.76 N ATOM 447 NH2 ARG A 27 18.292 8.902 0.240 1.00 5.77 N ATOM 0 H ARG A 27 13.045 4.934 -0.331 1.00 0.81 H new ATOM 0 HA ARG A 27 13.749 3.053 -2.377 1.00 1.05 H new ATOM 0 HB2 ARG A 27 15.026 4.993 -3.226 1.00 1.38 H new ATOM 0 HB3 ARG A 27 13.367 5.412 -2.844 1.00 1.38 H new ATOM 0 HG2 ARG A 27 14.075 7.045 -1.466 1.00 1.67 H new ATOM 0 HG3 ARG A 27 14.911 5.869 -0.471 1.00 1.67 H new ATOM 0 HD2 ARG A 27 16.887 6.002 -2.062 1.00 2.13 H new ATOM 0 HD3 ARG A 27 16.053 7.271 -2.937 1.00 2.13 H new ATOM 0 HE ARG A 27 15.966 8.250 -0.391 1.00 3.23 H new ATOM 0 HH11 ARG A 27 18.579 7.246 -2.532 1.00 4.76 H new ATOM 0 HH12 ARG A 27 19.828 8.081 -1.602 1.00 4.76 H new ATOM 0 HH21 ARG A 27 17.589 9.180 0.925 1.00 5.77 H new ATOM 0 HH22 ARG A 27 19.265 9.182 0.365 1.00 5.77 H new ATOM 461 N ALA A 28 15.865 3.565 0.044 1.00 0.96 N ATOM 462 CA ALA A 28 17.130 3.180 0.653 1.00 1.05 C ATOM 463 C ALA A 28 17.017 1.830 1.364 1.00 1.22 C ATOM 464 O ALA A 28 18.032 1.228 1.701 1.00 1.63 O ATOM 465 CB ALA A 28 17.545 4.274 1.640 1.00 1.01 C ATOM 0 H ALA A 28 15.275 4.121 0.664 1.00 0.96 H new ATOM 0 HA ALA A 28 17.886 3.071 -0.125 1.00 1.05 H new ATOM 0 HB1 ALA A 28 18.492 4.003 2.107 1.00 1.01 H new ATOM 0 HB2 ALA A 28 17.660 5.219 1.109 1.00 1.01 H new ATOM 0 HB3 ALA A 28 16.779 4.381 2.408 1.00 1.01 H new ATOM 471 N ALA A 29 15.787 1.367 1.609 1.00 1.12 N ATOM 472 CA ALA A 29 15.518 0.120 2.312 1.00 1.46 C ATOM 473 C ALA A 29 14.082 -0.374 2.079 1.00 1.32 C ATOM 474 O ALA A 29 13.281 -0.424 3.010 1.00 1.47 O ATOM 475 CB ALA A 29 15.828 0.291 3.807 1.00 1.80 C ATOM 0 H ALA A 29 14.942 1.859 1.318 1.00 1.12 H new ATOM 0 HA ALA A 29 16.173 -0.652 1.907 1.00 1.46 H new ATOM 0 HB1 ALA A 29 15.626 -0.644 4.330 1.00 1.80 H new ATOM 0 HB2 ALA A 29 16.877 0.557 3.933 1.00 1.80 H new ATOM 0 HB3 ALA A 29 15.201 1.081 4.221 1.00 1.80 H new ATOM 481 N PRO A 30 13.750 -0.803 0.852 1.00 1.20 N ATOM 482 CA PRO A 30 12.516 -1.507 0.533 1.00 1.20 C ATOM 483 C PRO A 30 12.516 -2.952 1.066 1.00 1.51 C ATOM 484 O PRO A 30 11.522 -3.660 0.917 1.00 2.20 O ATOM 485 CB PRO A 30 12.379 -1.418 -0.988 1.00 1.26 C ATOM 486 CG PRO A 30 13.810 -1.229 -1.500 1.00 1.44 C ATOM 487 CD PRO A 30 14.611 -0.708 -0.302 1.00 1.31 C ATOM 0 HA PRO A 30 11.653 -1.055 1.022 1.00 1.20 H new ATOM 0 HB2 PRO A 30 11.928 -2.322 -1.398 1.00 1.26 H new ATOM 0 HB3 PRO A 30 11.741 -0.583 -1.279 1.00 1.26 H new ATOM 0 HG2 PRO A 30 14.222 -2.169 -1.868 1.00 1.44 H new ATOM 0 HG3 PRO A 30 13.840 -0.522 -2.329 1.00 1.44 H new ATOM 0 HD2 PRO A 30 15.517 -1.297 -0.158 1.00 1.31 H new ATOM 0 HD3 PRO A 30 14.924 0.323 -0.466 1.00 1.31 H new ATOM 495 N MET A 31 13.551 -3.314 1.834 1.00 1.39 N ATOM 496 CA MET A 31 13.489 -4.344 2.856 1.00 1.73 C ATOM 497 C MET A 31 12.509 -3.986 3.988 1.00 2.13 C ATOM 498 O MET A 31 11.986 -4.898 4.623 1.00 2.82 O ATOM 499 CB MET A 31 14.906 -4.613 3.378 1.00 1.72 C ATOM 500 CG MET A 31 14.946 -5.835 4.307 1.00 2.16 C ATOM 501 SD MET A 31 14.783 -5.488 6.078 1.00 3.95 S ATOM 502 CE MET A 31 14.685 -7.177 6.712 1.00 4.25 C ATOM 0 H MET A 31 14.472 -2.884 1.753 1.00 1.39 H new ATOM 0 HA MET A 31 13.095 -5.258 2.412 1.00 1.73 H new ATOM 0 HB2 MET A 31 15.580 -4.773 2.536 1.00 1.72 H new ATOM 0 HB3 MET A 31 15.269 -3.736 3.914 1.00 1.72 H new ATOM 0 HG2 MET A 31 14.146 -6.516 4.015 1.00 2.16 H new ATOM 0 HG3 MET A 31 15.887 -6.360 4.144 1.00 2.16 H new ATOM 0 HE1 MET A 31 14.581 -7.153 7.797 1.00 4.25 H new ATOM 0 HE2 MET A 31 13.822 -7.680 6.276 1.00 4.25 H new ATOM 0 HE3 MET A 31 15.593 -7.719 6.446 1.00 4.25 H new ATOM 512 N VAL A 32 12.162 -2.708 4.188 1.00 1.95 N ATOM 513 CA VAL A 32 11.137 -2.294 5.144 1.00 2.45 C ATOM 514 C VAL A 32 9.922 -1.680 4.421 1.00 1.98 C ATOM 515 O VAL A 32 9.843 -0.459 4.274 1.00 1.75 O ATOM 516 CB VAL A 32 11.750 -1.346 6.192 1.00 3.07 C ATOM 517 CG1 VAL A 32 10.732 -1.047 7.304 1.00 3.68 C ATOM 518 CG2 VAL A 32 12.985 -1.994 6.833 1.00 3.54 C ATOM 0 H VAL A 32 12.590 -1.930 3.686 1.00 1.95 H new ATOM 0 HA VAL A 32 10.764 -3.170 5.675 1.00 2.45 H new ATOM 0 HB VAL A 32 12.030 -0.422 5.687 1.00 3.07 H new ATOM 0 HG11 VAL A 32 11.180 -0.376 8.037 1.00 3.68 H new ATOM 0 HG12 VAL A 32 9.849 -0.575 6.872 1.00 3.68 H new ATOM 0 HG13 VAL A 32 10.443 -1.977 7.793 1.00 3.68 H new ATOM 0 HG21 VAL A 32 13.410 -1.315 7.572 1.00 3.54 H new ATOM 0 HG22 VAL A 32 12.696 -2.925 7.320 1.00 3.54 H new ATOM 0 HG23 VAL A 32 13.728 -2.203 6.063 1.00 3.54 H new ATOM 528 N PRO A 33 8.940 -2.495 3.996 1.00 1.94 N ATOM 529 CA PRO A 33 7.604 -2.013 3.693 1.00 1.60 C ATOM 530 C PRO A 33 6.932 -1.637 5.015 1.00 1.44 C ATOM 531 O PRO A 33 6.496 -2.509 5.764 1.00 1.65 O ATOM 532 CB PRO A 33 6.890 -3.158 2.973 1.00 1.91 C ATOM 533 CG PRO A 33 7.673 -4.422 3.331 1.00 2.37 C ATOM 534 CD PRO A 33 9.013 -3.943 3.897 1.00 2.37 C ATOM 0 HA PRO A 33 7.589 -1.129 3.056 1.00 1.60 H new ATOM 0 HB2 PRO A 33 5.852 -3.236 3.295 1.00 1.91 H new ATOM 0 HB3 PRO A 33 6.878 -2.996 1.895 1.00 1.91 H new ATOM 0 HG2 PRO A 33 7.132 -5.022 4.063 1.00 2.37 H new ATOM 0 HG3 PRO A 33 7.823 -5.050 2.453 1.00 2.37 H new ATOM 0 HD2 PRO A 33 9.199 -4.387 4.875 1.00 2.37 H new ATOM 0 HD3 PRO A 33 9.835 -4.244 3.248 1.00 2.37 H new ATOM 542 N VAL A 34 6.899 -0.340 5.326 1.00 1.25 N ATOM 543 CA VAL A 34 6.613 0.138 6.674 1.00 1.33 C ATOM 544 C VAL A 34 5.109 0.313 6.906 1.00 1.19 C ATOM 545 O VAL A 34 4.643 0.225 8.042 1.00 1.45 O ATOM 546 CB VAL A 34 7.424 1.422 6.936 1.00 1.51 C ATOM 547 CG1 VAL A 34 6.770 2.663 6.321 1.00 1.87 C ATOM 548 CG2 VAL A 34 7.662 1.642 8.434 1.00 2.52 C ATOM 0 H VAL A 34 7.070 0.405 4.650 1.00 1.25 H new ATOM 0 HA VAL A 34 6.926 -0.610 7.402 1.00 1.33 H new ATOM 0 HB VAL A 34 8.387 1.276 6.446 1.00 1.51 H new ATOM 0 HG11 VAL A 34 7.381 3.540 6.535 1.00 1.87 H new ATOM 0 HG12 VAL A 34 6.686 2.533 5.242 1.00 1.87 H new ATOM 0 HG13 VAL A 34 5.777 2.800 6.748 1.00 1.87 H new ATOM 0 HG21 VAL A 34 8.237 2.556 8.581 1.00 2.52 H new ATOM 0 HG22 VAL A 34 6.704 1.730 8.946 1.00 2.52 H new ATOM 0 HG23 VAL A 34 8.215 0.796 8.843 1.00 2.52 H new ATOM 558 N LYS A 35 4.350 0.585 5.839 1.00 0.98 N ATOM 559 CA LYS A 35 2.912 0.796 5.884 1.00 1.02 C ATOM 560 C LYS A 35 2.305 0.259 4.586 1.00 1.22 C ATOM 561 O LYS A 35 2.875 0.430 3.506 1.00 2.45 O ATOM 562 CB LYS A 35 2.607 2.289 6.112 1.00 1.02 C ATOM 563 CG LYS A 35 1.651 2.548 7.282 1.00 1.43 C ATOM 564 CD LYS A 35 2.324 2.213 8.622 1.00 1.40 C ATOM 565 CE LYS A 35 1.522 2.776 9.803 1.00 1.93 C ATOM 566 NZ LYS A 35 2.156 2.451 11.098 1.00 2.65 N ATOM 0 H LYS A 35 4.736 0.665 4.898 1.00 0.98 H new ATOM 0 HA LYS A 35 2.462 0.257 6.718 1.00 1.02 H new ATOM 0 HB2 LYS A 35 3.542 2.819 6.294 1.00 1.02 H new ATOM 0 HB3 LYS A 35 2.176 2.706 5.202 1.00 1.02 H new ATOM 0 HG2 LYS A 35 1.339 3.592 7.278 1.00 1.43 H new ATOM 0 HG3 LYS A 35 0.751 1.946 7.162 1.00 1.43 H new ATOM 0 HD2 LYS A 35 2.417 1.132 8.725 1.00 1.40 H new ATOM 0 HD3 LYS A 35 3.334 2.623 8.637 1.00 1.40 H new ATOM 0 HE2 LYS A 35 1.435 3.858 9.701 1.00 1.93 H new ATOM 0 HE3 LYS A 35 0.510 2.372 9.782 1.00 1.93 H new ATOM 0 HZ1 LYS A 35 1.586 2.847 11.873 1.00 2.65 H new ATOM 0 HZ2 LYS A 35 2.216 1.418 11.206 1.00 2.65 H new ATOM 0 HZ3 LYS A 35 3.112 2.858 11.128 1.00 2.65 H new ATOM 580 N ARG A 36 1.178 -0.442 4.715 1.00 0.88 N ATOM 581 CA ARG A 36 0.579 -1.256 3.673 1.00 0.85 C ATOM 582 C ARG A 36 -0.903 -1.384 4.005 1.00 1.07 C ATOM 583 O ARG A 36 -1.242 -1.880 5.078 1.00 1.64 O ATOM 584 CB ARG A 36 1.250 -2.641 3.678 1.00 1.05 C ATOM 585 CG ARG A 36 2.369 -2.714 2.634 1.00 1.29 C ATOM 586 CD ARG A 36 3.206 -3.993 2.757 1.00 2.22 C ATOM 587 NE ARG A 36 2.434 -5.236 2.608 1.00 2.03 N ATOM 588 CZ ARG A 36 2.032 -5.794 1.460 1.00 2.27 C ATOM 589 NH1 ARG A 36 2.155 -5.171 0.292 1.00 3.29 N ATOM 590 NH2 ARG A 36 1.486 -7.007 1.469 1.00 2.75 N ATOM 0 H ARG A 36 0.642 -0.455 5.583 1.00 0.88 H new ATOM 0 HA ARG A 36 0.709 -0.811 2.686 1.00 0.85 H new ATOM 0 HB2 ARG A 36 1.657 -2.848 4.668 1.00 1.05 H new ATOM 0 HB3 ARG A 36 0.506 -3.410 3.473 1.00 1.05 H new ATOM 0 HG2 ARG A 36 1.934 -2.663 1.636 1.00 1.29 H new ATOM 0 HG3 ARG A 36 3.020 -1.846 2.743 1.00 1.29 H new ATOM 0 HD2 ARG A 36 3.991 -3.974 2.002 1.00 2.22 H new ATOM 0 HD3 ARG A 36 3.699 -3.999 3.729 1.00 2.22 H new ATOM 0 HE ARG A 36 2.179 -5.722 3.468 1.00 2.03 H new ATOM 0 HH11 ARG A 36 2.566 -4.238 0.252 1.00 3.29 H new ATOM 0 HH12 ARG A 36 1.838 -5.626 -0.564 1.00 3.29 H new ATOM 0 HH21 ARG A 36 1.375 -7.510 2.350 1.00 2.75 H new ATOM 0 HH22 ARG A 36 1.179 -7.434 0.595 1.00 2.75 H new ATOM 604 N GLY A 37 -1.776 -0.934 3.106 1.00 0.76 N ATOM 605 CA GLY A 37 -3.210 -0.988 3.302 1.00 0.87 C ATOM 606 C GLY A 37 -3.883 -0.220 2.173 1.00 0.60 C ATOM 607 O GLY A 37 -3.322 -0.120 1.081 1.00 0.58 O ATOM 0 H GLY A 37 -1.498 -0.520 2.216 1.00 0.76 H new ATOM 0 HA2 GLY A 37 -3.552 -2.023 3.312 1.00 0.87 H new ATOM 0 HA3 GLY A 37 -3.477 -0.555 4.266 1.00 0.87 H new ATOM 611 N CYS A 38 -5.071 0.325 2.448 1.00 0.49 N ATOM 612 CA CYS A 38 -5.865 1.040 1.457 1.00 0.38 C ATOM 613 C CYS A 38 -5.784 2.535 1.746 1.00 0.40 C ATOM 614 O CYS A 38 -5.593 2.913 2.902 1.00 0.51 O ATOM 615 CB CYS A 38 -7.325 0.573 1.478 1.00 0.32 C ATOM 616 SG CYS A 38 -7.612 -1.212 1.583 1.00 0.79 S ATOM 0 H CYS A 38 -5.507 0.280 3.369 1.00 0.49 H new ATOM 0 HA CYS A 38 -5.467 0.832 0.464 1.00 0.38 H new ATOM 0 HB2 CYS A 38 -7.821 1.047 2.325 1.00 0.32 H new ATOM 0 HB3 CYS A 38 -7.813 0.943 0.576 1.00 0.32 H new ATOM 621 N ILE A 39 -5.934 3.387 0.728 1.00 0.35 N ATOM 622 CA ILE A 39 -5.877 4.831 0.899 1.00 0.40 C ATOM 623 C ILE A 39 -6.924 5.473 -0.013 1.00 0.41 C ATOM 624 O ILE A 39 -7.554 4.778 -0.815 1.00 0.40 O ATOM 625 CB ILE A 39 -4.430 5.305 0.667 1.00 0.37 C ATOM 626 CG1 ILE A 39 -4.187 6.759 1.111 1.00 0.51 C ATOM 627 CG2 ILE A 39 -3.979 5.074 -0.777 1.00 0.24 C ATOM 628 CD1 ILE A 39 -2.698 7.110 1.171 1.00 0.59 C ATOM 0 H ILE A 39 -6.098 3.090 -0.234 1.00 0.35 H new ATOM 0 HA ILE A 39 -6.130 5.142 1.913 1.00 0.40 H new ATOM 0 HB ILE A 39 -3.808 4.684 1.312 1.00 0.37 H new ATOM 0 HG12 ILE A 39 -4.689 7.436 0.420 1.00 0.51 H new ATOM 0 HG13 ILE A 39 -4.634 6.916 2.093 1.00 0.51 H new ATOM 0 HG21 ILE A 39 -2.953 5.422 -0.898 1.00 0.24 H new ATOM 0 HG22 ILE A 39 -4.031 4.010 -1.009 1.00 0.24 H new ATOM 0 HG23 ILE A 39 -4.631 5.625 -1.454 1.00 0.24 H new ATOM 0 HD11 ILE A 39 -2.581 8.146 1.489 1.00 0.59 H new ATOM 0 HD12 ILE A 39 -2.198 6.453 1.883 1.00 0.59 H new ATOM 0 HD13 ILE A 39 -2.254 6.981 0.184 1.00 0.59 H new ATOM 640 N ASP A 40 -7.155 6.776 0.171 1.00 0.50 N ATOM 641 CA ASP A 40 -8.111 7.558 -0.597 1.00 0.55 C ATOM 642 C ASP A 40 -7.525 7.844 -1.974 1.00 0.47 C ATOM 643 O ASP A 40 -8.085 7.457 -2.998 1.00 0.50 O ATOM 644 CB ASP A 40 -8.426 8.870 0.143 1.00 0.70 C ATOM 645 CG ASP A 40 -8.909 8.623 1.557 1.00 2.16 C ATOM 646 OD1 ASP A 40 -10.000 8.038 1.736 1.00 3.12 O ATOM 647 OD2 ASP A 40 -8.137 8.901 2.500 1.00 3.27 O ATOM 0 H ASP A 40 -6.666 7.325 0.878 1.00 0.50 H new ATOM 0 HA ASP A 40 -9.040 7.000 -0.714 1.00 0.55 H new ATOM 0 HB2 ASP A 40 -7.533 9.495 0.169 1.00 0.70 H new ATOM 0 HB3 ASP A 40 -9.186 9.423 -0.408 1.00 0.70 H new ATOM 652 N VAL A 41 -6.390 8.545 -1.972 1.00 0.45 N ATOM 653 CA VAL A 41 -5.702 9.034 -3.153 1.00 0.46 C ATOM 654 C VAL A 41 -4.261 8.542 -3.110 1.00 0.38 C ATOM 655 O VAL A 41 -3.722 8.259 -2.044 1.00 0.37 O ATOM 656 CB VAL A 41 -5.795 10.568 -3.235 1.00 0.62 C ATOM 657 CG1 VAL A 41 -5.474 11.231 -1.888 1.00 0.69 C ATOM 658 CG2 VAL A 41 -4.897 11.135 -4.350 1.00 0.67 C ATOM 0 H VAL A 41 -5.910 8.794 -1.107 1.00 0.45 H new ATOM 0 HA VAL A 41 -6.174 8.648 -4.057 1.00 0.46 H new ATOM 0 HB VAL A 41 -6.829 10.806 -3.485 1.00 0.62 H new ATOM 0 HG11 VAL A 41 -5.551 12.314 -1.988 1.00 0.69 H new ATOM 0 HG12 VAL A 41 -6.182 10.885 -1.134 1.00 0.69 H new ATOM 0 HG13 VAL A 41 -4.462 10.965 -1.584 1.00 0.69 H new ATOM 0 HG21 VAL A 41 -4.991 12.221 -4.376 1.00 0.67 H new ATOM 0 HG22 VAL A 41 -3.859 10.865 -4.154 1.00 0.67 H new ATOM 0 HG23 VAL A 41 -5.205 10.721 -5.310 1.00 0.67 H new ATOM 668 N CYS A 42 -3.655 8.456 -4.293 1.00 0.41 N ATOM 669 CA CYS A 42 -2.274 8.068 -4.535 1.00 0.44 C ATOM 670 C CYS A 42 -1.311 8.773 -3.562 1.00 0.49 C ATOM 671 O CYS A 42 -1.126 9.984 -3.686 1.00 0.57 O ATOM 672 CB CYS A 42 -1.931 8.465 -5.982 1.00 0.57 C ATOM 673 SG CYS A 42 -0.696 7.493 -6.896 1.00 0.83 S ATOM 0 H CYS A 42 -4.149 8.669 -5.159 1.00 0.41 H new ATOM 0 HA CYS A 42 -2.164 6.995 -4.380 1.00 0.44 H new ATOM 0 HB2 CYS A 42 -2.857 8.444 -6.557 1.00 0.57 H new ATOM 0 HB3 CYS A 42 -1.589 9.500 -5.967 1.00 0.57 H new ATOM 678 N PRO A 43 -0.677 8.071 -2.609 1.00 0.50 N ATOM 679 CA PRO A 43 0.383 8.658 -1.807 1.00 0.57 C ATOM 680 C PRO A 43 1.602 8.901 -2.707 1.00 0.65 C ATOM 681 O PRO A 43 1.725 8.254 -3.749 1.00 0.75 O ATOM 682 CB PRO A 43 0.656 7.665 -0.681 1.00 0.63 C ATOM 683 CG PRO A 43 0.085 6.327 -1.162 1.00 0.61 C ATOM 684 CD PRO A 43 -0.895 6.676 -2.279 1.00 0.50 C ATOM 0 HA PRO A 43 0.120 9.624 -1.375 1.00 0.57 H new ATOM 0 HB2 PRO A 43 1.724 7.585 -0.480 1.00 0.63 H new ATOM 0 HB3 PRO A 43 0.180 7.984 0.246 1.00 0.63 H new ATOM 0 HG2 PRO A 43 0.876 5.671 -1.526 1.00 0.61 H new ATOM 0 HG3 PRO A 43 -0.417 5.801 -0.350 1.00 0.61 H new ATOM 0 HD2 PRO A 43 -0.729 6.042 -3.150 1.00 0.50 H new ATOM 0 HD3 PRO A 43 -1.923 6.511 -1.956 1.00 0.50 H new ATOM 692 N LYS A 44 2.465 9.871 -2.367 1.00 0.77 N ATOM 693 CA LYS A 44 3.432 10.395 -3.330 1.00 0.86 C ATOM 694 C LYS A 44 4.842 10.005 -2.902 1.00 0.79 C ATOM 695 O LYS A 44 5.243 10.264 -1.770 1.00 0.82 O ATOM 696 CB LYS A 44 3.278 11.919 -3.495 1.00 1.06 C ATOM 697 CG LYS A 44 2.549 12.324 -4.790 1.00 1.47 C ATOM 698 CD LYS A 44 1.088 11.822 -4.752 1.00 2.85 C ATOM 699 CE LYS A 44 0.180 12.402 -5.847 1.00 3.39 C ATOM 700 NZ LYS A 44 0.620 12.018 -7.204 1.00 4.05 N ATOM 0 H LYS A 44 2.510 10.301 -1.443 1.00 0.77 H new ATOM 0 HA LYS A 44 3.240 9.954 -4.308 1.00 0.86 H new ATOM 0 HB2 LYS A 44 2.731 12.316 -2.640 1.00 1.06 H new ATOM 0 HB3 LYS A 44 4.266 12.380 -3.484 1.00 1.06 H new ATOM 0 HG2 LYS A 44 2.567 13.408 -4.904 1.00 1.47 H new ATOM 0 HG3 LYS A 44 3.064 11.904 -5.654 1.00 1.47 H new ATOM 0 HD2 LYS A 44 1.089 10.735 -4.838 1.00 2.85 H new ATOM 0 HD3 LYS A 44 0.660 12.064 -3.779 1.00 2.85 H new ATOM 0 HE2 LYS A 44 -0.842 12.058 -5.688 1.00 3.39 H new ATOM 0 HE3 LYS A 44 0.166 13.489 -5.766 1.00 3.39 H new ATOM 0 HZ1 LYS A 44 -0.023 12.433 -7.908 1.00 4.05 H new ATOM 0 HZ2 LYS A 44 1.585 12.369 -7.368 1.00 4.05 H new ATOM 0 HZ3 LYS A 44 0.608 10.982 -7.293 1.00 4.05 H new ATOM 714 N SER A 45 5.589 9.384 -3.818 1.00 0.82 N ATOM 715 CA SER A 45 6.993 9.074 -3.607 1.00 0.78 C ATOM 716 C SER A 45 7.796 10.353 -3.378 1.00 0.80 C ATOM 717 O SER A 45 7.394 11.438 -3.797 1.00 0.87 O ATOM 718 CB SER A 45 7.526 8.291 -4.808 1.00 0.85 C ATOM 719 OG SER A 45 6.870 7.037 -4.854 1.00 1.31 O ATOM 0 H SER A 45 5.231 9.084 -4.725 1.00 0.82 H new ATOM 0 HA SER A 45 7.098 8.458 -2.714 1.00 0.78 H new ATOM 0 HB2 SER A 45 7.349 8.845 -5.730 1.00 0.85 H new ATOM 0 HB3 SER A 45 8.604 8.152 -4.721 1.00 0.85 H new ATOM 0 HG SER A 45 7.200 6.523 -5.620 1.00 1.31 H new ATOM 725 N SER A 46 8.940 10.214 -2.710 1.00 0.95 N ATOM 726 CA SER A 46 9.812 11.308 -2.340 1.00 0.98 C ATOM 727 C SER A 46 11.219 10.745 -2.132 1.00 0.83 C ATOM 728 O SER A 46 11.526 9.638 -2.571 1.00 0.82 O ATOM 729 CB SER A 46 9.275 11.965 -1.065 1.00 1.15 C ATOM 730 OG SER A 46 9.445 11.072 0.020 1.00 1.10 O ATOM 0 H SER A 46 9.289 9.305 -2.406 1.00 0.95 H new ATOM 0 HA SER A 46 9.849 12.069 -3.120 1.00 0.98 H new ATOM 0 HB2 SER A 46 9.804 12.898 -0.871 1.00 1.15 H new ATOM 0 HB3 SER A 46 8.221 12.215 -1.185 1.00 1.15 H new ATOM 0 HG SER A 46 9.105 11.486 0.841 1.00 1.10 H new ATOM 736 N LEU A 47 12.095 11.533 -1.505 1.00 0.90 N ATOM 737 CA LEU A 47 13.509 11.206 -1.452 1.00 1.00 C ATOM 738 C LEU A 47 13.651 10.116 -0.412 1.00 0.88 C ATOM 739 O LEU A 47 14.430 9.176 -0.536 1.00 1.01 O ATOM 740 CB LEU A 47 14.282 12.495 -1.126 1.00 1.27 C ATOM 741 CG LEU A 47 15.678 12.351 -0.502 1.00 1.48 C ATOM 742 CD1 LEU A 47 15.727 11.832 0.928 1.00 1.46 C ATOM 743 CD2 LEU A 47 16.592 11.541 -1.445 1.00 1.61 C ATOM 0 H LEU A 47 11.844 12.400 -1.029 1.00 0.90 H new ATOM 0 HA LEU A 47 13.919 10.833 -2.390 1.00 1.00 H new ATOM 0 HB2 LEU A 47 14.384 13.067 -2.048 1.00 1.27 H new ATOM 0 HB3 LEU A 47 13.671 13.090 -0.447 1.00 1.27 H new ATOM 0 HG LEU A 47 16.053 13.369 -0.399 1.00 1.48 H new ATOM 0 HD11 LEU A 47 16.764 11.774 1.259 1.00 1.46 H new ATOM 0 HD12 LEU A 47 15.176 12.510 1.580 1.00 1.46 H new ATOM 0 HD13 LEU A 47 15.276 10.841 0.971 1.00 1.46 H new ATOM 0 HD21 LEU A 47 17.581 11.442 -0.997 1.00 1.61 H new ATOM 0 HD22 LEU A 47 16.165 10.551 -1.604 1.00 1.61 H new ATOM 0 HD23 LEU A 47 16.677 12.057 -2.401 1.00 1.61 H new ATOM 755 N LEU A 48 12.920 10.319 0.676 1.00 0.89 N ATOM 756 CA LEU A 48 13.027 9.517 1.863 1.00 1.01 C ATOM 757 C LEU A 48 12.211 8.230 1.708 1.00 0.79 C ATOM 758 O LEU A 48 12.570 7.210 2.290 1.00 1.04 O ATOM 759 CB LEU A 48 12.654 10.385 3.075 1.00 1.35 C ATOM 760 CG LEU A 48 11.219 10.951 3.055 1.00 2.15 C ATOM 761 CD1 LEU A 48 10.584 10.744 4.432 1.00 2.57 C ATOM 762 CD2 LEU A 48 11.181 12.449 2.713 1.00 3.05 C ATOM 0 H LEU A 48 12.226 11.063 0.748 1.00 0.89 H new ATOM 0 HA LEU A 48 14.049 9.177 2.030 1.00 1.01 H new ATOM 0 HB2 LEU A 48 12.782 9.792 3.981 1.00 1.35 H new ATOM 0 HB3 LEU A 48 13.356 11.217 3.137 1.00 1.35 H new ATOM 0 HG LEU A 48 10.668 10.420 2.279 1.00 2.15 H new ATOM 0 HD11 LEU A 48 9.569 11.141 4.428 1.00 2.57 H new ATOM 0 HD12 LEU A 48 10.556 9.679 4.664 1.00 2.57 H new ATOM 0 HD13 LEU A 48 11.174 11.264 5.187 1.00 2.57 H new ATOM 0 HD21 LEU A 48 10.148 12.796 2.713 1.00 3.05 H new ATOM 0 HD22 LEU A 48 11.751 13.007 3.456 1.00 3.05 H new ATOM 0 HD23 LEU A 48 11.618 12.608 1.727 1.00 3.05 H new ATOM 774 N ILE A 49 11.130 8.264 0.914 1.00 0.62 N ATOM 775 CA ILE A 49 10.147 7.189 0.830 1.00 0.62 C ATOM 776 C ILE A 49 9.762 6.916 -0.623 1.00 0.71 C ATOM 777 O ILE A 49 9.596 7.853 -1.401 1.00 0.96 O ATOM 778 CB ILE A 49 8.926 7.569 1.684 1.00 0.86 C ATOM 779 CG1 ILE A 49 9.191 7.332 3.180 1.00 1.14 C ATOM 780 CG2 ILE A 49 7.632 6.874 1.243 1.00 1.22 C ATOM 781 CD1 ILE A 49 9.186 5.854 3.585 1.00 2.65 C ATOM 0 H ILE A 49 10.917 9.054 0.305 1.00 0.62 H new ATOM 0 HA ILE A 49 10.574 6.265 1.218 1.00 0.62 H new ATOM 0 HB ILE A 49 8.773 8.636 1.522 1.00 0.86 H new ATOM 0 HG12 ILE A 49 10.156 7.767 3.441 1.00 1.14 H new ATOM 0 HG13 ILE A 49 8.435 7.860 3.761 1.00 1.14 H new ATOM 0 HG21 ILE A 49 6.812 7.188 1.889 1.00 1.22 H new ATOM 0 HG22 ILE A 49 7.406 7.146 0.212 1.00 1.22 H new ATOM 0 HG23 ILE A 49 7.757 5.794 1.315 1.00 1.22 H new ATOM 0 HD11 ILE A 49 9.380 5.769 4.654 1.00 2.65 H new ATOM 0 HD12 ILE A 49 8.214 5.418 3.357 1.00 2.65 H new ATOM 0 HD13 ILE A 49 9.961 5.323 3.032 1.00 2.65 H new ATOM 793 N LYS A 50 9.576 5.636 -0.969 1.00 0.66 N ATOM 794 CA LYS A 50 9.150 5.198 -2.283 1.00 0.80 C ATOM 795 C LYS A 50 7.779 4.553 -2.124 1.00 0.78 C ATOM 796 O LYS A 50 7.642 3.511 -1.480 1.00 1.02 O ATOM 797 CB LYS A 50 10.205 4.259 -2.887 1.00 0.91 C ATOM 798 CG LYS A 50 9.640 3.320 -3.967 1.00 1.10 C ATOM 799 CD LYS A 50 10.761 2.854 -4.917 1.00 1.69 C ATOM 800 CE LYS A 50 11.141 3.874 -6.013 1.00 2.66 C ATOM 801 NZ LYS A 50 10.188 3.899 -7.146 1.00 3.08 N ATOM 0 H LYS A 50 9.724 4.865 -0.318 1.00 0.66 H new ATOM 0 HA LYS A 50 9.058 6.028 -2.983 1.00 0.80 H new ATOM 0 HB2 LYS A 50 11.008 4.856 -3.319 1.00 0.91 H new ATOM 0 HB3 LYS A 50 10.647 3.660 -2.090 1.00 0.91 H new ATOM 0 HG2 LYS A 50 9.171 2.456 -3.497 1.00 1.10 H new ATOM 0 HG3 LYS A 50 8.864 3.834 -4.535 1.00 1.10 H new ATOM 0 HD2 LYS A 50 11.649 2.627 -4.327 1.00 1.69 H new ATOM 0 HD3 LYS A 50 10.451 1.925 -5.396 1.00 1.69 H new ATOM 0 HE2 LYS A 50 11.195 4.869 -5.571 1.00 2.66 H new ATOM 0 HE3 LYS A 50 12.136 3.638 -6.390 1.00 2.66 H new ATOM 0 HZ1 LYS A 50 10.499 4.603 -7.846 1.00 3.08 H new ATOM 0 HZ2 LYS A 50 10.153 2.960 -7.591 1.00 3.08 H new ATOM 0 HZ3 LYS A 50 9.241 4.152 -6.798 1.00 3.08 H new ATOM 815 N TYR A 51 6.774 5.174 -2.735 1.00 0.69 N ATOM 816 CA TYR A 51 5.408 4.697 -2.735 1.00 0.56 C ATOM 817 C TYR A 51 5.106 3.974 -4.040 1.00 0.56 C ATOM 818 O TYR A 51 5.830 4.112 -5.028 1.00 0.80 O ATOM 819 CB TYR A 51 4.468 5.889 -2.527 1.00 0.66 C ATOM 820 CG TYR A 51 4.124 6.122 -1.075 1.00 0.66 C ATOM 821 CD1 TYR A 51 3.240 5.239 -0.433 1.00 2.07 C ATOM 822 CD2 TYR A 51 4.636 7.231 -0.380 1.00 1.74 C ATOM 823 CE1 TYR A 51 2.786 5.527 0.863 1.00 2.28 C ATOM 824 CE2 TYR A 51 4.217 7.489 0.936 1.00 1.67 C ATOM 825 CZ TYR A 51 3.275 6.649 1.549 1.00 1.07 C ATOM 826 OH TYR A 51 2.806 6.946 2.791 1.00 1.37 O ATOM 0 H TYR A 51 6.897 6.043 -3.254 1.00 0.69 H new ATOM 0 HA TYR A 51 5.259 3.985 -1.923 1.00 0.56 H new ATOM 0 HB2 TYR A 51 4.933 6.787 -2.933 1.00 0.66 H new ATOM 0 HB3 TYR A 51 3.550 5.723 -3.090 1.00 0.66 H new ATOM 0 HD1 TYR A 51 2.911 4.341 -0.935 1.00 2.07 H new ATOM 0 HD2 TYR A 51 5.351 7.885 -0.857 1.00 1.74 H new ATOM 0 HE1 TYR A 51 2.058 4.883 1.334 1.00 2.28 H new ATOM 0 HE2 TYR A 51 4.620 8.333 1.475 1.00 1.67 H new ATOM 0 HH TYR A 51 3.312 6.441 3.461 1.00 1.37 H new ATOM 836 N MET A 52 4.023 3.195 -4.016 1.00 0.48 N ATOM 837 CA MET A 52 3.292 2.736 -5.183 1.00 0.57 C ATOM 838 C MET A 52 1.812 2.894 -4.854 1.00 0.56 C ATOM 839 O MET A 52 1.469 2.923 -3.670 1.00 1.00 O ATOM 840 CB MET A 52 3.619 1.268 -5.490 1.00 0.91 C ATOM 841 CG MET A 52 5.031 1.114 -6.057 1.00 1.45 C ATOM 842 SD MET A 52 5.288 1.916 -7.660 1.00 2.64 S ATOM 843 CE MET A 52 7.078 1.748 -7.797 1.00 3.97 C ATOM 0 H MET A 52 3.620 2.856 -3.142 1.00 0.48 H new ATOM 0 HA MET A 52 3.566 3.314 -6.066 1.00 0.57 H new ATOM 0 HB2 MET A 52 3.525 0.675 -4.580 1.00 0.91 H new ATOM 0 HB3 MET A 52 2.895 0.874 -6.203 1.00 0.91 H new ATOM 0 HG2 MET A 52 5.743 1.525 -5.341 1.00 1.45 H new ATOM 0 HG3 MET A 52 5.255 0.052 -6.156 1.00 1.45 H new ATOM 0 HE1 MET A 52 7.414 2.192 -8.734 1.00 3.97 H new ATOM 0 HE2 MET A 52 7.556 2.259 -6.961 1.00 3.97 H new ATOM 0 HE3 MET A 52 7.347 0.692 -7.779 1.00 3.97 H new ATOM 853 N CYS A 53 0.980 2.994 -5.895 1.00 0.49 N ATOM 854 CA CYS A 53 -0.477 3.061 -5.855 1.00 0.45 C ATOM 855 C CYS A 53 -0.967 2.085 -6.928 1.00 0.48 C ATOM 856 O CYS A 53 -0.284 1.892 -7.925 1.00 0.53 O ATOM 857 CB CYS A 53 -0.991 4.466 -6.235 1.00 0.45 C ATOM 858 SG CYS A 53 -0.028 5.910 -5.706 1.00 0.63 S ATOM 0 H CYS A 53 1.334 3.033 -6.851 1.00 0.49 H new ATOM 0 HA CYS A 53 -0.833 2.827 -4.852 1.00 0.45 H new ATOM 0 HB2 CYS A 53 -1.078 4.505 -7.321 1.00 0.45 H new ATOM 0 HB3 CYS A 53 -1.998 4.572 -5.830 1.00 0.45 H new ATOM 863 N CYS A 54 -2.161 1.503 -6.744 1.00 0.52 N ATOM 864 CA CYS A 54 -2.809 0.585 -7.678 1.00 0.53 C ATOM 865 C CYS A 54 -4.315 0.592 -7.352 1.00 0.53 C ATOM 866 O CYS A 54 -4.697 1.018 -6.261 1.00 0.46 O ATOM 867 CB CYS A 54 -2.144 -0.833 -7.640 1.00 0.56 C ATOM 868 SG CYS A 54 -1.979 -1.738 -6.064 1.00 0.53 S ATOM 0 H CYS A 54 -2.719 1.669 -5.907 1.00 0.52 H new ATOM 0 HA CYS A 54 -2.680 0.907 -8.711 1.00 0.53 H new ATOM 0 HB2 CYS A 54 -2.709 -1.471 -8.320 1.00 0.56 H new ATOM 0 HB3 CYS A 54 -1.143 -0.730 -8.058 1.00 0.56 H new ATOM 873 N ASN A 55 -5.120 -0.140 -8.133 1.00 0.55 N ATOM 874 CA ASN A 55 -6.514 -0.472 -7.801 1.00 0.51 C ATOM 875 C ASN A 55 -6.968 -1.809 -8.434 1.00 0.52 C ATOM 876 O ASN A 55 -7.595 -1.874 -9.486 1.00 0.54 O ATOM 877 CB ASN A 55 -7.432 0.671 -8.202 1.00 0.54 C ATOM 878 CG ASN A 55 -7.145 1.130 -9.626 1.00 0.62 C ATOM 879 OD1 ASN A 55 -6.074 1.903 -9.793 1.00 1.94 O flip ATOM 880 ND2 ASN A 55 -7.850 0.787 -10.564 1.00 1.83 N flip ATOM 0 H ASN A 55 -4.817 -0.525 -9.028 1.00 0.55 H new ATOM 0 HA ASN A 55 -6.574 -0.609 -6.721 1.00 0.51 H new ATOM 0 HB2 ASN A 55 -8.471 0.352 -8.122 1.00 0.54 H new ATOM 0 HB3 ASN A 55 -7.300 1.506 -7.514 1.00 0.54 H new ATOM 0 HD21 ASN A 55 -8.664 0.194 -10.400 1.00 1.83 H new ATOM 0 HD22 ASN A 55 -7.625 1.094 -11.510 1.00 1.83 H new ATOM 887 N THR A 56 -6.641 -2.898 -7.684 1.00 0.51 N ATOM 888 CA THR A 56 -6.847 -4.329 -7.996 1.00 0.55 C ATOM 889 C THR A 56 -6.811 -5.273 -6.760 1.00 0.53 C ATOM 890 O THR A 56 -6.151 -4.978 -5.763 1.00 0.50 O ATOM 891 CB THR A 56 -5.776 -4.798 -8.991 1.00 0.62 C ATOM 892 OG1 THR A 56 -4.511 -4.321 -8.594 1.00 0.72 O ATOM 893 CG2 THR A 56 -6.043 -4.301 -10.409 1.00 0.64 C ATOM 0 H THR A 56 -6.192 -2.782 -6.776 1.00 0.51 H new ATOM 0 HA THR A 56 -7.852 -4.394 -8.414 1.00 0.55 H new ATOM 0 HB THR A 56 -5.804 -5.888 -8.992 1.00 0.62 H new ATOM 0 HG1 THR A 56 -3.832 -4.625 -9.232 1.00 0.72 H new ATOM 0 HG21 THR A 56 -5.258 -4.660 -11.074 1.00 0.64 H new ATOM 0 HG22 THR A 56 -7.007 -4.677 -10.751 1.00 0.64 H new ATOM 0 HG23 THR A 56 -6.055 -3.211 -10.416 1.00 0.64 H new ATOM 901 N ASN A 57 -7.518 -6.417 -6.837 1.00 0.59 N ATOM 902 CA ASN A 57 -7.655 -7.414 -5.764 1.00 0.61 C ATOM 903 C ASN A 57 -6.306 -8.057 -5.437 1.00 0.64 C ATOM 904 O ASN A 57 -5.738 -8.727 -6.295 1.00 0.73 O ATOM 905 CB ASN A 57 -8.661 -8.508 -6.172 1.00 0.75 C ATOM 906 CG ASN A 57 -9.187 -9.266 -4.954 1.00 1.61 C ATOM 907 OD1 ASN A 57 -8.545 -10.169 -4.427 1.00 2.98 O ATOM 908 ND2 ASN A 57 -10.377 -8.900 -4.483 1.00 2.29 N ATOM 0 H ASN A 57 -8.027 -6.679 -7.681 1.00 0.59 H new ATOM 0 HA ASN A 57 -8.022 -6.899 -4.876 1.00 0.61 H new ATOM 0 HB2 ASN A 57 -9.495 -8.055 -6.708 1.00 0.75 H new ATOM 0 HB3 ASN A 57 -8.182 -9.207 -6.858 1.00 0.75 H new ATOM 0 HD21 ASN A 57 -10.771 -9.373 -3.670 1.00 2.29 H new ATOM 0 HD22 ASN A 57 -10.895 -8.147 -4.936 1.00 2.29 H new ATOM 915 N LYS A 58 -5.794 -7.865 -4.216 1.00 0.65 N ATOM 916 CA LYS A 58 -4.477 -8.368 -3.823 1.00 0.71 C ATOM 917 C LYS A 58 -3.366 -7.992 -4.816 1.00 0.75 C ATOM 918 O LYS A 58 -2.548 -8.829 -5.190 1.00 0.93 O ATOM 919 CB LYS A 58 -4.520 -9.881 -3.539 1.00 0.76 C ATOM 920 CG LYS A 58 -5.236 -10.193 -2.221 1.00 0.90 C ATOM 921 CD LYS A 58 -4.844 -11.603 -1.761 1.00 1.25 C ATOM 922 CE LYS A 58 -5.382 -11.912 -0.358 1.00 1.80 C ATOM 923 NZ LYS A 58 -4.418 -12.723 0.415 1.00 2.49 N ATOM 0 H LYS A 58 -6.280 -7.358 -3.476 1.00 0.65 H new ATOM 0 HA LYS A 58 -4.216 -7.865 -2.892 1.00 0.71 H new ATOM 0 HB2 LYS A 58 -5.028 -10.390 -4.358 1.00 0.76 H new ATOM 0 HB3 LYS A 58 -3.504 -10.273 -3.502 1.00 0.76 H new ATOM 0 HG2 LYS A 58 -4.963 -9.460 -1.462 1.00 0.90 H new ATOM 0 HG3 LYS A 58 -6.316 -10.127 -2.354 1.00 0.90 H new ATOM 0 HD2 LYS A 58 -5.230 -12.337 -2.468 1.00 1.25 H new ATOM 0 HD3 LYS A 58 -3.758 -11.698 -1.763 1.00 1.25 H new ATOM 0 HE2 LYS A 58 -5.584 -10.980 0.171 1.00 1.80 H new ATOM 0 HE3 LYS A 58 -6.329 -12.445 -0.438 1.00 1.80 H new ATOM 0 HZ1 LYS A 58 -4.925 -13.264 1.144 1.00 2.49 H new ATOM 0 HZ2 LYS A 58 -3.926 -13.380 -0.224 1.00 2.49 H new ATOM 0 HZ3 LYS A 58 -3.723 -12.097 0.869 1.00 2.49 H new ATOM 937 N CYS A 59 -3.282 -6.706 -5.172 1.00 0.66 N ATOM 938 CA CYS A 59 -2.058 -6.145 -5.747 1.00 0.68 C ATOM 939 C CYS A 59 -1.014 -5.957 -4.646 1.00 0.80 C ATOM 940 O CYS A 59 0.130 -6.378 -4.790 1.00 1.32 O ATOM 941 CB CYS A 59 -2.354 -4.813 -6.453 1.00 0.73 C ATOM 942 SG CYS A 59 -1.024 -3.576 -6.435 1.00 1.67 S ATOM 0 H CYS A 59 -4.045 -6.037 -5.072 1.00 0.66 H new ATOM 0 HA CYS A 59 -1.664 -6.837 -6.492 1.00 0.68 H new ATOM 0 HB2 CYS A 59 -2.608 -5.026 -7.491 1.00 0.73 H new ATOM 0 HB3 CYS A 59 -3.238 -4.371 -5.992 1.00 0.73 H new ATOM 947 N ASN A 60 -1.419 -5.311 -3.551 1.00 0.71 N ATOM 948 CA ASN A 60 -0.556 -5.034 -2.413 1.00 0.99 C ATOM 949 C ASN A 60 -0.657 -6.193 -1.431 1.00 1.83 C ATOM 950 O ASN A 60 0.362 -6.627 -0.889 1.00 2.41 O ATOM 951 CB ASN A 60 -1.018 -3.737 -1.749 1.00 1.02 C ATOM 952 CG ASN A 60 -0.238 -3.448 -0.478 1.00 1.18 C ATOM 953 OD1 ASN A 60 0.903 -2.997 -0.533 1.00 2.46 O ATOM 954 ND2 ASN A 60 -0.807 -3.717 0.691 1.00 1.30 N ATOM 0 H ASN A 60 -2.370 -4.963 -3.433 1.00 0.71 H new ATOM 0 HA ASN A 60 0.480 -4.923 -2.733 1.00 0.99 H new ATOM 0 HB2 ASN A 60 -0.897 -2.908 -2.446 1.00 1.02 H new ATOM 0 HB3 ASN A 60 -2.081 -3.806 -1.516 1.00 1.02 H new ATOM 0 HD21 ASN A 60 -0.296 -3.549 1.558 1.00 1.30 H new ATOM 0 HD22 ASN A 60 -1.755 -4.091 0.722 1.00 1.30 H new