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= 1.28 K(o=2.5,f=-13!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ -142:sc= 1.23 (180deg=0) USER MOD Set 2.1: A 25 THR OG1 : rot -130:sc= 1.01 USER MOD Set 2.2: A 50 LYS NZ :NH3+ 160:sc= 1.13 (180deg=-0.501) USER MOD Set 3.1: A 23 LYS NZ :NH3+ -120:sc= 0.899 (180deg=-0.968) USER MOD Set 3.2: A 60 ASN : amide:sc= -0.741 K(o=0.16,f=-13!) USER MOD Single : A 1 LEU N :NH3+ 144:sc= 0.0853 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0.886 K(o=0.89,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 170:sc= 1.28 (180deg=1.1) 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+ 162:sc= 1.22 (180deg=0.918) USER MOD Single : A 19 ASN : amide:sc= -0.356 X(o=-0.36,f=-0.36) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) 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+ 144:sc= 1.15 (180deg=-0.804) USER MOD Single : A 45 SER OG : rot 180:sc= 0.194 USER MOD Single : A 46 SER OG : rot -18:sc= 1.88 USER MOD Single : A 51 TYR OH : rot 87:sc= 0.916 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.294 K(o=-0.29,f=-0.92) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.76 USER MOD Single : A 57 ASN : amide:sc= -0.19 K(o=-0.19,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.807 -4.405 -3.208 1.00 0.72 N ATOM 2 CA LEU A 1 -11.342 -4.353 -3.359 1.00 0.57 C ATOM 3 C LEU A 1 -10.726 -4.795 -2.040 1.00 0.55 C ATOM 4 O LEU A 1 -11.265 -4.442 -0.991 1.00 0.62 O ATOM 5 CB LEU A 1 -10.883 -2.934 -3.721 1.00 0.46 C ATOM 6 CG LEU A 1 -9.354 -2.753 -3.746 1.00 0.39 C ATOM 7 CD1 LEU A 1 -8.727 -3.449 -4.957 1.00 0.47 C ATOM 8 CD2 LEU A 1 -9.055 -1.249 -3.801 1.00 0.38 C ATOM 0 H1 LEU A 1 -13.239 -3.620 -3.737 1.00 0.72 H new ATOM 0 H2 LEU A 1 -13.162 -5.309 -3.579 1.00 0.72 H new ATOM 0 H3 LEU A 1 -13.055 -4.322 -2.201 1.00 0.72 H new ATOM 0 HA LEU A 1 -11.023 -5.012 -4.166 1.00 0.57 H new ATOM 0 HB2 LEU A 1 -11.285 -2.673 -4.700 1.00 0.46 H new ATOM 0 HB3 LEU A 1 -11.309 -2.232 -3.004 1.00 0.46 H new ATOM 0 HG LEU A 1 -8.925 -3.204 -2.851 1.00 0.39 H new ATOM 0 HD11 LEU A 1 -7.647 -3.301 -4.943 1.00 0.47 H new ATOM 0 HD12 LEU A 1 -8.947 -4.516 -4.918 1.00 0.47 H new ATOM 0 HD13 LEU A 1 -9.139 -3.027 -5.873 1.00 0.47 H new ATOM 0 HD21 LEU A 1 -7.976 -1.093 -3.820 1.00 0.38 H new ATOM 0 HD22 LEU A 1 -9.499 -0.822 -4.700 1.00 0.38 H new ATOM 0 HD23 LEU A 1 -9.477 -0.762 -2.922 1.00 0.38 H new ATOM 20 N LYS A 2 -9.639 -5.566 -2.101 1.00 0.53 N ATOM 21 CA LYS A 2 -8.938 -6.072 -0.941 1.00 0.54 C ATOM 22 C LYS A 2 -7.489 -6.322 -1.340 1.00 0.65 C ATOM 23 O LYS A 2 -7.239 -6.716 -2.482 1.00 0.79 O ATOM 24 CB LYS A 2 -9.605 -7.366 -0.449 1.00 0.62 C ATOM 25 CG LYS A 2 -9.894 -8.356 -1.588 1.00 1.44 C ATOM 26 CD LYS A 2 -10.553 -9.618 -1.019 1.00 1.26 C ATOM 27 CE LYS A 2 -10.998 -10.557 -2.148 1.00 2.16 C ATOM 28 NZ LYS A 2 -11.742 -11.726 -1.635 1.00 2.50 N ATOM 0 H LYS A 2 -9.219 -5.857 -2.984 1.00 0.53 H new ATOM 0 HA LYS A 2 -8.974 -5.351 -0.124 1.00 0.54 H new ATOM 0 HB2 LYS A 2 -8.960 -7.845 0.288 1.00 0.62 H new ATOM 0 HB3 LYS A 2 -10.538 -7.119 0.057 1.00 0.62 H new ATOM 0 HG2 LYS A 2 -10.548 -7.894 -2.327 1.00 1.44 H new ATOM 0 HG3 LYS A 2 -8.968 -8.617 -2.100 1.00 1.44 H new ATOM 0 HD2 LYS A 2 -9.852 -10.136 -0.364 1.00 1.26 H new ATOM 0 HD3 LYS A 2 -11.413 -9.341 -0.410 1.00 1.26 H new ATOM 0 HE2 LYS A 2 -11.625 -10.008 -2.850 1.00 2.16 H new ATOM 0 HE3 LYS A 2 -10.123 -10.898 -2.702 1.00 2.16 H new ATOM 0 HZ1 LYS A 2 -12.024 -12.334 -2.430 1.00 2.50 H new ATOM 0 HZ2 LYS A 2 -11.136 -12.265 -0.985 1.00 2.50 H new ATOM 0 HZ3 LYS A 2 -12.591 -11.402 -1.129 1.00 2.50 H new ATOM 42 N CYS A 3 -6.560 -6.098 -0.409 1.00 0.80 N ATOM 43 CA CYS A 3 -5.127 -6.232 -0.630 1.00 1.05 C ATOM 44 C CYS A 3 -4.461 -6.612 0.684 1.00 0.74 C ATOM 45 O CYS A 3 -5.119 -6.621 1.726 1.00 0.72 O ATOM 46 CB CYS A 3 -4.544 -4.931 -1.185 1.00 1.60 C ATOM 47 SG CYS A 3 -4.963 -4.595 -2.911 1.00 2.50 S ATOM 0 H CYS A 3 -6.794 -5.811 0.542 1.00 0.80 H new ATOM 0 HA CYS A 3 -4.940 -7.014 -1.367 1.00 1.05 H new ATOM 0 HB2 CYS A 3 -4.894 -4.101 -0.572 1.00 1.60 H new ATOM 0 HB3 CYS A 3 -3.459 -4.964 -1.088 1.00 1.60 H new ATOM 52 N ASN A 4 -3.176 -6.973 0.627 1.00 0.80 N ATOM 53 CA ASN A 4 -2.491 -7.543 1.784 1.00 0.71 C ATOM 54 C ASN A 4 -2.100 -6.428 2.750 1.00 0.66 C ATOM 55 O ASN A 4 -1.856 -5.299 2.317 1.00 0.97 O ATOM 56 CB ASN A 4 -1.251 -8.342 1.359 1.00 0.96 C ATOM 57 CG ASN A 4 -1.544 -9.339 0.244 1.00 1.12 C ATOM 58 OD1 ASN A 4 -2.028 -10.445 0.484 1.00 1.73 O ATOM 59 ND2 ASN A 4 -1.283 -8.953 -1.001 1.00 0.98 N ATOM 0 H ASN A 4 -2.594 -6.880 -0.205 1.00 0.80 H new ATOM 0 HA ASN A 4 -3.173 -8.231 2.284 1.00 0.71 H new ATOM 0 HB2 ASN A 4 -0.475 -7.651 1.028 1.00 0.96 H new ATOM 0 HB3 ASN A 4 -0.855 -8.876 2.223 1.00 0.96 H new ATOM 0 HD21 ASN A 4 -1.484 -9.578 -1.781 1.00 0.98 H new ATOM 0 HD22 ASN A 4 -0.882 -8.032 -1.176 1.00 0.98 H new ATOM 66 N GLN A 5 -2.000 -6.741 4.045 1.00 0.77 N ATOM 67 CA GLN A 5 -1.506 -5.792 5.033 1.00 1.00 C ATOM 68 C GLN A 5 -0.289 -6.375 5.737 1.00 1.24 C ATOM 69 O GLN A 5 -0.229 -7.578 5.977 1.00 1.97 O ATOM 70 CB GLN A 5 -2.594 -5.445 6.037 1.00 1.71 C ATOM 71 CG GLN A 5 -3.924 -5.153 5.333 1.00 2.36 C ATOM 72 CD GLN A 5 -4.974 -4.776 6.359 1.00 3.40 C ATOM 73 OE1 GLN A 5 -5.410 -3.634 6.432 1.00 4.27 O ATOM 74 NE2 GLN A 5 -5.371 -5.746 7.174 1.00 4.40 N ATOM 0 H GLN A 5 -2.257 -7.650 4.430 1.00 0.77 H new ATOM 0 HA GLN A 5 -1.215 -4.872 4.526 1.00 1.00 H new ATOM 0 HB2 GLN A 5 -2.723 -6.270 6.737 1.00 1.71 H new ATOM 0 HB3 GLN A 5 -2.290 -4.576 6.621 1.00 1.71 H new ATOM 0 HG2 GLN A 5 -3.796 -4.343 4.615 1.00 2.36 H new ATOM 0 HG3 GLN A 5 -4.249 -6.029 4.771 1.00 2.36 H new ATOM 0 HE21 GLN A 5 -4.982 -6.684 7.078 1.00 4.40 H new ATOM 0 HE22 GLN A 5 -6.065 -5.553 7.896 1.00 4.40 H new ATOM 83 N LEU A 6 0.675 -5.509 6.049 1.00 1.26 N ATOM 84 CA LEU A 6 2.028 -5.896 6.427 1.00 1.48 C ATOM 85 C LEU A 6 2.609 -6.937 5.457 1.00 1.45 C ATOM 86 O LEU A 6 2.188 -7.026 4.303 1.00 1.90 O ATOM 87 CB LEU A 6 2.051 -6.329 7.901 1.00 2.03 C ATOM 88 CG LEU A 6 1.397 -5.292 8.827 1.00 2.03 C ATOM 89 CD1 LEU A 6 1.486 -5.797 10.270 1.00 2.81 C ATOM 90 CD2 LEU A 6 2.070 -3.920 8.697 1.00 1.92 C ATOM 0 H LEU A 6 0.531 -4.499 6.045 1.00 1.26 H new ATOM 0 HA LEU A 6 2.692 -5.036 6.342 1.00 1.48 H new ATOM 0 HB2 LEU A 6 1.533 -7.282 8.005 1.00 2.03 H new ATOM 0 HB3 LEU A 6 3.083 -6.491 8.213 1.00 2.03 H new ATOM 0 HG LEU A 6 0.353 -5.167 8.539 1.00 2.03 H new ATOM 0 HD11 LEU A 6 1.025 -5.070 10.939 1.00 2.81 H new ATOM 0 HD12 LEU A 6 0.964 -6.750 10.355 1.00 2.81 H new ATOM 0 HD13 LEU A 6 2.532 -5.931 10.545 1.00 2.81 H new ATOM 0 HD21 LEU A 6 1.582 -3.211 9.366 1.00 1.92 H new ATOM 0 HD22 LEU A 6 3.123 -4.005 8.964 1.00 1.92 H new ATOM 0 HD23 LEU A 6 1.983 -3.568 7.669 1.00 1.92 H new ATOM 102 N ILE A 7 3.620 -7.687 5.902 1.00 1.56 N ATOM 103 CA ILE A 7 4.260 -8.715 5.097 1.00 2.00 C ATOM 104 C ILE A 7 3.312 -9.834 4.647 1.00 2.25 C ATOM 105 O ILE A 7 3.243 -10.136 3.454 1.00 2.73 O ATOM 106 CB ILE A 7 5.573 -9.196 5.758 1.00 2.25 C ATOM 107 CG1 ILE A 7 6.729 -8.242 5.422 1.00 2.88 C ATOM 108 CG2 ILE A 7 5.925 -10.650 5.402 1.00 2.91 C ATOM 109 CD1 ILE A 7 7.330 -8.491 4.034 1.00 3.78 C ATOM 0 H ILE A 7 4.016 -7.593 6.837 1.00 1.56 H new ATOM 0 HA ILE A 7 4.548 -8.256 4.151 1.00 2.00 H new ATOM 0 HB ILE A 7 5.410 -9.179 6.836 1.00 2.25 H new ATOM 0 HG12 ILE A 7 6.371 -7.214 5.477 1.00 2.88 H new ATOM 0 HG13 ILE A 7 7.511 -8.349 6.174 1.00 2.88 H new ATOM 0 HG21 ILE A 7 6.856 -10.930 5.895 1.00 2.91 H new ATOM 0 HG22 ILE A 7 5.125 -11.310 5.736 1.00 2.91 H new ATOM 0 HG23 ILE A 7 6.044 -10.742 4.322 1.00 2.91 H new ATOM 0 HD11 ILE A 7 8.142 -7.785 3.857 1.00 3.78 H new ATOM 0 HD12 ILE A 7 7.717 -9.509 3.982 1.00 3.78 H new ATOM 0 HD13 ILE A 7 6.560 -8.356 3.275 1.00 3.78 H new ATOM 121 N PRO A 8 2.631 -10.494 5.586 1.00 2.13 N ATOM 122 CA PRO A 8 1.837 -11.665 5.312 1.00 2.50 C ATOM 123 C PRO A 8 0.526 -11.284 4.619 1.00 2.29 C ATOM 124 O PRO A 8 0.145 -10.114 4.587 1.00 2.02 O ATOM 125 CB PRO A 8 1.605 -12.328 6.674 1.00 2.66 C ATOM 126 CG PRO A 8 1.888 -11.252 7.725 1.00 2.33 C ATOM 127 CD PRO A 8 2.627 -10.144 6.982 1.00 1.93 C ATOM 0 HA PRO A 8 2.336 -12.352 4.628 1.00 2.50 H new ATOM 0 HB2 PRO A 8 0.583 -12.696 6.759 1.00 2.66 H new ATOM 0 HB3 PRO A 8 2.265 -13.186 6.807 1.00 2.66 H new ATOM 0 HG2 PRO A 8 0.963 -10.880 8.165 1.00 2.33 H new ATOM 0 HG3 PRO A 8 2.492 -11.649 8.541 1.00 2.33 H new ATOM 0 HD2 PRO A 8 2.135 -9.184 7.136 1.00 1.93 H new ATOM 0 HD3 PRO A 8 3.646 -10.044 7.356 1.00 1.93 H new ATOM 135 N PRO A 9 -0.205 -12.269 4.080 1.00 2.49 N ATOM 136 CA PRO A 9 -1.510 -12.049 3.485 1.00 2.34 C ATOM 137 C PRO A 9 -2.582 -11.808 4.558 1.00 1.95 C ATOM 138 O PRO A 9 -3.582 -12.519 4.634 1.00 2.31 O ATOM 139 CB PRO A 9 -1.764 -13.274 2.595 1.00 2.83 C ATOM 140 CG PRO A 9 -0.814 -14.364 3.099 1.00 3.23 C ATOM 141 CD PRO A 9 0.233 -13.648 3.950 1.00 3.07 C ATOM 0 HA PRO A 9 -1.551 -11.143 2.880 1.00 2.34 H new ATOM 0 HB2 PRO A 9 -2.802 -13.598 2.664 1.00 2.83 H new ATOM 0 HB3 PRO A 9 -1.572 -13.042 1.547 1.00 2.83 H new ATOM 0 HG2 PRO A 9 -1.351 -15.109 3.686 1.00 3.23 H new ATOM 0 HG3 PRO A 9 -0.347 -14.890 2.267 1.00 3.23 H new ATOM 0 HD2 PRO A 9 0.324 -14.119 4.929 1.00 3.07 H new ATOM 0 HD3 PRO A 9 1.215 -13.699 3.479 1.00 3.07 H new ATOM 149 N PHE A 10 -2.412 -10.759 5.366 1.00 1.78 N ATOM 150 CA PHE A 10 -3.365 -10.357 6.397 1.00 1.60 C ATOM 151 C PHE A 10 -4.374 -9.418 5.760 1.00 1.39 C ATOM 152 O PHE A 10 -4.538 -8.266 6.168 1.00 2.62 O ATOM 153 CB PHE A 10 -2.617 -9.695 7.556 1.00 2.06 C ATOM 154 CG PHE A 10 -1.907 -10.642 8.502 1.00 1.95 C ATOM 155 CD1 PHE A 10 -1.688 -11.997 8.174 1.00 2.96 C ATOM 156 CD2 PHE A 10 -1.510 -10.161 9.762 1.00 2.55 C ATOM 157 CE1 PHE A 10 -1.058 -12.853 9.090 1.00 3.67 C ATOM 158 CE2 PHE A 10 -0.889 -11.022 10.683 1.00 2.84 C ATOM 159 CZ PHE A 10 -0.653 -12.365 10.343 1.00 3.16 C ATOM 0 H PHE A 10 -1.591 -10.155 5.319 1.00 1.78 H new ATOM 0 HA PHE A 10 -3.894 -11.218 6.805 1.00 1.60 H new ATOM 0 HB2 PHE A 10 -1.882 -9.004 7.143 1.00 2.06 H new ATOM 0 HB3 PHE A 10 -3.327 -9.100 8.131 1.00 2.06 H new ATOM 0 HD1 PHE A 10 -2.007 -12.376 7.214 1.00 2.96 H new ATOM 0 HD2 PHE A 10 -1.683 -9.127 10.023 1.00 2.55 H new ATOM 0 HE1 PHE A 10 -0.885 -13.887 8.831 1.00 3.67 H new ATOM 0 HE2 PHE A 10 -0.593 -10.651 11.653 1.00 2.84 H new ATOM 0 HZ PHE A 10 -0.160 -13.021 11.045 1.00 3.16 H new ATOM 169 N TRP A 11 -5.012 -9.912 4.703 1.00 0.82 N ATOM 170 CA TRP A 11 -5.747 -9.056 3.803 1.00 0.70 C ATOM 171 C TRP A 11 -7.085 -8.673 4.427 1.00 1.02 C ATOM 172 O TRP A 11 -7.682 -9.448 5.185 1.00 1.67 O ATOM 173 CB TRP A 11 -5.887 -9.734 2.437 1.00 0.79 C ATOM 174 CG TRP A 11 -6.653 -11.018 2.436 1.00 1.00 C ATOM 175 CD1 TRP A 11 -6.134 -12.263 2.529 1.00 1.22 C ATOM 176 CD2 TRP A 11 -8.099 -11.191 2.396 1.00 1.13 C ATOM 177 NE1 TRP A 11 -7.155 -13.191 2.524 1.00 1.46 N ATOM 178 CE2 TRP A 11 -8.392 -12.584 2.451 1.00 1.43 C ATOM 179 CE3 TRP A 11 -9.194 -10.303 2.334 1.00 1.14 C ATOM 180 CZ2 TRP A 11 -9.708 -13.072 2.436 1.00 1.69 C ATOM 181 CZ3 TRP A 11 -10.517 -10.779 2.329 1.00 1.42 C ATOM 182 CH2 TRP A 11 -10.774 -12.160 2.373 1.00 1.67 C ATOM 0 H TRP A 11 -5.030 -10.902 4.456 1.00 0.82 H new ATOM 0 HA TRP A 11 -5.203 -8.126 3.636 1.00 0.70 H new ATOM 0 HB2 TRP A 11 -6.374 -9.039 1.753 1.00 0.79 H new ATOM 0 HB3 TRP A 11 -4.890 -9.925 2.041 1.00 0.79 H new ATOM 0 HD1 TRP A 11 -5.081 -12.495 2.597 1.00 1.22 H new ATOM 0 HE1 TRP A 11 -7.013 -14.200 2.569 1.00 1.46 H new ATOM 0 HE3 TRP A 11 -9.013 -9.239 2.290 1.00 1.14 H new ATOM 0 HZ2 TRP A 11 -9.898 -14.135 2.472 1.00 1.69 H new ATOM 0 HZ3 TRP A 11 -11.340 -10.080 2.291 1.00 1.42 H new ATOM 0 HH2 TRP A 11 -11.792 -12.520 2.358 1.00 1.67 H new ATOM 192 N LYS A 12 -7.554 -7.466 4.116 1.00 0.84 N ATOM 193 CA LYS A 12 -8.868 -6.984 4.501 1.00 1.13 C ATOM 194 C LYS A 12 -9.487 -6.258 3.314 1.00 0.84 C ATOM 195 O LYS A 12 -8.788 -5.883 2.372 1.00 0.72 O ATOM 196 CB LYS A 12 -8.771 -6.077 5.739 1.00 1.65 C ATOM 197 CG LYS A 12 -8.494 -6.885 7.013 1.00 2.69 C ATOM 198 CD LYS A 12 -9.763 -7.591 7.519 1.00 4.34 C ATOM 199 CE LYS A 12 -9.417 -8.865 8.299 1.00 5.95 C ATOM 200 NZ LYS A 12 -9.132 -10.003 7.396 1.00 6.90 N ATOM 0 H LYS A 12 -7.016 -6.786 3.578 1.00 0.84 H new ATOM 0 HA LYS A 12 -9.509 -7.822 4.774 1.00 1.13 H new ATOM 0 HB2 LYS A 12 -7.977 -5.345 5.592 1.00 1.65 H new ATOM 0 HB3 LYS A 12 -9.701 -5.520 5.856 1.00 1.65 H new ATOM 0 HG2 LYS A 12 -7.719 -7.625 6.814 1.00 2.69 H new ATOM 0 HG3 LYS A 12 -8.111 -6.223 7.789 1.00 2.69 H new ATOM 0 HD2 LYS A 12 -10.329 -6.913 8.158 1.00 4.34 H new ATOM 0 HD3 LYS A 12 -10.404 -7.842 6.674 1.00 4.34 H new ATOM 0 HE2 LYS A 12 -8.550 -8.679 8.933 1.00 5.95 H new ATOM 0 HE3 LYS A 12 -10.245 -9.123 8.959 1.00 5.95 H new ATOM 0 HZ1 LYS A 12 -8.740 -10.793 7.947 1.00 6.90 H new ATOM 0 HZ2 LYS A 12 -10.012 -10.307 6.932 1.00 6.90 H new ATOM 0 HZ3 LYS A 12 -8.443 -9.709 6.674 1.00 6.90 H new ATOM 214 N THR A 13 -10.811 -6.104 3.363 1.00 0.86 N ATOM 215 CA THR A 13 -11.557 -5.323 2.394 1.00 0.72 C ATOM 216 C THR A 13 -11.479 -3.857 2.802 1.00 0.64 C ATOM 217 O THR A 13 -11.573 -3.535 3.985 1.00 0.90 O ATOM 218 CB THR A 13 -12.993 -5.852 2.315 1.00 1.03 C ATOM 219 OG1 THR A 13 -12.942 -7.211 1.923 1.00 1.36 O ATOM 220 CG2 THR A 13 -13.836 -5.088 1.291 1.00 1.02 C ATOM 0 H THR A 13 -11.395 -6.525 4.086 1.00 0.86 H new ATOM 0 HA THR A 13 -11.136 -5.412 1.393 1.00 0.72 H new ATOM 0 HB THR A 13 -13.455 -5.725 3.294 1.00 1.03 H new ATOM 0 HG1 THR A 13 -13.852 -7.570 1.868 1.00 1.36 H new ATOM 0 HG21 THR A 13 -14.845 -5.499 1.271 1.00 1.02 H new ATOM 0 HG22 THR A 13 -13.879 -4.035 1.568 1.00 1.02 H new ATOM 0 HG23 THR A 13 -13.385 -5.185 0.303 1.00 1.02 H new ATOM 228 N CYS A 14 -11.254 -2.978 1.825 1.00 0.49 N ATOM 229 CA CYS A 14 -10.991 -1.576 2.107 1.00 0.56 C ATOM 230 C CYS A 14 -12.248 -0.892 2.665 1.00 0.82 C ATOM 231 O CYS A 14 -13.354 -1.233 2.243 1.00 1.03 O ATOM 232 CB CYS A 14 -10.529 -0.863 0.839 1.00 0.63 C ATOM 233 SG CYS A 14 -9.048 -1.489 0.020 1.00 0.89 S ATOM 0 H CYS A 14 -11.250 -3.217 0.833 1.00 0.49 H new ATOM 0 HA CYS A 14 -10.202 -1.517 2.856 1.00 0.56 H new ATOM 0 HB2 CYS A 14 -11.348 -0.892 0.120 1.00 0.63 H new ATOM 0 HB3 CYS A 14 -10.359 0.185 1.086 1.00 0.63 H new ATOM 238 N PRO A 15 -12.106 0.065 3.598 1.00 1.00 N ATOM 239 CA PRO A 15 -13.234 0.790 4.157 1.00 1.36 C ATOM 240 C PRO A 15 -13.796 1.798 3.153 1.00 1.39 C ATOM 241 O PRO A 15 -13.102 2.256 2.247 1.00 1.20 O ATOM 242 CB PRO A 15 -12.716 1.479 5.422 1.00 1.61 C ATOM 243 CG PRO A 15 -11.191 1.507 5.281 1.00 1.43 C ATOM 244 CD PRO A 15 -10.849 0.505 4.178 1.00 1.03 C ATOM 0 HA PRO A 15 -14.058 0.117 4.394 1.00 1.36 H new ATOM 0 HB2 PRO A 15 -13.120 2.487 5.512 1.00 1.61 H new ATOM 0 HB3 PRO A 15 -13.017 0.934 6.317 1.00 1.61 H new ATOM 0 HG2 PRO A 15 -10.842 2.506 5.022 1.00 1.43 H new ATOM 0 HG3 PRO A 15 -10.708 1.234 6.219 1.00 1.43 H new ATOM 0 HD2 PRO A 15 -10.216 0.967 3.421 1.00 1.03 H new ATOM 0 HD3 PRO A 15 -10.295 -0.341 4.584 1.00 1.03 H new ATOM 252 N LYS A 16 -15.070 2.165 3.319 1.00 1.74 N ATOM 253 CA LYS A 16 -15.710 3.102 2.413 1.00 1.93 C ATOM 254 C LYS A 16 -14.981 4.447 2.463 1.00 1.95 C ATOM 255 O LYS A 16 -14.640 4.929 3.540 1.00 2.27 O ATOM 256 CB LYS A 16 -17.197 3.235 2.751 1.00 2.40 C ATOM 257 CG LYS A 16 -17.973 4.069 1.719 1.00 2.71 C ATOM 258 CD LYS A 16 -18.160 3.290 0.409 1.00 2.50 C ATOM 259 CE LYS A 16 -19.041 4.076 -0.569 1.00 2.83 C ATOM 260 NZ LYS A 16 -19.225 3.348 -1.841 1.00 2.98 N ATOM 0 H LYS A 16 -15.670 1.825 4.071 1.00 1.74 H new ATOM 0 HA LYS A 16 -15.647 2.729 1.391 1.00 1.93 H new ATOM 0 HB2 LYS A 16 -17.640 2.241 2.815 1.00 2.40 H new ATOM 0 HB3 LYS A 16 -17.301 3.694 3.734 1.00 2.40 H new ATOM 0 HG2 LYS A 16 -18.947 4.343 2.126 1.00 2.71 H new ATOM 0 HG3 LYS A 16 -17.438 4.998 1.521 1.00 2.71 H new ATOM 0 HD2 LYS A 16 -17.189 3.095 -0.045 1.00 2.50 H new ATOM 0 HD3 LYS A 16 -18.615 2.322 0.618 1.00 2.50 H new ATOM 0 HE2 LYS A 16 -20.013 4.264 -0.113 1.00 2.83 H new ATOM 0 HE3 LYS A 16 -18.588 5.047 -0.767 1.00 2.83 H new ATOM 0 HZ1 LYS A 16 -19.826 3.909 -2.478 1.00 2.98 H new ATOM 0 HZ2 LYS A 16 -18.299 3.190 -2.288 1.00 2.98 H new ATOM 0 HZ3 LYS A 16 -19.680 2.432 -1.654 1.00 2.98 H new ATOM 274 N GLY A 17 -14.728 5.028 1.289 1.00 1.78 N ATOM 275 CA GLY A 17 -13.905 6.205 1.128 1.00 1.75 C ATOM 276 C GLY A 17 -12.485 5.835 0.709 1.00 1.20 C ATOM 277 O GLY A 17 -11.741 6.706 0.270 1.00 1.36 O ATOM 0 H GLY A 17 -15.104 4.676 0.408 1.00 1.78 H new ATOM 0 HA2 GLY A 17 -14.348 6.862 0.379 1.00 1.75 H new ATOM 0 HA3 GLY A 17 -13.877 6.763 2.064 1.00 1.75 H new ATOM 281 N LYS A 18 -12.099 4.559 0.824 1.00 0.83 N ATOM 282 CA LYS A 18 -10.803 4.087 0.377 1.00 0.57 C ATOM 283 C LYS A 18 -10.990 2.886 -0.535 1.00 0.67 C ATOM 284 O LYS A 18 -11.489 1.854 -0.098 1.00 1.26 O ATOM 285 CB LYS A 18 -9.957 3.724 1.597 1.00 1.07 C ATOM 286 CG LYS A 18 -9.551 5.007 2.329 1.00 1.04 C ATOM 287 CD LYS A 18 -8.704 4.664 3.556 1.00 0.90 C ATOM 288 CE LYS A 18 -7.813 5.844 3.971 1.00 1.49 C ATOM 289 NZ LYS A 18 -6.506 5.371 4.476 1.00 2.42 N ATOM 0 H LYS A 18 -12.685 3.831 1.232 1.00 0.83 H new ATOM 0 HA LYS A 18 -10.289 4.867 -0.185 1.00 0.57 H new ATOM 0 HB2 LYS A 18 -10.521 3.073 2.265 1.00 1.07 H new ATOM 0 HB3 LYS A 18 -9.070 3.171 1.288 1.00 1.07 H new ATOM 0 HG2 LYS A 18 -8.988 5.656 1.658 1.00 1.04 H new ATOM 0 HG3 LYS A 18 -10.440 5.559 2.634 1.00 1.04 H new ATOM 0 HD2 LYS A 18 -9.356 4.390 4.385 1.00 0.90 H new ATOM 0 HD3 LYS A 18 -8.082 3.795 3.339 1.00 0.90 H new ATOM 0 HE2 LYS A 18 -7.659 6.505 3.118 1.00 1.49 H new ATOM 0 HE3 LYS A 18 -8.314 6.429 4.742 1.00 1.49 H new ATOM 0 HZ1 LYS A 18 -5.824 6.156 4.461 1.00 2.42 H new ATOM 0 HZ2 LYS A 18 -6.615 5.025 5.451 1.00 2.42 H new ATOM 0 HZ3 LYS A 18 -6.159 4.599 3.872 1.00 2.42 H new ATOM 303 N ASN A 19 -10.556 2.992 -1.793 1.00 0.47 N ATOM 304 CA ASN A 19 -10.386 1.822 -2.643 1.00 0.46 C ATOM 305 C ASN A 19 -9.180 2.007 -3.558 1.00 0.44 C ATOM 306 O ASN A 19 -9.285 1.835 -4.770 1.00 0.57 O ATOM 307 CB ASN A 19 -11.634 1.479 -3.471 1.00 0.52 C ATOM 308 CG ASN A 19 -12.949 1.586 -2.708 1.00 0.75 C ATOM 309 OD1 ASN A 19 -13.604 2.625 -2.705 1.00 1.65 O ATOM 310 ND2 ASN A 19 -13.358 0.503 -2.054 1.00 2.00 N ATOM 0 H ASN A 19 -10.317 3.877 -2.241 1.00 0.47 H new ATOM 0 HA ASN A 19 -10.220 0.977 -1.975 1.00 0.46 H new ATOM 0 HB2 ASN A 19 -11.675 2.143 -4.335 1.00 0.52 H new ATOM 0 HB3 ASN A 19 -11.532 0.463 -3.854 1.00 0.52 H new ATOM 0 HD21 ASN A 19 -14.235 0.522 -1.533 1.00 2.00 H new ATOM 0 HD22 ASN A 19 -12.795 -0.347 -2.073 1.00 2.00 H new ATOM 317 N LEU A 20 -8.019 2.299 -2.977 1.00 0.45 N ATOM 318 CA LEU A 20 -6.752 1.991 -3.624 1.00 0.52 C ATOM 319 C LEU A 20 -6.077 0.899 -2.822 1.00 0.70 C ATOM 320 O LEU A 20 -6.553 0.548 -1.744 1.00 1.30 O ATOM 321 CB LEU A 20 -5.857 3.228 -3.712 1.00 0.53 C ATOM 322 CG LEU A 20 -6.436 4.233 -4.710 1.00 0.43 C ATOM 323 CD1 LEU A 20 -5.544 5.468 -4.731 1.00 0.54 C ATOM 324 CD2 LEU A 20 -6.517 3.665 -6.119 1.00 0.42 C ATOM 0 H LEU A 20 -7.932 2.746 -2.064 1.00 0.45 H new ATOM 0 HA LEU A 20 -6.931 1.658 -4.646 1.00 0.52 H new ATOM 0 HB2 LEU A 20 -5.768 3.691 -2.729 1.00 0.53 H new ATOM 0 HB3 LEU A 20 -4.853 2.937 -4.020 1.00 0.53 H new ATOM 0 HG LEU A 20 -7.449 4.477 -4.390 1.00 0.43 H new ATOM 0 HD11 LEU A 20 -5.944 6.194 -5.439 1.00 0.54 H new ATOM 0 HD12 LEU A 20 -5.512 5.911 -3.736 1.00 0.54 H new ATOM 0 HD13 LEU A 20 -4.536 5.184 -5.034 1.00 0.54 H new ATOM 0 HD21 LEU A 20 -6.934 4.416 -6.790 1.00 0.42 H new ATOM 0 HD22 LEU A 20 -5.518 3.390 -6.458 1.00 0.42 H new ATOM 0 HD23 LEU A 20 -7.157 2.782 -6.119 1.00 0.42 H new ATOM 336 N CYS A 21 -4.947 0.404 -3.324 1.00 0.35 N ATOM 337 CA CYS A 21 -3.981 -0.269 -2.476 1.00 0.36 C ATOM 338 C CYS A 21 -2.642 0.417 -2.689 1.00 0.35 C ATOM 339 O CYS A 21 -2.256 0.650 -3.835 1.00 0.39 O ATOM 340 CB CYS A 21 -3.898 -1.760 -2.776 1.00 0.49 C ATOM 341 SG CYS A 21 -5.490 -2.598 -2.833 1.00 0.62 S ATOM 0 H CYS A 21 -4.684 0.459 -4.308 1.00 0.35 H new ATOM 0 HA CYS A 21 -4.287 -0.197 -1.432 1.00 0.36 H new ATOM 0 HB2 CYS A 21 -3.394 -1.898 -3.733 1.00 0.49 H new ATOM 0 HB3 CYS A 21 -3.277 -2.237 -2.017 1.00 0.49 H new ATOM 346 N TYR A 22 -1.966 0.765 -1.595 1.00 0.42 N ATOM 347 CA TYR A 22 -0.649 1.384 -1.588 1.00 0.39 C ATOM 348 C TYR A 22 0.352 0.539 -0.804 1.00 0.41 C ATOM 349 O TYR A 22 -0.021 -0.273 0.048 1.00 0.46 O ATOM 350 CB TYR A 22 -0.722 2.797 -0.992 1.00 0.37 C ATOM 351 CG TYR A 22 -0.681 2.851 0.528 1.00 0.39 C ATOM 352 CD1 TYR A 22 -1.885 2.707 1.247 1.00 1.58 C ATOM 353 CD2 TYR A 22 0.535 2.951 1.225 1.00 1.49 C ATOM 354 CE1 TYR A 22 -1.875 2.678 2.651 1.00 1.60 C ATOM 355 CE2 TYR A 22 0.544 2.934 2.631 1.00 1.51 C ATOM 356 CZ TYR A 22 -0.663 2.818 3.342 1.00 0.53 C ATOM 357 OH TYR A 22 -0.674 2.915 4.700 1.00 0.64 O ATOM 0 H TYR A 22 -2.337 0.617 -0.657 1.00 0.42 H new ATOM 0 HA TYR A 22 -0.307 1.451 -2.621 1.00 0.39 H new ATOM 0 HB2 TYR A 22 0.107 3.385 -1.385 1.00 0.37 H new ATOM 0 HB3 TYR A 22 -1.641 3.273 -1.334 1.00 0.37 H new ATOM 0 HD1 TYR A 22 -2.821 2.618 0.715 1.00 1.58 H new ATOM 0 HD2 TYR A 22 1.463 3.041 0.680 1.00 1.49 H new ATOM 0 HE1 TYR A 22 -2.798 2.548 3.197 1.00 1.60 H new ATOM 0 HE2 TYR A 22 1.479 3.010 3.165 1.00 1.51 H new ATOM 0 HH TYR A 22 -1.441 2.420 5.057 1.00 0.64 H new ATOM 367 N LYS A 23 1.636 0.791 -1.058 1.00 0.42 N ATOM 368 CA LYS A 23 2.731 0.189 -0.315 1.00 0.51 C ATOM 369 C LYS A 23 3.794 1.242 -0.039 1.00 0.48 C ATOM 370 O LYS A 23 4.432 1.722 -0.973 1.00 0.61 O ATOM 371 CB LYS A 23 3.270 -1.005 -1.106 1.00 0.73 C ATOM 372 CG LYS A 23 4.725 -1.344 -0.776 1.00 1.24 C ATOM 373 CD LYS A 23 5.083 -2.776 -1.175 1.00 1.34 C ATOM 374 CE LYS A 23 4.933 -3.051 -2.682 1.00 1.71 C ATOM 375 NZ LYS A 23 3.550 -3.398 -3.095 1.00 2.92 N ATOM 0 H LYS A 23 1.943 1.426 -1.794 1.00 0.42 H new ATOM 0 HA LYS A 23 2.391 -0.183 0.652 1.00 0.51 H new ATOM 0 HB2 LYS A 23 2.647 -1.876 -0.905 1.00 0.73 H new ATOM 0 HB3 LYS A 23 3.187 -0.793 -2.172 1.00 0.73 H new ATOM 0 HG2 LYS A 23 5.386 -0.648 -1.292 1.00 1.24 H new ATOM 0 HG3 LYS A 23 4.895 -1.212 0.293 1.00 1.24 H new ATOM 0 HD2 LYS A 23 6.111 -2.981 -0.877 1.00 1.34 H new ATOM 0 HD3 LYS A 23 4.447 -3.468 -0.623 1.00 1.34 H new ATOM 0 HE2 LYS A 23 5.257 -2.170 -3.236 1.00 1.71 H new ATOM 0 HE3 LYS A 23 5.600 -3.866 -2.961 1.00 1.71 H new ATOM 0 HZ1 LYS A 23 3.543 -4.346 -3.523 1.00 2.92 H new ATOM 0 HZ2 LYS A 23 2.927 -3.389 -2.263 1.00 2.92 H new ATOM 0 HZ3 LYS A 23 3.210 -2.702 -3.790 1.00 2.92 H new ATOM 389 N MET A 24 3.999 1.560 1.241 1.00 0.48 N ATOM 390 CA MET A 24 5.034 2.476 1.682 1.00 0.46 C ATOM 391 C MET A 24 6.279 1.670 2.045 1.00 0.53 C ATOM 392 O MET A 24 6.297 0.957 3.050 1.00 0.65 O ATOM 393 CB MET A 24 4.527 3.226 2.909 1.00 0.51 C ATOM 394 CG MET A 24 5.592 4.178 3.456 1.00 0.57 C ATOM 395 SD MET A 24 5.027 5.116 4.889 1.00 0.90 S ATOM 396 CE MET A 24 6.613 5.562 5.620 1.00 1.75 C ATOM 0 H MET A 24 3.440 1.180 2.004 1.00 0.48 H new ATOM 0 HA MET A 24 5.280 3.188 0.894 1.00 0.46 H new ATOM 0 HB2 MET A 24 3.631 3.790 2.649 1.00 0.51 H new ATOM 0 HB3 MET A 24 4.242 2.513 3.682 1.00 0.51 H new ATOM 0 HG2 MET A 24 6.478 3.605 3.730 1.00 0.57 H new ATOM 0 HG3 MET A 24 5.891 4.871 2.670 1.00 0.57 H new ATOM 0 HE1 MET A 24 6.445 6.150 6.523 1.00 1.75 H new ATOM 0 HE2 MET A 24 7.164 4.657 5.874 1.00 1.75 H new ATOM 0 HE3 MET A 24 7.190 6.150 4.906 1.00 1.75 H new ATOM 406 N THR A 25 7.324 1.806 1.240 1.00 0.61 N ATOM 407 CA THR A 25 8.645 1.272 1.493 1.00 0.73 C ATOM 408 C THR A 25 9.657 2.425 1.526 1.00 0.59 C ATOM 409 O THR A 25 9.314 3.573 1.263 1.00 0.49 O ATOM 410 CB THR A 25 8.932 0.259 0.380 1.00 0.95 C ATOM 411 OG1 THR A 25 8.319 0.646 -0.840 1.00 1.06 O ATOM 412 CG2 THR A 25 8.368 -1.115 0.735 1.00 1.20 C ATOM 0 H THR A 25 7.266 2.314 0.357 1.00 0.61 H new ATOM 0 HA THR A 25 8.717 0.769 2.457 1.00 0.73 H new ATOM 0 HB THR A 25 10.016 0.222 0.271 1.00 0.95 H new ATOM 0 HG1 THR A 25 7.816 -0.111 -1.208 1.00 1.06 H new ATOM 0 HG21 THR A 25 8.585 -1.816 -0.071 1.00 1.20 H new ATOM 0 HG22 THR A 25 8.827 -1.469 1.658 1.00 1.20 H new ATOM 0 HG23 THR A 25 7.289 -1.041 0.872 1.00 1.20 H new ATOM 420 N MET A 26 10.913 2.140 1.863 1.00 0.73 N ATOM 421 CA MET A 26 11.967 3.143 1.873 1.00 0.73 C ATOM 422 C MET A 26 12.648 3.178 0.516 1.00 0.77 C ATOM 423 O MET A 26 12.677 2.174 -0.190 1.00 0.82 O ATOM 424 CB MET A 26 13.005 2.797 2.941 1.00 0.87 C ATOM 425 CG MET A 26 12.364 2.705 4.329 1.00 1.02 C ATOM 426 SD MET A 26 11.715 1.070 4.760 1.00 2.07 S ATOM 427 CE MET A 26 11.124 1.385 6.431 1.00 2.72 C ATOM 0 H MET A 26 11.225 1.208 2.136 1.00 0.73 H new ATOM 0 HA MET A 26 11.528 4.116 2.093 1.00 0.73 H new ATOM 0 HB2 MET A 26 13.482 1.848 2.694 1.00 0.87 H new ATOM 0 HB3 MET A 26 13.788 3.555 2.949 1.00 0.87 H new ATOM 0 HG2 MET A 26 13.104 2.995 5.075 1.00 1.02 H new ATOM 0 HG3 MET A 26 11.552 3.430 4.387 1.00 1.02 H new ATOM 0 HE1 MET A 26 10.692 0.473 6.842 1.00 2.72 H new ATOM 0 HE2 MET A 26 11.957 1.707 7.057 1.00 2.72 H new ATOM 0 HE3 MET A 26 10.365 2.167 6.407 1.00 2.72 H new ATOM 437 N ARG A 27 13.259 4.310 0.178 1.00 0.89 N ATOM 438 CA ARG A 27 14.245 4.340 -0.887 1.00 1.05 C ATOM 439 C ARG A 27 15.574 3.733 -0.444 1.00 1.12 C ATOM 440 O ARG A 27 16.220 3.021 -1.206 1.00 1.26 O ATOM 441 CB ARG A 27 14.451 5.785 -1.330 1.00 1.23 C ATOM 442 CG ARG A 27 14.757 5.897 -2.825 1.00 1.27 C ATOM 443 CD ARG A 27 13.609 6.603 -3.537 1.00 2.50 C ATOM 444 NE ARG A 27 13.911 6.768 -4.959 1.00 3.55 N ATOM 445 CZ ARG A 27 13.148 7.463 -5.813 1.00 5.20 C ATOM 446 NH1 ARG A 27 12.067 8.120 -5.368 1.00 6.34 N ATOM 447 NH2 ARG A 27 13.479 7.489 -7.110 1.00 6.42 N ATOM 0 H ARG A 27 13.087 5.211 0.625 1.00 0.89 H new ATOM 0 HA ARG A 27 13.875 3.740 -1.718 1.00 1.05 H new ATOM 0 HB2 ARG A 27 13.556 6.364 -1.100 1.00 1.23 H new ATOM 0 HB3 ARG A 27 15.270 6.224 -0.760 1.00 1.23 H new ATOM 0 HG2 ARG A 27 15.684 6.450 -2.975 1.00 1.27 H new ATOM 0 HG3 ARG A 27 14.905 4.904 -3.250 1.00 1.27 H new ATOM 0 HD2 ARG A 27 12.691 6.027 -3.419 1.00 2.50 H new ATOM 0 HD3 ARG A 27 13.435 7.578 -3.081 1.00 2.50 H new ATOM 0 HE ARG A 27 14.755 6.326 -5.323 1.00 3.55 H new ATOM 0 HH11 ARG A 27 11.824 8.091 -4.378 1.00 6.34 H new ATOM 0 HH12 ARG A 27 11.487 8.649 -6.020 1.00 6.34 H new ATOM 0 HH21 ARG A 27 14.303 6.984 -7.436 1.00 6.42 H new ATOM 0 HH22 ARG A 27 12.907 8.014 -7.772 1.00 6.42 H new ATOM 461 N ALA A 28 15.988 4.037 0.788 1.00 1.12 N ATOM 462 CA ALA A 28 17.296 3.652 1.297 1.00 1.23 C ATOM 463 C ALA A 28 17.352 2.163 1.622 1.00 1.33 C ATOM 464 O ALA A 28 18.430 1.578 1.671 1.00 1.54 O ATOM 465 CB ALA A 28 17.608 4.475 2.549 1.00 1.24 C ATOM 0 H ALA A 28 15.421 4.558 1.458 1.00 1.12 H new ATOM 0 HA ALA A 28 18.041 3.849 0.526 1.00 1.23 H new ATOM 0 HB1 ALA A 28 18.587 4.192 2.936 1.00 1.24 H new ATOM 0 HB2 ALA A 28 17.611 5.535 2.296 1.00 1.24 H new ATOM 0 HB3 ALA A 28 16.849 4.285 3.308 1.00 1.24 H new ATOM 471 N ALA A 29 16.189 1.564 1.890 1.00 1.24 N ATOM 472 CA ALA A 29 16.111 0.208 2.413 1.00 1.40 C ATOM 473 C ALA A 29 14.692 -0.349 2.286 1.00 1.29 C ATOM 474 O ALA A 29 14.030 -0.570 3.298 1.00 1.33 O ATOM 475 CB ALA A 29 16.587 0.207 3.875 1.00 1.59 C ATOM 0 H ALA A 29 15.281 2.008 1.749 1.00 1.24 H new ATOM 0 HA ALA A 29 16.760 -0.444 1.828 1.00 1.40 H new ATOM 0 HB1 ALA A 29 16.532 -0.805 4.275 1.00 1.59 H new ATOM 0 HB2 ALA A 29 17.617 0.560 3.923 1.00 1.59 H new ATOM 0 HB3 ALA A 29 15.950 0.866 4.465 1.00 1.59 H new ATOM 481 N PRO A 30 14.203 -0.582 1.058 1.00 1.26 N ATOM 482 CA PRO A 30 12.912 -1.197 0.804 1.00 1.26 C ATOM 483 C PRO A 30 12.941 -2.686 1.160 1.00 1.49 C ATOM 484 O PRO A 30 12.728 -3.544 0.306 1.00 1.68 O ATOM 485 CB PRO A 30 12.616 -0.945 -0.681 1.00 1.30 C ATOM 486 CG PRO A 30 13.965 -0.625 -1.327 1.00 1.40 C ATOM 487 CD PRO A 30 14.913 -0.300 -0.172 1.00 1.34 C ATOM 0 HA PRO A 30 12.122 -0.772 1.423 1.00 1.26 H new ATOM 0 HB2 PRO A 30 12.159 -1.821 -1.143 1.00 1.30 H new ATOM 0 HB3 PRO A 30 11.917 -0.118 -0.805 1.00 1.30 H new ATOM 0 HG2 PRO A 30 14.331 -1.472 -1.907 1.00 1.40 H new ATOM 0 HG3 PRO A 30 13.880 0.218 -2.012 1.00 1.40 H new ATOM 0 HD2 PRO A 30 15.820 -0.900 -0.239 1.00 1.34 H new ATOM 0 HD3 PRO A 30 15.219 0.745 -0.208 1.00 1.34 H new ATOM 495 N MET A 31 13.177 -2.993 2.434 1.00 1.62 N ATOM 496 CA MET A 31 13.157 -4.345 2.951 1.00 1.78 C ATOM 497 C MET A 31 11.746 -4.685 3.414 1.00 1.70 C ATOM 498 O MET A 31 11.269 -5.793 3.182 1.00 1.85 O ATOM 499 CB MET A 31 14.167 -4.453 4.095 1.00 2.05 C ATOM 500 CG MET A 31 14.316 -5.905 4.554 1.00 2.32 C ATOM 501 SD MET A 31 15.569 -6.121 5.834 1.00 3.64 S ATOM 502 CE MET A 31 15.443 -7.899 6.107 1.00 3.83 C ATOM 0 H MET A 31 13.391 -2.291 3.142 1.00 1.62 H new ATOM 0 HA MET A 31 13.438 -5.059 2.177 1.00 1.78 H new ATOM 0 HB2 MET A 31 15.134 -4.069 3.770 1.00 2.05 H new ATOM 0 HB3 MET A 31 13.843 -3.834 4.932 1.00 2.05 H new ATOM 0 HG2 MET A 31 13.357 -6.261 4.930 1.00 2.32 H new ATOM 0 HG3 MET A 31 14.572 -6.526 3.696 1.00 2.32 H new ATOM 0 HE1 MET A 31 16.156 -8.201 6.875 1.00 3.83 H new ATOM 0 HE2 MET A 31 14.433 -8.146 6.432 1.00 3.83 H new ATOM 0 HE3 MET A 31 15.665 -8.426 5.179 1.00 3.83 H new ATOM 512 N VAL A 32 11.089 -3.737 4.094 1.00 1.61 N ATOM 513 CA VAL A 32 9.794 -3.954 4.715 1.00 1.68 C ATOM 514 C VAL A 32 8.796 -2.915 4.199 1.00 1.42 C ATOM 515 O VAL A 32 9.082 -1.718 4.258 1.00 1.19 O ATOM 516 CB VAL A 32 9.923 -3.900 6.247 1.00 1.98 C ATOM 517 CG1 VAL A 32 8.575 -4.217 6.909 1.00 2.18 C ATOM 518 CG2 VAL A 32 10.963 -4.922 6.729 1.00 2.27 C ATOM 0 H VAL A 32 11.452 -2.793 4.225 1.00 1.61 H new ATOM 0 HA VAL A 32 9.423 -4.944 4.450 1.00 1.68 H new ATOM 0 HB VAL A 32 10.239 -2.894 6.525 1.00 1.98 H new ATOM 0 HG11 VAL A 32 8.683 -4.175 7.993 1.00 2.18 H new ATOM 0 HG12 VAL A 32 7.832 -3.486 6.590 1.00 2.18 H new ATOM 0 HG13 VAL A 32 8.251 -5.216 6.615 1.00 2.18 H new ATOM 0 HG21 VAL A 32 11.045 -4.874 7.815 1.00 2.27 H new ATOM 0 HG22 VAL A 32 10.653 -5.924 6.433 1.00 2.27 H new ATOM 0 HG23 VAL A 32 11.931 -4.695 6.282 1.00 2.27 H new ATOM 528 N PRO A 33 7.617 -3.343 3.719 1.00 1.55 N ATOM 529 CA PRO A 33 6.472 -2.469 3.588 1.00 1.43 C ATOM 530 C PRO A 33 6.005 -2.119 4.997 1.00 1.33 C ATOM 531 O PRO A 33 5.286 -2.894 5.627 1.00 1.66 O ATOM 532 CB PRO A 33 5.437 -3.249 2.773 1.00 1.74 C ATOM 533 CG PRO A 33 5.843 -4.722 2.873 1.00 2.03 C ATOM 534 CD PRO A 33 7.265 -4.722 3.434 1.00 1.92 C ATOM 0 HA PRO A 33 6.675 -1.529 3.075 1.00 1.43 H new ATOM 0 HB2 PRO A 33 4.433 -3.094 3.167 1.00 1.74 H new ATOM 0 HB3 PRO A 33 5.427 -2.917 1.735 1.00 1.74 H new ATOM 0 HG2 PRO A 33 5.165 -5.272 3.526 1.00 2.03 H new ATOM 0 HG3 PRO A 33 5.807 -5.205 1.897 1.00 2.03 H new ATOM 0 HD2 PRO A 33 7.321 -5.328 4.339 1.00 1.92 H new ATOM 0 HD3 PRO A 33 7.961 -5.156 2.716 1.00 1.92 H new ATOM 542 N VAL A 34 6.410 -0.946 5.489 1.00 1.07 N ATOM 543 CA VAL A 34 6.261 -0.585 6.892 1.00 1.16 C ATOM 544 C VAL A 34 4.864 -0.042 7.193 1.00 1.12 C ATOM 545 O VAL A 34 4.328 -0.312 8.267 1.00 1.28 O ATOM 546 CB VAL A 34 7.389 0.370 7.307 1.00 1.35 C ATOM 547 CG1 VAL A 34 7.165 1.787 6.772 1.00 1.34 C ATOM 548 CG2 VAL A 34 7.547 0.386 8.833 1.00 2.43 C ATOM 0 H VAL A 34 6.850 -0.222 4.921 1.00 1.07 H new ATOM 0 HA VAL A 34 6.355 -1.483 7.503 1.00 1.16 H new ATOM 0 HB VAL A 34 8.312 -0.002 6.862 1.00 1.35 H new ATOM 0 HG11 VAL A 34 7.986 2.430 7.089 1.00 1.34 H new ATOM 0 HG12 VAL A 34 7.123 1.762 5.683 1.00 1.34 H new ATOM 0 HG13 VAL A 34 6.226 2.179 7.163 1.00 1.34 H new ATOM 0 HG21 VAL A 34 8.351 1.068 9.108 1.00 2.43 H new ATOM 0 HG22 VAL A 34 6.616 0.719 9.292 1.00 2.43 H new ATOM 0 HG23 VAL A 34 7.786 -0.618 9.185 1.00 2.43 H new ATOM 558 N LYS A 35 4.244 0.653 6.239 1.00 1.08 N ATOM 559 CA LYS A 35 2.823 0.935 6.218 1.00 1.07 C ATOM 560 C LYS A 35 2.233 0.364 4.931 1.00 1.18 C ATOM 561 O LYS A 35 2.936 0.181 3.933 1.00 2.25 O ATOM 562 CB LYS A 35 2.587 2.441 6.342 1.00 1.09 C ATOM 563 CG LYS A 35 3.102 2.992 7.677 1.00 1.58 C ATOM 564 CD LYS A 35 2.362 2.326 8.840 1.00 1.41 C ATOM 565 CE LYS A 35 2.445 3.179 10.111 1.00 1.74 C ATOM 566 NZ LYS A 35 1.810 2.509 11.264 1.00 2.76 N ATOM 0 H LYS A 35 4.740 1.044 5.438 1.00 1.08 H new ATOM 0 HA LYS A 35 2.324 0.464 7.065 1.00 1.07 H new ATOM 0 HB2 LYS A 35 3.085 2.955 5.520 1.00 1.09 H new ATOM 0 HB3 LYS A 35 1.521 2.650 6.250 1.00 1.09 H new ATOM 0 HG2 LYS A 35 4.173 2.811 7.765 1.00 1.58 H new ATOM 0 HG3 LYS A 35 2.957 4.072 7.714 1.00 1.58 H new ATOM 0 HD2 LYS A 35 1.317 2.172 8.570 1.00 1.41 H new ATOM 0 HD3 LYS A 35 2.790 1.342 9.031 1.00 1.41 H new ATOM 0 HE2 LYS A 35 3.490 3.387 10.342 1.00 1.74 H new ATOM 0 HE3 LYS A 35 1.960 4.139 9.936 1.00 1.74 H new ATOM 0 HZ1 LYS A 35 1.887 3.117 12.104 1.00 2.76 H new ATOM 0 HZ2 LYS A 35 0.807 2.333 11.054 1.00 2.76 H new ATOM 0 HZ3 LYS A 35 2.289 1.604 11.447 1.00 2.76 H new ATOM 580 N ARG A 36 0.944 0.030 4.986 1.00 1.08 N ATOM 581 CA ARG A 36 0.308 -0.817 4.003 1.00 0.93 C ATOM 582 C ARG A 36 -1.195 -0.736 4.211 1.00 0.96 C ATOM 583 O ARG A 36 -1.646 -0.717 5.353 1.00 1.38 O ATOM 584 CB ARG A 36 0.771 -2.270 4.206 1.00 1.11 C ATOM 585 CG ARG A 36 1.212 -2.864 2.869 1.00 1.16 C ATOM 586 CD ARG A 36 1.605 -4.331 3.050 1.00 1.69 C ATOM 587 NE ARG A 36 2.215 -4.893 1.841 1.00 1.81 N ATOM 588 CZ ARG A 36 1.550 -5.438 0.812 1.00 2.32 C ATOM 589 NH1 ARG A 36 0.227 -5.315 0.701 1.00 3.52 N ATOM 590 NH2 ARG A 36 2.229 -6.115 -0.113 1.00 2.80 N ATOM 0 H ARG A 36 0.315 0.347 5.724 1.00 1.08 H new ATOM 0 HA ARG A 36 0.571 -0.493 2.996 1.00 0.93 H new ATOM 0 HB2 ARG A 36 1.595 -2.303 4.918 1.00 1.11 H new ATOM 0 HB3 ARG A 36 -0.039 -2.864 4.629 1.00 1.11 H new ATOM 0 HG2 ARG A 36 0.404 -2.783 2.142 1.00 1.16 H new ATOM 0 HG3 ARG A 36 2.056 -2.300 2.472 1.00 1.16 H new ATOM 0 HD2 ARG A 36 2.304 -4.418 3.882 1.00 1.69 H new ATOM 0 HD3 ARG A 36 0.721 -4.912 3.313 1.00 1.69 H new ATOM 0 HE ARG A 36 3.233 -4.867 1.777 1.00 1.81 H new ATOM 0 HH11 ARG A 36 -0.298 -4.799 1.407 1.00 3.52 H new ATOM 0 HH12 ARG A 36 -0.260 -5.737 -0.090 1.00 3.52 H new ATOM 0 HH21 ARG A 36 3.241 -6.213 -0.033 1.00 2.80 H new ATOM 0 HH22 ARG A 36 1.737 -6.535 -0.901 1.00 2.80 H new ATOM 604 N GLY A 37 -1.952 -0.731 3.117 1.00 0.71 N ATOM 605 CA GLY A 37 -3.395 -0.837 3.164 1.00 0.84 C ATOM 606 C GLY A 37 -3.986 -0.012 2.037 1.00 0.55 C ATOM 607 O GLY A 37 -3.420 0.034 0.940 1.00 0.56 O ATOM 0 H GLY A 37 -1.574 -0.653 2.173 1.00 0.71 H new ATOM 0 HA2 GLY A 37 -3.700 -1.879 3.068 1.00 0.84 H new ATOM 0 HA3 GLY A 37 -3.768 -0.483 4.125 1.00 0.84 H new ATOM 611 N CYS A 38 -5.121 0.625 2.329 1.00 0.49 N ATOM 612 CA CYS A 38 -5.936 1.310 1.347 1.00 0.39 C ATOM 613 C CYS A 38 -5.941 2.802 1.641 1.00 0.40 C ATOM 614 O CYS A 38 -5.764 3.241 2.786 1.00 0.51 O ATOM 615 CB CYS A 38 -7.359 0.740 1.324 1.00 0.34 C ATOM 616 SG CYS A 38 -7.487 -1.069 1.329 1.00 0.72 S ATOM 0 H CYS A 38 -5.499 0.675 3.275 1.00 0.49 H new ATOM 0 HA CYS A 38 -5.509 1.152 0.356 1.00 0.39 H new ATOM 0 HB2 CYS A 38 -7.898 1.126 2.189 1.00 0.34 H new ATOM 0 HB3 CYS A 38 -7.867 1.119 0.437 1.00 0.34 H new ATOM 621 N ILE A 39 -6.144 3.599 0.597 1.00 0.34 N ATOM 622 CA ILE A 39 -6.050 5.035 0.699 1.00 0.37 C ATOM 623 C ILE A 39 -7.026 5.626 -0.312 1.00 0.38 C ATOM 624 O ILE A 39 -7.511 4.905 -1.187 1.00 0.39 O ATOM 625 CB ILE A 39 -4.569 5.444 0.593 1.00 0.31 C ATOM 626 CG1 ILE A 39 -4.364 6.940 0.865 1.00 0.45 C ATOM 627 CG2 ILE A 39 -3.923 4.989 -0.719 1.00 0.27 C ATOM 628 CD1 ILE A 39 -2.895 7.306 1.089 1.00 0.50 C ATOM 0 H ILE A 39 -6.377 3.261 -0.337 1.00 0.34 H new ATOM 0 HA ILE A 39 -6.357 5.445 1.661 1.00 0.37 H new ATOM 0 HB ILE A 39 -4.043 4.910 1.384 1.00 0.31 H new ATOM 0 HG12 ILE A 39 -4.753 7.514 0.024 1.00 0.45 H new ATOM 0 HG13 ILE A 39 -4.943 7.228 1.742 1.00 0.45 H new ATOM 0 HG21 ILE A 39 -2.880 5.304 -0.739 1.00 0.27 H new ATOM 0 HG22 ILE A 39 -3.975 3.903 -0.793 1.00 0.27 H new ATOM 0 HG23 ILE A 39 -4.454 5.436 -1.560 1.00 0.27 H new ATOM 0 HD11 ILE A 39 -2.811 8.376 1.277 1.00 0.50 H new ATOM 0 HD12 ILE A 39 -2.510 6.756 1.948 1.00 0.50 H new ATOM 0 HD13 ILE A 39 -2.316 7.047 0.203 1.00 0.50 H new ATOM 640 N ASP A 40 -7.369 6.899 -0.136 1.00 0.42 N ATOM 641 CA ASP A 40 -8.319 7.619 -0.959 1.00 0.44 C ATOM 642 C ASP A 40 -7.697 7.930 -2.316 1.00 0.43 C ATOM 643 O ASP A 40 -8.286 7.599 -3.343 1.00 0.51 O ATOM 644 CB ASP A 40 -8.777 8.896 -0.237 1.00 0.53 C ATOM 645 CG ASP A 40 -7.640 9.842 0.137 1.00 2.12 C ATOM 646 OD1 ASP A 40 -6.513 9.327 0.323 1.00 3.51 O ATOM 647 OD2 ASP A 40 -7.911 11.056 0.218 1.00 2.85 O ATOM 0 H ASP A 40 -6.976 7.472 0.611 1.00 0.42 H new ATOM 0 HA ASP A 40 -9.200 7.000 -1.129 1.00 0.44 H new ATOM 0 HB2 ASP A 40 -9.483 9.428 -0.875 1.00 0.53 H new ATOM 0 HB3 ASP A 40 -9.315 8.615 0.669 1.00 0.53 H new ATOM 652 N VAL A 41 -6.517 8.546 -2.337 1.00 0.44 N ATOM 653 CA VAL A 41 -5.786 8.829 -3.564 1.00 0.51 C ATOM 654 C VAL A 41 -4.380 8.262 -3.434 1.00 0.53 C ATOM 655 O VAL A 41 -3.905 7.997 -2.335 1.00 0.51 O ATOM 656 CB VAL A 41 -5.802 10.338 -3.874 1.00 0.69 C ATOM 657 CG1 VAL A 41 -5.489 11.174 -2.628 1.00 0.77 C ATOM 658 CG2 VAL A 41 -4.859 10.715 -5.032 1.00 0.82 C ATOM 0 H VAL A 41 -6.040 8.864 -1.494 1.00 0.44 H new ATOM 0 HA VAL A 41 -6.268 8.346 -4.414 1.00 0.51 H new ATOM 0 HB VAL A 41 -6.817 10.570 -4.196 1.00 0.69 H new ATOM 0 HG11 VAL A 41 -5.509 12.233 -2.886 1.00 0.77 H new ATOM 0 HG12 VAL A 41 -6.235 10.973 -1.859 1.00 0.77 H new ATOM 0 HG13 VAL A 41 -4.500 10.911 -2.252 1.00 0.77 H new ATOM 0 HG21 VAL A 41 -4.910 11.790 -5.208 1.00 0.82 H new ATOM 0 HG22 VAL A 41 -3.837 10.438 -4.774 1.00 0.82 H new ATOM 0 HG23 VAL A 41 -5.162 10.185 -5.935 1.00 0.82 H new ATOM 668 N CYS A 42 -3.699 8.108 -4.568 1.00 0.60 N ATOM 669 CA CYS A 42 -2.284 7.785 -4.628 1.00 0.59 C ATOM 670 C CYS A 42 -1.472 8.632 -3.636 1.00 0.58 C ATOM 671 O CYS A 42 -1.457 9.860 -3.775 1.00 0.63 O ATOM 672 CB CYS A 42 -1.791 8.059 -6.055 1.00 0.69 C ATOM 673 SG CYS A 42 -0.284 7.206 -6.609 1.00 0.70 S ATOM 0 H CYS A 42 -4.129 8.207 -5.487 1.00 0.60 H new ATOM 0 HA CYS A 42 -2.147 6.737 -4.361 1.00 0.59 H new ATOM 0 HB2 CYS A 42 -2.595 7.799 -6.743 1.00 0.69 H new ATOM 0 HB3 CYS A 42 -1.623 9.132 -6.151 1.00 0.69 H new ATOM 678 N PRO A 43 -0.782 8.027 -2.657 1.00 0.54 N ATOM 679 CA PRO A 43 0.305 8.680 -1.949 1.00 0.63 C ATOM 680 C PRO A 43 1.482 8.873 -2.910 1.00 0.73 C ATOM 681 O PRO A 43 1.493 8.288 -3.993 1.00 0.87 O ATOM 682 CB PRO A 43 0.638 7.779 -0.761 1.00 0.63 C ATOM 683 CG PRO A 43 0.014 6.417 -1.078 1.00 0.53 C ATOM 684 CD PRO A 43 -0.962 6.657 -2.224 1.00 0.48 C ATOM 0 HA PRO A 43 0.046 9.673 -1.582 1.00 0.63 H new ATOM 0 HB2 PRO A 43 1.716 7.693 -0.627 1.00 0.63 H new ATOM 0 HB3 PRO A 43 0.233 8.188 0.165 1.00 0.63 H new ATOM 0 HG2 PRO A 43 0.779 5.694 -1.362 1.00 0.53 H new ATOM 0 HG3 PRO A 43 -0.500 6.011 -0.207 1.00 0.53 H new ATOM 0 HD2 PRO A 43 -0.770 5.965 -3.044 1.00 0.48 H new ATOM 0 HD3 PRO A 43 -1.988 6.488 -1.898 1.00 0.48 H new ATOM 692 N LYS A 44 2.434 9.747 -2.560 1.00 0.85 N ATOM 693 CA LYS A 44 3.356 10.301 -3.546 1.00 0.92 C ATOM 694 C LYS A 44 4.777 9.923 -3.165 1.00 0.88 C ATOM 695 O LYS A 44 5.135 9.931 -1.988 1.00 0.90 O ATOM 696 CB LYS A 44 3.144 11.821 -3.665 1.00 1.09 C ATOM 697 CG LYS A 44 2.351 12.200 -4.934 1.00 1.56 C ATOM 698 CD LYS A 44 1.338 13.325 -4.626 1.00 2.52 C ATOM 699 CE LYS A 44 0.097 12.823 -3.860 1.00 3.59 C ATOM 700 NZ LYS A 44 -0.892 12.175 -4.747 1.00 4.49 N ATOM 0 H LYS A 44 2.582 10.081 -1.608 1.00 0.85 H new ATOM 0 HA LYS A 44 3.163 9.883 -4.534 1.00 0.92 H new ATOM 0 HB2 LYS A 44 2.612 12.182 -2.785 1.00 1.09 H new ATOM 0 HB3 LYS A 44 4.112 12.321 -3.680 1.00 1.09 H new ATOM 0 HG2 LYS A 44 3.038 12.526 -5.715 1.00 1.56 H new ATOM 0 HG3 LYS A 44 1.826 11.325 -5.316 1.00 1.56 H new ATOM 0 HD2 LYS A 44 1.831 14.100 -4.040 1.00 2.52 H new ATOM 0 HD3 LYS A 44 1.020 13.786 -5.561 1.00 2.52 H new ATOM 0 HE2 LYS A 44 0.410 12.116 -3.092 1.00 3.59 H new ATOM 0 HE3 LYS A 44 -0.374 13.662 -3.348 1.00 3.59 H new ATOM 0 HZ1 LYS A 44 -1.337 11.379 -4.247 1.00 4.49 H new ATOM 0 HZ2 LYS A 44 -1.621 12.866 -5.017 1.00 4.49 H new ATOM 0 HZ3 LYS A 44 -0.414 11.824 -5.601 1.00 4.49 H new ATOM 714 N SER A 45 5.570 9.541 -4.164 1.00 0.91 N ATOM 715 CA SER A 45 6.916 9.062 -3.959 1.00 0.91 C ATOM 716 C SER A 45 7.824 10.227 -3.571 1.00 0.91 C ATOM 717 O SER A 45 7.565 11.377 -3.923 1.00 0.90 O ATOM 718 CB SER A 45 7.378 8.353 -5.240 1.00 1.00 C ATOM 719 OG SER A 45 6.682 8.860 -6.368 1.00 2.29 O ATOM 0 H SER A 45 5.285 9.559 -5.143 1.00 0.91 H new ATOM 0 HA SER A 45 6.958 8.344 -3.140 1.00 0.91 H new ATOM 0 HB2 SER A 45 8.451 8.494 -5.374 1.00 1.00 H new ATOM 0 HB3 SER A 45 7.206 7.280 -5.151 1.00 1.00 H new ATOM 0 HG SER A 45 6.989 8.399 -7.176 1.00 2.29 H new ATOM 725 N SER A 46 8.896 9.922 -2.842 1.00 1.04 N ATOM 726 CA SER A 46 9.886 10.893 -2.421 1.00 1.06 C ATOM 727 C SER A 46 11.265 10.243 -2.430 1.00 0.99 C ATOM 728 O SER A 46 11.430 9.095 -2.865 1.00 0.96 O ATOM 729 CB SER A 46 9.529 11.418 -1.030 1.00 1.08 C ATOM 730 OG SER A 46 9.549 10.346 -0.112 1.00 1.01 O ATOM 0 H SER A 46 9.098 8.974 -2.525 1.00 1.04 H new ATOM 0 HA SER A 46 9.900 11.738 -3.109 1.00 1.06 H new ATOM 0 HB2 SER A 46 10.238 12.187 -0.725 1.00 1.08 H new ATOM 0 HB3 SER A 46 8.543 11.882 -1.045 1.00 1.08 H new ATOM 0 HG SER A 46 9.492 9.497 -0.599 1.00 1.01 H new ATOM 736 N LEU A 47 12.278 11.041 -2.086 1.00 1.11 N ATOM 737 CA LEU A 47 13.657 10.599 -2.200 1.00 1.12 C ATOM 738 C LEU A 47 13.886 9.680 -1.013 1.00 0.84 C ATOM 739 O LEU A 47 14.521 8.640 -1.110 1.00 0.84 O ATOM 740 CB LEU A 47 14.578 11.826 -2.251 1.00 1.42 C ATOM 741 CG LEU A 47 16.038 11.588 -1.834 1.00 1.44 C ATOM 742 CD1 LEU A 47 16.256 11.316 -0.351 1.00 1.27 C ATOM 743 CD2 LEU A 47 16.665 10.496 -2.728 1.00 1.51 C ATOM 0 H LEU A 47 12.164 11.990 -1.729 1.00 1.11 H new ATOM 0 HA LEU A 47 13.877 10.048 -3.114 1.00 1.12 H new ATOM 0 HB2 LEU A 47 14.570 12.220 -3.267 1.00 1.42 H new ATOM 0 HB3 LEU A 47 14.158 12.598 -1.607 1.00 1.42 H new ATOM 0 HG LEU A 47 16.557 12.533 -1.993 1.00 1.44 H new ATOM 0 HD11 LEU A 47 17.318 11.162 -0.162 1.00 1.27 H new ATOM 0 HD12 LEU A 47 15.904 12.168 0.231 1.00 1.27 H new ATOM 0 HD13 LEU A 47 15.702 10.424 -0.060 1.00 1.27 H new ATOM 0 HD21 LEU A 47 17.700 10.331 -2.429 1.00 1.51 H new ATOM 0 HD22 LEU A 47 16.103 9.569 -2.618 1.00 1.51 H new ATOM 0 HD23 LEU A 47 16.635 10.817 -3.769 1.00 1.51 H new ATOM 755 N LEU A 48 13.301 10.080 0.116 1.00 0.81 N ATOM 756 CA LEU A 48 13.337 9.328 1.346 1.00 0.80 C ATOM 757 C LEU A 48 12.426 8.106 1.232 1.00 0.72 C ATOM 758 O LEU A 48 12.889 6.973 1.397 1.00 0.88 O ATOM 759 CB LEU A 48 12.921 10.240 2.507 1.00 1.16 C ATOM 760 CG LEU A 48 13.862 11.441 2.713 1.00 1.93 C ATOM 761 CD1 LEU A 48 13.266 12.384 3.762 1.00 2.55 C ATOM 762 CD2 LEU A 48 15.261 10.989 3.154 1.00 2.91 C ATOM 0 H LEU A 48 12.782 10.955 0.191 1.00 0.81 H new ATOM 0 HA LEU A 48 14.348 8.969 1.539 1.00 0.80 H new ATOM 0 HB2 LEU A 48 11.911 10.607 2.326 1.00 1.16 H new ATOM 0 HB3 LEU A 48 12.887 9.653 3.425 1.00 1.16 H new ATOM 0 HG LEU A 48 13.963 11.962 1.761 1.00 1.93 H new ATOM 0 HD11 LEU A 48 13.932 13.234 3.908 1.00 2.55 H new ATOM 0 HD12 LEU A 48 12.294 12.739 3.421 1.00 2.55 H new ATOM 0 HD13 LEU A 48 13.147 11.851 4.705 1.00 2.55 H new ATOM 0 HD21 LEU A 48 15.899 11.862 3.290 1.00 2.91 H new ATOM 0 HD22 LEU A 48 15.187 10.443 4.095 1.00 2.91 H new ATOM 0 HD23 LEU A 48 15.691 10.341 2.391 1.00 2.91 H new ATOM 774 N ILE A 49 11.145 8.310 0.930 1.00 0.61 N ATOM 775 CA ILE A 49 10.137 7.267 1.051 1.00 0.51 C ATOM 776 C ILE A 49 9.615 6.894 -0.331 1.00 0.54 C ATOM 777 O ILE A 49 9.278 7.777 -1.126 1.00 0.79 O ATOM 778 CB ILE A 49 9.016 7.753 1.974 1.00 0.70 C ATOM 779 CG1 ILE A 49 9.574 8.043 3.380 1.00 0.96 C ATOM 780 CG2 ILE A 49 7.901 6.705 2.045 1.00 0.68 C ATOM 781 CD1 ILE A 49 8.648 8.968 4.171 1.00 2.13 C ATOM 0 H ILE A 49 10.781 9.202 0.596 1.00 0.61 H new ATOM 0 HA ILE A 49 10.572 6.370 1.491 1.00 0.51 H new ATOM 0 HB ILE A 49 8.600 8.676 1.570 1.00 0.70 H new ATOM 0 HG12 ILE A 49 9.703 7.106 3.922 1.00 0.96 H new ATOM 0 HG13 ILE A 49 10.560 8.500 3.294 1.00 0.96 H new ATOM 0 HG21 ILE A 49 7.109 7.061 2.704 1.00 0.68 H new ATOM 0 HG22 ILE A 49 7.495 6.537 1.047 1.00 0.68 H new ATOM 0 HG23 ILE A 49 8.304 5.770 2.434 1.00 0.68 H new ATOM 0 HD11 ILE A 49 9.073 9.151 5.158 1.00 2.13 H new ATOM 0 HD12 ILE A 49 8.540 9.914 3.641 1.00 2.13 H new ATOM 0 HD13 ILE A 49 7.670 8.499 4.278 1.00 2.13 H new ATOM 793 N LYS A 50 9.523 5.588 -0.600 1.00 0.49 N ATOM 794 CA LYS A 50 9.060 5.076 -1.870 1.00 0.66 C ATOM 795 C LYS A 50 7.637 4.579 -1.670 1.00 0.55 C ATOM 796 O LYS A 50 7.343 3.859 -0.717 1.00 0.62 O ATOM 797 CB LYS A 50 10.009 3.980 -2.370 1.00 0.89 C ATOM 798 CG LYS A 50 9.309 3.041 -3.363 1.00 1.06 C ATOM 799 CD LYS A 50 10.334 2.212 -4.148 1.00 1.74 C ATOM 800 CE LYS A 50 10.928 1.096 -3.289 1.00 3.62 C ATOM 801 NZ LYS A 50 9.889 0.128 -2.896 1.00 4.73 N ATOM 0 H LYS A 50 9.772 4.860 0.070 1.00 0.49 H new ATOM 0 HA LYS A 50 9.056 5.849 -2.639 1.00 0.66 H new ATOM 0 HB2 LYS A 50 10.875 4.437 -2.848 1.00 0.89 H new ATOM 0 HB3 LYS A 50 10.380 3.404 -1.522 1.00 0.89 H new ATOM 0 HG2 LYS A 50 8.632 2.376 -2.826 1.00 1.06 H new ATOM 0 HG3 LYS A 50 8.701 3.624 -4.054 1.00 1.06 H new ATOM 0 HD2 LYS A 50 9.857 1.780 -5.028 1.00 1.74 H new ATOM 0 HD3 LYS A 50 11.133 2.862 -4.505 1.00 1.74 H new ATOM 0 HE2 LYS A 50 11.716 0.585 -3.842 1.00 3.62 H new ATOM 0 HE3 LYS A 50 11.389 1.523 -2.398 1.00 3.62 H new ATOM 0 HZ1 LYS A 50 10.337 -0.769 -2.619 1.00 4.73 H new ATOM 0 HZ2 LYS A 50 9.347 0.507 -2.093 1.00 4.73 H new ATOM 0 HZ3 LYS A 50 9.248 -0.038 -3.698 1.00 4.73 H new ATOM 815 N TYR A 51 6.771 4.937 -2.610 1.00 0.71 N ATOM 816 CA TYR A 51 5.374 4.570 -2.601 1.00 0.54 C ATOM 817 C TYR A 51 5.031 3.888 -3.913 1.00 0.57 C ATOM 818 O TYR A 51 5.670 4.151 -4.932 1.00 0.76 O ATOM 819 CB TYR A 51 4.537 5.833 -2.416 1.00 0.65 C ATOM 820 CG TYR A 51 4.264 6.152 -0.969 1.00 0.62 C ATOM 821 CD1 TYR A 51 3.280 5.420 -0.284 1.00 1.93 C ATOM 822 CD2 TYR A 51 4.984 7.160 -0.304 1.00 1.83 C ATOM 823 CE1 TYR A 51 2.940 5.771 1.031 1.00 2.05 C ATOM 824 CE2 TYR A 51 4.673 7.479 1.027 1.00 1.79 C ATOM 825 CZ TYR A 51 3.640 6.794 1.689 1.00 0.86 C ATOM 826 OH TYR A 51 3.294 7.126 2.962 1.00 1.06 O ATOM 0 H TYR A 51 7.034 5.504 -3.416 1.00 0.71 H new ATOM 0 HA TYR A 51 5.164 3.880 -1.784 1.00 0.54 H new ATOM 0 HB2 TYR A 51 5.053 6.675 -2.877 1.00 0.65 H new ATOM 0 HB3 TYR A 51 3.589 5.714 -2.941 1.00 0.65 H new ATOM 0 HD1 TYR A 51 2.787 4.590 -0.768 1.00 1.93 H new ATOM 0 HD2 TYR A 51 5.775 7.688 -0.816 1.00 1.83 H new ATOM 0 HE1 TYR A 51 2.139 5.253 1.537 1.00 2.05 H new ATOM 0 HE2 TYR A 51 5.227 8.250 1.542 1.00 1.79 H new ATOM 0 HH TYR A 51 3.781 6.556 3.593 1.00 1.06 H new ATOM 836 N MET A 52 4.009 3.036 -3.873 1.00 0.53 N ATOM 837 CA MET A 52 3.301 2.563 -5.048 1.00 0.65 C ATOM 838 C MET A 52 1.808 2.725 -4.812 1.00 0.55 C ATOM 839 O MET A 52 1.389 2.856 -3.660 1.00 0.98 O ATOM 840 CB MET A 52 3.616 1.091 -5.293 1.00 1.05 C ATOM 841 CG MET A 52 5.092 0.893 -5.619 1.00 1.61 C ATOM 842 SD MET A 52 5.467 -0.809 -6.078 1.00 2.79 S ATOM 843 CE MET A 52 7.227 -0.649 -6.425 1.00 4.03 C ATOM 0 H MET A 52 3.646 2.650 -3.001 1.00 0.53 H new ATOM 0 HA MET A 52 3.612 3.140 -5.919 1.00 0.65 H new ATOM 0 HB2 MET A 52 3.354 0.508 -4.410 1.00 1.05 H new ATOM 0 HB3 MET A 52 3.005 0.717 -6.115 1.00 1.05 H new ATOM 0 HG2 MET A 52 5.374 1.558 -6.435 1.00 1.61 H new ATOM 0 HG3 MET A 52 5.694 1.175 -4.755 1.00 1.61 H new ATOM 0 HE1 MET A 52 7.628 -1.617 -6.727 1.00 4.03 H new ATOM 0 HE2 MET A 52 7.375 0.072 -7.229 1.00 4.03 H new ATOM 0 HE3 MET A 52 7.745 -0.305 -5.529 1.00 4.03 H new ATOM 853 N CYS A 53 1.032 2.683 -5.899 1.00 0.64 N ATOM 854 CA CYS A 53 -0.423 2.731 -5.901 1.00 0.56 C ATOM 855 C CYS A 53 -0.915 1.836 -7.035 1.00 0.58 C ATOM 856 O CYS A 53 -0.153 1.520 -7.947 1.00 0.65 O ATOM 857 CB CYS A 53 -0.944 4.149 -6.189 1.00 0.53 C ATOM 858 SG CYS A 53 0.012 5.494 -5.456 1.00 0.61 S ATOM 0 H CYS A 53 1.423 2.612 -6.839 1.00 0.64 H new ATOM 0 HA CYS A 53 -0.780 2.412 -4.922 1.00 0.56 H new ATOM 0 HB2 CYS A 53 -0.973 4.294 -7.269 1.00 0.53 H new ATOM 0 HB3 CYS A 53 -1.971 4.219 -5.830 1.00 0.53 H new ATOM 863 N CYS A 54 -2.195 1.498 -7.002 1.00 0.60 N ATOM 864 CA CYS A 54 -2.900 0.591 -7.901 1.00 0.62 C ATOM 865 C CYS A 54 -4.410 0.778 -7.656 1.00 0.64 C ATOM 866 O CYS A 54 -4.778 1.113 -6.528 1.00 0.56 O ATOM 867 CB CYS A 54 -2.339 -0.896 -7.831 1.00 0.72 C ATOM 868 SG CYS A 54 -2.034 -1.925 -6.326 1.00 0.68 S ATOM 0 H CYS A 54 -2.818 1.880 -6.291 1.00 0.60 H new ATOM 0 HA CYS A 54 -2.716 0.836 -8.947 1.00 0.62 H new ATOM 0 HB2 CYS A 54 -3.018 -1.486 -8.446 1.00 0.72 H new ATOM 0 HB3 CYS A 54 -1.383 -0.864 -8.353 1.00 0.72 H new ATOM 873 N ASN A 55 -5.217 0.084 -8.478 1.00 0.68 N ATOM 874 CA ASN A 55 -6.584 -0.343 -8.063 1.00 0.59 C ATOM 875 C ASN A 55 -7.120 -1.684 -8.652 1.00 0.65 C ATOM 876 O ASN A 55 -7.920 -1.749 -9.620 1.00 0.75 O ATOM 877 CB ASN A 55 -7.505 0.792 -8.409 1.00 0.59 C ATOM 878 CG ASN A 55 -7.198 1.210 -9.842 1.00 0.66 C ATOM 879 OD1 ASN A 55 -6.341 2.055 -10.081 1.00 1.53 O ATOM 880 ND2 ASN A 55 -7.801 0.542 -10.812 1.00 1.70 N ATOM 0 H ASN A 55 -4.959 -0.195 -9.425 1.00 0.68 H new ATOM 0 HA ASN A 55 -6.536 -0.562 -6.996 1.00 0.59 H new ATOM 0 HB2 ASN A 55 -8.546 0.484 -8.314 1.00 0.59 H new ATOM 0 HB3 ASN A 55 -7.357 1.628 -7.726 1.00 0.59 H new ATOM 0 HD21 ASN A 55 -7.557 0.725 -11.785 1.00 1.70 H new ATOM 0 HD22 ASN A 55 -8.510 -0.156 -10.586 1.00 1.70 H new ATOM 887 N THR A 56 -6.789 -2.764 -7.933 1.00 0.65 N ATOM 888 CA THR A 56 -6.956 -4.199 -8.282 1.00 0.68 C ATOM 889 C THR A 56 -6.795 -5.246 -7.131 1.00 0.64 C ATOM 890 O THR A 56 -6.087 -5.023 -6.149 1.00 0.61 O ATOM 891 CB THR A 56 -5.976 -4.508 -9.428 1.00 0.85 C ATOM 892 OG1 THR A 56 -4.796 -3.736 -9.280 1.00 0.97 O ATOM 893 CG2 THR A 56 -6.581 -4.121 -10.775 1.00 0.99 C ATOM 0 H THR A 56 -6.361 -2.658 -7.013 1.00 0.65 H new ATOM 0 HA THR A 56 -8.003 -4.316 -8.560 1.00 0.68 H new ATOM 0 HB THR A 56 -5.761 -5.576 -9.392 1.00 0.85 H new ATOM 0 HG1 THR A 56 -4.178 -3.940 -10.012 1.00 0.97 H new ATOM 0 HG21 THR A 56 -5.872 -4.348 -11.571 1.00 0.99 H new ATOM 0 HG22 THR A 56 -7.500 -4.684 -10.936 1.00 0.99 H new ATOM 0 HG23 THR A 56 -6.804 -3.054 -10.781 1.00 0.99 H new ATOM 901 N ASN A 57 -7.469 -6.412 -7.248 1.00 0.68 N ATOM 902 CA ASN A 57 -7.593 -7.437 -6.197 1.00 0.71 C ATOM 903 C ASN A 57 -6.242 -8.042 -5.827 1.00 0.75 C ATOM 904 O ASN A 57 -5.711 -8.839 -6.597 1.00 0.85 O ATOM 905 CB ASN A 57 -8.532 -8.580 -6.628 1.00 0.79 C ATOM 906 CG ASN A 57 -8.828 -9.512 -5.450 1.00 1.59 C ATOM 907 OD1 ASN A 57 -9.816 -9.333 -4.744 1.00 2.43 O ATOM 908 ND2 ASN A 57 -7.978 -10.506 -5.203 1.00 2.97 N ATOM 0 H ASN A 57 -7.956 -6.670 -8.106 1.00 0.68 H new ATOM 0 HA ASN A 57 -8.009 -6.925 -5.329 1.00 0.71 H new ATOM 0 HB2 ASN A 57 -9.464 -8.166 -7.013 1.00 0.79 H new ATOM 0 HB3 ASN A 57 -8.075 -9.146 -7.440 1.00 0.79 H new ATOM 0 HD21 ASN A 57 -8.143 -11.134 -4.416 1.00 2.97 H new ATOM 0 HD22 ASN A 57 -7.162 -10.640 -5.800 1.00 2.97 H new ATOM 915 N LYS A 58 -5.715 -7.719 -4.644 1.00 0.75 N ATOM 916 CA LYS A 58 -4.425 -8.230 -4.196 1.00 0.84 C ATOM 917 C LYS A 58 -3.329 -7.907 -5.217 1.00 0.95 C ATOM 918 O LYS A 58 -2.402 -8.691 -5.410 1.00 0.99 O ATOM 919 CB LYS A 58 -4.524 -9.724 -3.860 1.00 0.85 C ATOM 920 CG LYS A 58 -5.504 -9.938 -2.696 1.00 0.87 C ATOM 921 CD LYS A 58 -4.785 -10.435 -1.439 1.00 1.51 C ATOM 922 CE LYS A 58 -4.373 -11.908 -1.588 1.00 1.89 C ATOM 923 NZ LYS A 58 -3.635 -12.383 -0.403 1.00 2.51 N ATOM 0 H LYS A 58 -6.171 -7.099 -3.975 1.00 0.75 H new ATOM 0 HA LYS A 58 -4.139 -7.726 -3.273 1.00 0.84 H new ATOM 0 HB2 LYS A 58 -4.859 -10.280 -4.735 1.00 0.85 H new ATOM 0 HB3 LYS A 58 -3.540 -10.111 -3.594 1.00 0.85 H new ATOM 0 HG2 LYS A 58 -6.018 -9.003 -2.476 1.00 0.87 H new ATOM 0 HG3 LYS A 58 -6.266 -10.660 -2.989 1.00 0.87 H new ATOM 0 HD2 LYS A 58 -3.902 -9.823 -1.255 1.00 1.51 H new ATOM 0 HD3 LYS A 58 -5.438 -10.322 -0.573 1.00 1.51 H new ATOM 0 HE2 LYS A 58 -5.261 -12.523 -1.736 1.00 1.89 H new ATOM 0 HE3 LYS A 58 -3.752 -12.026 -2.476 1.00 1.89 H new ATOM 0 HZ1 LYS A 58 -2.871 -13.021 -0.703 1.00 2.51 H new ATOM 0 HZ2 LYS A 58 -3.229 -11.570 0.102 1.00 2.51 H new ATOM 0 HZ3 LYS A 58 -4.284 -12.893 0.229 1.00 2.51 H new ATOM 937 N CYS A 59 -3.411 -6.719 -5.824 1.00 1.06 N ATOM 938 CA CYS A 59 -2.308 -6.164 -6.605 1.00 1.16 C ATOM 939 C CYS A 59 -1.115 -5.872 -5.708 1.00 1.22 C ATOM 940 O CYS A 59 0.030 -5.960 -6.146 1.00 1.55 O ATOM 941 CB CYS A 59 -2.743 -4.886 -7.331 1.00 1.25 C ATOM 942 SG CYS A 59 -3.411 -3.510 -6.328 1.00 1.78 S ATOM 0 H CYS A 59 -4.237 -6.122 -5.787 1.00 1.06 H new ATOM 0 HA CYS A 59 -2.017 -6.904 -7.350 1.00 1.16 H new ATOM 0 HB2 CYS A 59 -1.884 -4.508 -7.885 1.00 1.25 H new ATOM 0 HB3 CYS A 59 -3.500 -5.161 -8.066 1.00 1.25 H new ATOM 947 N ASN A 60 -1.397 -5.496 -4.462 1.00 1.12 N ATOM 948 CA ASN A 60 -0.406 -5.071 -3.501 1.00 1.19 C ATOM 949 C ASN A 60 -0.209 -6.156 -2.443 1.00 1.63 C ATOM 950 O ASN A 60 -1.004 -6.229 -1.500 1.00 2.65 O ATOM 951 CB ASN A 60 -0.886 -3.765 -2.884 1.00 1.28 C ATOM 952 CG ASN A 60 0.002 -3.346 -1.730 1.00 1.46 C ATOM 953 OD1 ASN A 60 1.229 -3.432 -1.812 1.00 2.65 O ATOM 954 ND2 ASN A 60 -0.615 -2.876 -0.653 1.00 1.30 N ATOM 0 H ASN A 60 -2.348 -5.482 -4.093 1.00 1.12 H new ATOM 0 HA ASN A 60 0.560 -4.909 -3.980 1.00 1.19 H new ATOM 0 HB2 ASN A 60 -0.894 -2.983 -3.643 1.00 1.28 H new ATOM 0 HB3 ASN A 60 -1.912 -3.880 -2.534 1.00 1.28 H new ATOM 0 HD21 ASN A 60 -0.071 -2.567 0.153 1.00 1.30 H new ATOM 0 HD22 ASN A 60 -1.633 -2.824 -0.631 1.00 1.30 H new