USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 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= 2.03 K(o=3.2,f=-8.9!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ -162:sc= 1.17 (180deg=0) USER MOD Set 2.1: A 24 MET CE :methyl 167:sc= -0.0493 (180deg=-0.039) USER MOD Set 2.2: A 51 TYR OH : rot 180:sc=-0.00576 USER MOD Single : A 1 LEU N :NH3+ -108:sc= 0.102 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -157:sc= 0.201 (180deg=0.0533) USER MOD Single : A 5 GLN : amide:sc= 0.289 K(o=0.29,f=-0.77) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.524 K(o=-0.52,f=-2.8!) USER MOD Single : A 22 TYR OH : rot 30:sc= -0.0203 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 62:sc= 0.941 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+ -179:sc= 0 (180deg=-0.00176) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -63:sc= 1.14 USER MOD Single : A 46 SER OG : rot -43:sc= 0.945 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 176:sc= 0 (180deg=-0.0125) USER MOD Single : A 55 ASN : amide:sc= -0.61 K(o=-0.61,f=-4.6!) USER MOD Single : A 56 THR OG1 : rot 27:sc= -0.393 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 ASN : amide:sc= -1.8 K(o=-1.8,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.839 -3.838 -3.370 1.00 0.75 N ATOM 2 CA LEU A 1 -11.378 -3.986 -3.502 1.00 0.59 C ATOM 3 C LEU A 1 -10.852 -4.632 -2.227 1.00 0.52 C ATOM 4 O LEU A 1 -11.385 -4.339 -1.159 1.00 0.57 O ATOM 5 CB LEU A 1 -10.731 -2.613 -3.709 1.00 0.54 C ATOM 6 CG LEU A 1 -9.193 -2.611 -3.702 1.00 0.45 C ATOM 7 CD1 LEU A 1 -8.625 -3.277 -4.957 1.00 0.51 C ATOM 8 CD2 LEU A 1 -8.724 -1.153 -3.636 1.00 0.50 C ATOM 0 H1 LEU A 1 -13.315 -4.522 -3.993 1.00 0.75 H new ATOM 0 H2 LEU A 1 -13.118 -4.015 -2.384 1.00 0.75 H new ATOM 0 H3 LEU A 1 -13.116 -2.873 -3.640 1.00 0.75 H new ATOM 0 HA LEU A 1 -11.135 -4.609 -4.363 1.00 0.59 H new ATOM 0 HB2 LEU A 1 -11.075 -2.205 -4.659 1.00 0.54 H new ATOM 0 HB3 LEU A 1 -11.084 -1.940 -2.927 1.00 0.54 H new ATOM 0 HG LEU A 1 -8.838 -3.178 -2.841 1.00 0.45 H new ATOM 0 HD11 LEU A 1 -7.536 -3.258 -4.918 1.00 0.51 H new ATOM 0 HD12 LEU A 1 -8.968 -4.310 -5.007 1.00 0.51 H new ATOM 0 HD13 LEU A 1 -8.966 -2.738 -5.841 1.00 0.51 H new ATOM 0 HD21 LEU A 1 -7.634 -1.121 -3.630 1.00 0.50 H new ATOM 0 HD22 LEU A 1 -9.098 -0.611 -4.505 1.00 0.50 H new ATOM 0 HD23 LEU A 1 -9.106 -0.689 -2.727 1.00 0.50 H new ATOM 20 N LYS A 2 -9.843 -5.498 -2.338 1.00 0.50 N ATOM 21 CA LYS A 2 -9.180 -6.101 -1.198 1.00 0.51 C ATOM 22 C LYS A 2 -7.703 -6.281 -1.529 1.00 0.64 C ATOM 23 O LYS A 2 -7.361 -6.503 -2.696 1.00 0.73 O ATOM 24 CB LYS A 2 -9.840 -7.444 -0.850 1.00 0.65 C ATOM 25 CG LYS A 2 -9.848 -8.415 -2.039 1.00 1.70 C ATOM 26 CD LYS A 2 -10.228 -9.840 -1.615 1.00 1.74 C ATOM 27 CE LYS A 2 -11.666 -9.905 -1.086 1.00 1.60 C ATOM 28 NZ LYS A 2 -12.121 -11.296 -0.875 1.00 2.10 N ATOM 0 H LYS A 2 -9.465 -5.799 -3.236 1.00 0.50 H new ATOM 0 HA LYS A 2 -9.272 -5.454 -0.326 1.00 0.51 H new ATOM 0 HB2 LYS A 2 -9.310 -7.901 -0.014 1.00 0.65 H new ATOM 0 HB3 LYS A 2 -10.864 -7.268 -0.520 1.00 0.65 H new ATOM 0 HG2 LYS A 2 -10.552 -8.061 -2.792 1.00 1.70 H new ATOM 0 HG3 LYS A 2 -8.863 -8.426 -2.505 1.00 1.70 H new ATOM 0 HD2 LYS A 2 -10.121 -10.514 -2.465 1.00 1.74 H new ATOM 0 HD3 LYS A 2 -9.540 -10.187 -0.844 1.00 1.74 H new ATOM 0 HE2 LYS A 2 -11.731 -9.357 -0.146 1.00 1.60 H new ATOM 0 HE3 LYS A 2 -12.333 -9.409 -1.791 1.00 1.60 H new ATOM 0 HZ1 LYS A 2 -13.160 -11.329 -0.901 1.00 2.10 H new ATOM 0 HZ2 LYS A 2 -11.736 -11.905 -1.625 1.00 2.10 H new ATOM 0 HZ3 LYS A 2 -11.787 -11.634 0.050 1.00 2.10 H new ATOM 42 N CYS A 3 -6.854 -6.209 -0.502 1.00 0.80 N ATOM 43 CA CYS A 3 -5.410 -6.332 -0.634 1.00 1.06 C ATOM 44 C CYS A 3 -4.852 -6.955 0.641 1.00 0.85 C ATOM 45 O CYS A 3 -5.584 -7.094 1.628 1.00 0.75 O ATOM 46 CB CYS A 3 -4.783 -4.962 -0.906 1.00 1.38 C ATOM 47 SG CYS A 3 -5.304 -4.155 -2.438 1.00 1.91 S ATOM 0 H CYS A 3 -7.161 -6.061 0.459 1.00 0.80 H new ATOM 0 HA CYS A 3 -5.165 -6.976 -1.479 1.00 1.06 H new ATOM 0 HB2 CYS A 3 -5.018 -4.302 -0.071 1.00 1.38 H new ATOM 0 HB3 CYS A 3 -3.699 -5.076 -0.927 1.00 1.38 H new ATOM 52 N ASN A 4 -3.574 -7.345 0.611 1.00 0.95 N ATOM 53 CA ASN A 4 -2.886 -7.960 1.740 1.00 0.87 C ATOM 54 C ASN A 4 -2.386 -6.869 2.687 1.00 0.75 C ATOM 55 O ASN A 4 -1.903 -5.838 2.212 1.00 1.14 O ATOM 56 CB ASN A 4 -1.701 -8.813 1.266 1.00 1.17 C ATOM 57 CG ASN A 4 -2.072 -9.812 0.173 1.00 1.34 C ATOM 58 OD1 ASN A 4 -2.609 -10.889 0.438 1.00 1.90 O ATOM 59 ND2 ASN A 4 -1.815 -9.461 -1.083 1.00 1.23 N ATOM 0 H ASN A 4 -2.983 -7.239 -0.213 1.00 0.95 H new ATOM 0 HA ASN A 4 -3.589 -8.610 2.260 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -0.915 -8.155 0.895 1.00 1.17 H new ATOM 0 HB3 ASN A 4 -1.289 -9.354 2.118 1.00 1.17 H new ATOM 0 HD21 ASN A 4 -2.063 -10.088 -1.849 1.00 1.23 H new ATOM 0 HD22 ASN A 4 -1.370 -8.565 -1.281 1.00 1.23 H new ATOM 66 N GLN A 5 -2.463 -7.067 4.014 1.00 0.87 N ATOM 67 CA GLN A 5 -1.903 -6.087 4.938 1.00 1.05 C ATOM 68 C GLN A 5 -0.623 -6.623 5.561 1.00 1.25 C ATOM 69 O GLN A 5 -0.530 -7.810 5.858 1.00 2.00 O ATOM 70 CB GLN A 5 -2.914 -5.712 6.012 1.00 1.73 C ATOM 71 CG GLN A 5 -4.336 -5.599 5.446 1.00 2.38 C ATOM 72 CD GLN A 5 -4.435 -4.588 4.304 1.00 3.72 C ATOM 73 OE1 GLN A 5 -3.890 -3.494 4.392 1.00 4.43 O ATOM 74 NE2 GLN A 5 -5.129 -4.916 3.219 1.00 4.98 N ATOM 0 H GLN A 5 -2.897 -7.878 4.455 1.00 0.87 H new ATOM 0 HA GLN A 5 -1.663 -5.183 4.378 1.00 1.05 H new ATOM 0 HB2 GLN A 5 -2.897 -6.461 6.804 1.00 1.73 H new ATOM 0 HB3 GLN A 5 -2.627 -4.763 6.465 1.00 1.73 H new ATOM 0 HG2 GLN A 5 -4.660 -6.577 5.090 1.00 2.38 H new ATOM 0 HG3 GLN A 5 -5.019 -5.308 6.244 1.00 2.38 H new ATOM 0 HE21 GLN A 5 -5.578 -5.830 3.158 1.00 4.98 H new ATOM 0 HE22 GLN A 5 -5.213 -4.254 2.448 1.00 4.98 H new ATOM 83 N LEU A 6 0.352 -5.733 5.759 1.00 1.22 N ATOM 84 CA LEU A 6 1.727 -6.098 6.088 1.00 1.40 C ATOM 85 C LEU A 6 2.295 -7.226 5.204 1.00 1.42 C ATOM 86 O LEU A 6 1.776 -7.502 4.123 1.00 1.93 O ATOM 87 CB LEU A 6 1.791 -6.380 7.590 1.00 1.99 C ATOM 88 CG LEU A 6 1.178 -5.217 8.387 1.00 1.96 C ATOM 89 CD1 LEU A 6 1.194 -5.586 9.865 1.00 2.75 C ATOM 90 CD2 LEU A 6 1.936 -3.902 8.157 1.00 1.75 C ATOM 0 H LEU A 6 0.204 -4.726 5.694 1.00 1.22 H new ATOM 0 HA LEU A 6 2.392 -5.265 5.859 1.00 1.40 H new ATOM 0 HB2 LEU A 6 1.257 -7.303 7.815 1.00 1.99 H new ATOM 0 HB3 LEU A 6 2.827 -6.529 7.893 1.00 1.99 H new ATOM 0 HG LEU A 6 0.156 -5.056 8.045 1.00 1.96 H new ATOM 0 HD11 LEU A 6 0.763 -4.772 10.448 1.00 2.75 H new ATOM 0 HD12 LEU A 6 0.610 -6.493 10.020 1.00 2.75 H new ATOM 0 HD13 LEU A 6 2.221 -5.757 10.186 1.00 2.75 H new ATOM 0 HD21 LEU A 6 1.470 -3.107 8.739 1.00 1.75 H new ATOM 0 HD22 LEU A 6 2.973 -4.020 8.470 1.00 1.75 H new ATOM 0 HD23 LEU A 6 1.904 -3.644 7.098 1.00 1.75 H new ATOM 102 N ILE A 7 3.414 -7.824 5.626 1.00 1.52 N ATOM 103 CA ILE A 7 4.096 -8.893 4.899 1.00 1.99 C ATOM 104 C ILE A 7 3.284 -10.192 4.805 1.00 2.07 C ATOM 105 O ILE A 7 3.119 -10.731 3.711 1.00 2.39 O ATOM 106 CB ILE A 7 5.551 -9.089 5.402 1.00 2.41 C ATOM 107 CG1 ILE A 7 6.502 -8.059 4.768 1.00 3.16 C ATOM 108 CG2 ILE A 7 6.082 -10.518 5.194 1.00 3.03 C ATOM 109 CD1 ILE A 7 6.963 -8.428 3.354 1.00 4.25 C ATOM 0 H ILE A 7 3.877 -7.572 6.499 1.00 1.52 H new ATOM 0 HA ILE A 7 4.175 -8.564 3.863 1.00 1.99 H new ATOM 0 HB ILE A 7 5.519 -8.925 6.479 1.00 2.41 H new ATOM 0 HG12 ILE A 7 6.003 -7.090 4.736 1.00 3.16 H new ATOM 0 HG13 ILE A 7 7.378 -7.946 5.407 1.00 3.16 H new ATOM 0 HG21 ILE A 7 7.104 -10.584 5.568 1.00 3.03 H new ATOM 0 HG22 ILE A 7 5.451 -11.223 5.735 1.00 3.03 H new ATOM 0 HG23 ILE A 7 6.068 -10.760 4.131 1.00 3.03 H new ATOM 0 HD11 ILE A 7 7.630 -7.654 2.975 1.00 4.25 H new ATOM 0 HD12 ILE A 7 7.491 -9.381 3.381 1.00 4.25 H new ATOM 0 HD13 ILE A 7 6.096 -8.512 2.699 1.00 4.25 H new ATOM 121 N PRO A 8 2.837 -10.736 5.941 1.00 2.00 N ATOM 122 CA PRO A 8 2.218 -12.040 6.016 1.00 2.25 C ATOM 123 C PRO A 8 0.805 -12.005 5.425 1.00 1.95 C ATOM 124 O PRO A 8 0.259 -10.927 5.187 1.00 1.74 O ATOM 125 CB PRO A 8 2.235 -12.420 7.501 1.00 2.55 C ATOM 126 CG PRO A 8 2.455 -11.115 8.265 1.00 2.33 C ATOM 127 CD PRO A 8 2.925 -10.102 7.229 1.00 1.93 C ATOM 0 HA PRO A 8 2.751 -12.788 5.429 1.00 2.25 H new ATOM 0 HB2 PRO A 8 1.297 -12.891 7.794 1.00 2.55 H new ATOM 0 HB3 PRO A 8 3.030 -13.135 7.712 1.00 2.55 H new ATOM 0 HG2 PRO A 8 1.535 -10.784 8.746 1.00 2.33 H new ATOM 0 HG3 PRO A 8 3.198 -11.243 9.052 1.00 2.33 H new ATOM 0 HD2 PRO A 8 2.306 -9.206 7.259 1.00 1.93 H new ATOM 0 HD3 PRO A 8 3.949 -9.789 7.434 1.00 1.93 H new ATOM 135 N PRO A 9 0.200 -13.177 5.178 1.00 2.04 N ATOM 136 CA PRO A 9 -1.108 -13.277 4.555 1.00 1.87 C ATOM 137 C PRO A 9 -2.232 -12.912 5.530 1.00 1.83 C ATOM 138 O PRO A 9 -3.071 -13.740 5.880 1.00 2.57 O ATOM 139 CB PRO A 9 -1.203 -14.704 4.002 1.00 2.12 C ATOM 140 CG PRO A 9 -0.164 -15.512 4.782 1.00 2.49 C ATOM 141 CD PRO A 9 0.798 -14.487 5.381 1.00 2.48 C ATOM 0 HA PRO A 9 -1.229 -12.559 3.744 1.00 1.87 H new ATOM 0 HB2 PRO A 9 -2.204 -15.113 4.141 1.00 2.12 H new ATOM 0 HB3 PRO A 9 -0.995 -14.725 2.932 1.00 2.12 H new ATOM 0 HG2 PRO A 9 -0.637 -16.107 5.563 1.00 2.49 H new ATOM 0 HG3 PRO A 9 0.363 -16.207 4.128 1.00 2.49 H new ATOM 0 HD2 PRO A 9 0.955 -14.679 6.442 1.00 2.48 H new ATOM 0 HD3 PRO A 9 1.774 -14.545 4.898 1.00 2.48 H new ATOM 149 N PHE A 10 -2.297 -11.633 5.895 1.00 1.50 N ATOM 150 CA PHE A 10 -3.520 -10.990 6.338 1.00 1.41 C ATOM 151 C PHE A 10 -4.022 -10.208 5.139 1.00 1.45 C ATOM 152 O PHE A 10 -3.213 -9.704 4.365 1.00 3.02 O ATOM 153 CB PHE A 10 -3.236 -10.052 7.515 1.00 1.69 C ATOM 154 CG PHE A 10 -2.364 -10.655 8.598 1.00 1.71 C ATOM 155 CD1 PHE A 10 -2.577 -11.985 9.014 1.00 2.60 C ATOM 156 CD2 PHE A 10 -1.349 -9.889 9.198 1.00 2.63 C ATOM 157 CE1 PHE A 10 -1.743 -12.563 9.983 1.00 3.22 C ATOM 158 CE2 PHE A 10 -0.559 -10.449 10.215 1.00 2.94 C ATOM 159 CZ PHE A 10 -0.731 -11.794 10.584 1.00 2.86 C ATOM 0 H PHE A 10 -1.488 -11.011 5.889 1.00 1.50 H new ATOM 0 HA PHE A 10 -4.257 -11.714 6.684 1.00 1.41 H new ATOM 0 HB2 PHE A 10 -2.754 -9.150 7.137 1.00 1.69 H new ATOM 0 HB3 PHE A 10 -4.184 -9.746 7.957 1.00 1.69 H new ATOM 0 HD1 PHE A 10 -3.384 -12.561 8.586 1.00 2.60 H new ATOM 0 HD2 PHE A 10 -1.177 -8.872 8.877 1.00 2.63 H new ATOM 0 HE1 PHE A 10 -1.878 -13.596 10.267 1.00 3.22 H new ATOM 0 HE2 PHE A 10 0.183 -9.844 10.715 1.00 2.94 H new ATOM 0 HZ PHE A 10 -0.086 -12.237 11.329 1.00 2.86 H new ATOM 169 N TRP A 11 -5.334 -10.099 4.964 1.00 0.85 N ATOM 170 CA TRP A 11 -5.919 -9.342 3.878 1.00 0.79 C ATOM 171 C TRP A 11 -7.274 -8.846 4.356 1.00 1.16 C ATOM 172 O TRP A 11 -7.856 -9.440 5.264 1.00 1.70 O ATOM 173 CB TRP A 11 -6.013 -10.211 2.618 1.00 0.86 C ATOM 174 CG TRP A 11 -6.778 -11.487 2.778 1.00 1.01 C ATOM 175 CD1 TRP A 11 -6.263 -12.679 3.158 1.00 1.17 C ATOM 176 CD2 TRP A 11 -8.214 -11.699 2.631 1.00 1.18 C ATOM 177 NE1 TRP A 11 -7.272 -13.616 3.227 1.00 1.35 N ATOM 178 CE2 TRP A 11 -8.501 -13.065 2.920 1.00 1.37 C ATOM 179 CE3 TRP A 11 -9.305 -10.867 2.293 1.00 1.32 C ATOM 180 CZ2 TRP A 11 -9.805 -13.581 2.869 1.00 1.63 C ATOM 181 CZ3 TRP A 11 -10.618 -11.369 2.260 1.00 1.61 C ATOM 182 CH2 TRP A 11 -10.868 -12.726 2.537 1.00 1.74 C ATOM 0 H TRP A 11 -6.020 -10.538 5.578 1.00 0.85 H new ATOM 0 HA TRP A 11 -5.303 -8.485 3.605 1.00 0.79 H new ATOM 0 HB2 TRP A 11 -6.478 -9.624 1.826 1.00 0.86 H new ATOM 0 HB3 TRP A 11 -5.003 -10.451 2.286 1.00 0.86 H new ATOM 0 HD1 TRP A 11 -5.222 -12.868 3.374 1.00 1.17 H new ATOM 0 HE1 TRP A 11 -7.129 -14.595 3.474 1.00 1.35 H new ATOM 0 HE3 TRP A 11 -9.127 -9.828 2.056 1.00 1.32 H new ATOM 0 HZ2 TRP A 11 -9.989 -14.624 3.083 1.00 1.63 H new ATOM 0 HZ3 TRP A 11 -11.439 -10.710 2.021 1.00 1.61 H new ATOM 0 HH2 TRP A 11 -11.877 -13.109 2.494 1.00 1.74 H new ATOM 192 N LYS A 12 -7.750 -7.741 3.786 1.00 1.02 N ATOM 193 CA LYS A 12 -8.975 -7.104 4.225 1.00 1.24 C ATOM 194 C LYS A 12 -9.556 -6.333 3.046 1.00 0.94 C ATOM 195 O LYS A 12 -8.815 -5.808 2.214 1.00 0.72 O ATOM 196 CB LYS A 12 -8.684 -6.202 5.436 1.00 1.62 C ATOM 197 CG LYS A 12 -9.955 -5.550 5.997 1.00 2.68 C ATOM 198 CD LYS A 12 -9.656 -4.800 7.300 1.00 3.07 C ATOM 199 CE LYS A 12 -10.924 -4.099 7.813 1.00 4.96 C ATOM 200 NZ LYS A 12 -10.683 -3.363 9.073 1.00 5.92 N ATOM 0 H LYS A 12 -7.292 -7.267 3.007 1.00 1.02 H new ATOM 0 HA LYS A 12 -9.711 -7.839 4.551 1.00 1.24 H new ATOM 0 HB2 LYS A 12 -8.205 -6.791 6.218 1.00 1.62 H new ATOM 0 HB3 LYS A 12 -7.978 -5.424 5.145 1.00 1.62 H new ATOM 0 HG2 LYS A 12 -10.369 -4.860 5.262 1.00 2.68 H new ATOM 0 HG3 LYS A 12 -10.711 -6.314 6.178 1.00 2.68 H new ATOM 0 HD2 LYS A 12 -9.287 -5.497 8.053 1.00 3.07 H new ATOM 0 HD3 LYS A 12 -8.868 -4.065 7.133 1.00 3.07 H new ATOM 0 HE2 LYS A 12 -11.287 -3.407 7.053 1.00 4.96 H new ATOM 0 HE3 LYS A 12 -11.708 -4.839 7.971 1.00 4.96 H new ATOM 0 HZ1 LYS A 12 -11.565 -2.906 9.382 1.00 5.92 H new ATOM 0 HZ2 LYS A 12 -10.361 -4.026 9.806 1.00 5.92 H new ATOM 0 HZ3 LYS A 12 -9.953 -2.638 8.918 1.00 5.92 H new ATOM 214 N THR A 13 -10.886 -6.297 2.979 1.00 1.08 N ATOM 215 CA THR A 13 -11.626 -5.526 2.001 1.00 0.97 C ATOM 216 C THR A 13 -11.548 -4.049 2.386 1.00 0.84 C ATOM 217 O THR A 13 -11.828 -3.688 3.530 1.00 1.13 O ATOM 218 CB THR A 13 -13.063 -6.059 1.947 1.00 1.29 C ATOM 219 OG1 THR A 13 -13.019 -7.475 1.900 1.00 1.40 O ATOM 220 CG2 THR A 13 -13.800 -5.551 0.706 1.00 1.39 C ATOM 0 H THR A 13 -11.485 -6.817 3.620 1.00 1.08 H new ATOM 0 HA THR A 13 -11.205 -5.623 1.000 1.00 0.97 H new ATOM 0 HB THR A 13 -13.595 -5.710 2.832 1.00 1.29 H new ATOM 0 HG1 THR A 13 -13.932 -7.830 1.867 1.00 1.40 H new ATOM 0 HG21 THR A 13 -14.815 -5.947 0.698 1.00 1.39 H new ATOM 0 HG22 THR A 13 -13.836 -4.462 0.724 1.00 1.39 H new ATOM 0 HG23 THR A 13 -13.275 -5.882 -0.190 1.00 1.39 H new ATOM 228 N CYS A 14 -11.122 -3.202 1.449 1.00 0.65 N ATOM 229 CA CYS A 14 -10.920 -1.783 1.708 1.00 0.61 C ATOM 230 C CYS A 14 -12.274 -1.104 1.960 1.00 0.64 C ATOM 231 O CYS A 14 -13.276 -1.533 1.385 1.00 0.73 O ATOM 232 CB CYS A 14 -10.201 -1.138 0.525 1.00 0.64 C ATOM 233 SG CYS A 14 -8.532 -1.718 0.142 1.00 0.85 S ATOM 0 H CYS A 14 -10.909 -3.483 0.492 1.00 0.65 H new ATOM 0 HA CYS A 14 -10.301 -1.659 2.596 1.00 0.61 H new ATOM 0 HB2 CYS A 14 -10.818 -1.281 -0.362 1.00 0.64 H new ATOM 0 HB3 CYS A 14 -10.150 -0.065 0.708 1.00 0.64 H new ATOM 238 N PRO A 15 -12.342 -0.082 2.831 1.00 0.71 N ATOM 239 CA PRO A 15 -13.608 0.531 3.198 1.00 0.86 C ATOM 240 C PRO A 15 -14.171 1.413 2.077 1.00 0.81 C ATOM 241 O PRO A 15 -13.480 1.797 1.130 1.00 0.78 O ATOM 242 CB PRO A 15 -13.352 1.298 4.499 1.00 1.05 C ATOM 243 CG PRO A 15 -11.836 1.493 4.566 1.00 0.97 C ATOM 244 CD PRO A 15 -11.235 0.481 3.589 1.00 0.77 C ATOM 0 HA PRO A 15 -14.381 -0.222 3.352 1.00 0.86 H new ATOM 0 HB2 PRO A 15 -13.871 2.256 4.498 1.00 1.05 H new ATOM 0 HB3 PRO A 15 -13.715 0.739 5.362 1.00 1.05 H new ATOM 0 HG2 PRO A 15 -11.561 2.511 4.290 1.00 0.97 H new ATOM 0 HG3 PRO A 15 -11.466 1.326 5.577 1.00 0.97 H new ATOM 0 HD2 PRO A 15 -10.518 0.964 2.925 1.00 0.77 H new ATOM 0 HD3 PRO A 15 -10.697 -0.301 4.125 1.00 0.77 H new ATOM 252 N LYS A 16 -15.466 1.721 2.166 1.00 0.98 N ATOM 253 CA LYS A 16 -16.150 2.442 1.110 1.00 1.08 C ATOM 254 C LYS A 16 -15.602 3.865 1.005 1.00 1.06 C ATOM 255 O LYS A 16 -15.431 4.545 2.013 1.00 1.27 O ATOM 256 CB LYS A 16 -17.661 2.413 1.340 1.00 1.39 C ATOM 257 CG LYS A 16 -18.408 3.010 0.141 1.00 1.60 C ATOM 258 CD LYS A 16 -19.920 2.863 0.334 1.00 2.66 C ATOM 259 CE LYS A 16 -20.663 3.473 -0.862 1.00 2.98 C ATOM 260 NZ LYS A 16 -22.128 3.351 -0.721 1.00 4.07 N ATOM 0 H LYS A 16 -16.056 1.479 2.962 1.00 0.98 H new ATOM 0 HA LYS A 16 -15.963 1.952 0.154 1.00 1.08 H new ATOM 0 HB2 LYS A 16 -17.989 1.386 1.503 1.00 1.39 H new ATOM 0 HB3 LYS A 16 -17.906 2.973 2.242 1.00 1.39 H new ATOM 0 HG2 LYS A 16 -18.149 4.063 0.029 1.00 1.60 H new ATOM 0 HG3 LYS A 16 -18.100 2.507 -0.776 1.00 1.60 H new ATOM 0 HD2 LYS A 16 -20.181 1.810 0.436 1.00 2.66 H new ATOM 0 HD3 LYS A 16 -20.227 3.359 1.255 1.00 2.66 H new ATOM 0 HE2 LYS A 16 -20.394 4.525 -0.958 1.00 2.98 H new ATOM 0 HE3 LYS A 16 -20.344 2.977 -1.779 1.00 2.98 H new ATOM 0 HZ1 LYS A 16 -22.593 3.775 -1.549 1.00 4.07 H new ATOM 0 HZ2 LYS A 16 -22.388 2.346 -0.655 1.00 4.07 H new ATOM 0 HZ3 LYS A 16 -22.436 3.846 0.140 1.00 4.07 H new ATOM 274 N GLY A 17 -15.317 4.301 -0.224 1.00 1.07 N ATOM 275 CA GLY A 17 -14.757 5.614 -0.488 1.00 1.21 C ATOM 276 C GLY A 17 -13.245 5.658 -0.270 1.00 0.86 C ATOM 277 O GLY A 17 -12.642 6.706 -0.479 1.00 1.11 O ATOM 0 H GLY A 17 -15.472 3.744 -1.064 1.00 1.07 H new ATOM 0 HA2 GLY A 17 -14.982 5.902 -1.515 1.00 1.21 H new ATOM 0 HA3 GLY A 17 -15.236 6.347 0.161 1.00 1.21 H new ATOM 281 N LYS A 18 -12.620 4.535 0.106 1.00 0.68 N ATOM 282 CA LYS A 18 -11.192 4.470 0.364 1.00 0.59 C ATOM 283 C LYS A 18 -10.665 3.161 -0.206 1.00 0.57 C ATOM 284 O LYS A 18 -10.323 2.249 0.540 1.00 0.98 O ATOM 285 CB LYS A 18 -10.968 4.597 1.876 1.00 0.99 C ATOM 286 CG LYS A 18 -9.475 4.673 2.213 1.00 0.92 C ATOM 287 CD LYS A 18 -9.231 4.585 3.723 1.00 0.73 C ATOM 288 CE LYS A 18 -8.792 5.955 4.247 1.00 1.59 C ATOM 289 NZ LYS A 18 -8.612 5.970 5.707 1.00 2.47 N ATOM 0 H LYS A 18 -13.101 3.646 0.238 1.00 0.68 H new ATOM 0 HA LYS A 18 -10.648 5.283 -0.117 1.00 0.59 H new ATOM 0 HB2 LYS A 18 -11.473 5.489 2.247 1.00 0.99 H new ATOM 0 HB3 LYS A 18 -11.415 3.743 2.385 1.00 0.99 H new ATOM 0 HG2 LYS A 18 -8.947 3.863 1.711 1.00 0.92 H new ATOM 0 HG3 LYS A 18 -9.063 5.607 1.831 1.00 0.92 H new ATOM 0 HD2 LYS A 18 -10.140 4.263 4.231 1.00 0.73 H new ATOM 0 HD3 LYS A 18 -8.465 3.839 3.936 1.00 0.73 H new ATOM 0 HE2 LYS A 18 -7.857 6.241 3.766 1.00 1.59 H new ATOM 0 HE3 LYS A 18 -9.535 6.702 3.968 1.00 1.59 H new ATOM 0 HZ1 LYS A 18 -8.315 6.919 6.010 1.00 2.47 H new ATOM 0 HZ2 LYS A 18 -9.510 5.724 6.170 1.00 2.47 H new ATOM 0 HZ3 LYS A 18 -7.883 5.278 5.974 1.00 2.47 H new ATOM 303 N ASN A 19 -10.618 3.068 -1.539 1.00 0.55 N ATOM 304 CA ASN A 19 -10.207 1.857 -2.237 1.00 0.51 C ATOM 305 C ASN A 19 -9.058 2.167 -3.188 1.00 0.48 C ATOM 306 O ASN A 19 -9.149 1.881 -4.380 1.00 0.57 O ATOM 307 CB ASN A 19 -11.374 1.197 -2.992 1.00 0.69 C ATOM 308 CG ASN A 19 -12.548 0.822 -2.094 1.00 1.19 C ATOM 309 OD1 ASN A 19 -12.776 -0.355 -1.824 1.00 2.54 O ATOM 310 ND2 ASN A 19 -13.298 1.812 -1.622 1.00 1.62 N ATOM 0 H ASN A 19 -10.866 3.837 -2.162 1.00 0.55 H new ATOM 0 HA ASN A 19 -9.869 1.142 -1.487 1.00 0.51 H new ATOM 0 HB2 ASN A 19 -11.724 1.877 -3.769 1.00 0.69 H new ATOM 0 HB3 ASN A 19 -11.010 0.300 -3.494 1.00 0.69 H new ATOM 0 HD21 ASN A 19 -14.092 1.606 -1.015 1.00 1.62 H new ATOM 0 HD22 ASN A 19 -13.080 2.778 -1.866 1.00 1.62 H new ATOM 317 N LEU A 20 -7.955 2.689 -2.659 1.00 0.46 N ATOM 318 CA LEU A 20 -6.649 2.386 -3.232 1.00 0.47 C ATOM 319 C LEU A 20 -5.971 1.350 -2.366 1.00 0.59 C ATOM 320 O LEU A 20 -6.394 1.141 -1.233 1.00 1.02 O ATOM 321 CB LEU A 20 -5.771 3.631 -3.315 1.00 0.50 C ATOM 322 CG LEU A 20 -6.261 4.557 -4.421 1.00 0.51 C ATOM 323 CD1 LEU A 20 -5.363 5.788 -4.458 1.00 0.65 C ATOM 324 CD2 LEU A 20 -6.222 3.845 -5.767 1.00 0.50 C ATOM 0 H LEU A 20 -7.938 3.311 -1.851 1.00 0.46 H new ATOM 0 HA LEU A 20 -6.792 2.010 -4.245 1.00 0.47 H new ATOM 0 HB2 LEU A 20 -5.784 4.157 -2.360 1.00 0.50 H new ATOM 0 HB3 LEU A 20 -4.737 3.342 -3.506 1.00 0.50 H new ATOM 0 HG LEU A 20 -7.291 4.851 -4.221 1.00 0.51 H new ATOM 0 HD11 LEU A 20 -5.701 6.461 -5.246 1.00 0.65 H new ATOM 0 HD12 LEU A 20 -5.409 6.301 -3.497 1.00 0.65 H new ATOM 0 HD13 LEU A 20 -4.336 5.483 -4.658 1.00 0.65 H new ATOM 0 HD21 LEU A 20 -6.575 4.520 -6.546 1.00 0.50 H new ATOM 0 HD22 LEU A 20 -5.199 3.540 -5.988 1.00 0.50 H new ATOM 0 HD23 LEU A 20 -6.864 2.965 -5.732 1.00 0.50 H new ATOM 336 N CYS A 21 -4.887 0.760 -2.872 1.00 0.53 N ATOM 337 CA CYS A 21 -3.904 0.105 -2.032 1.00 0.62 C ATOM 338 C CYS A 21 -2.565 0.733 -2.407 1.00 0.49 C ATOM 339 O CYS A 21 -2.204 0.772 -3.577 1.00 0.47 O ATOM 340 CB CYS A 21 -3.931 -1.413 -2.204 1.00 0.81 C ATOM 341 SG CYS A 21 -5.538 -2.171 -1.886 1.00 1.07 S ATOM 0 H CYS A 21 -4.674 0.727 -3.869 1.00 0.53 H new ATOM 0 HA CYS A 21 -4.109 0.252 -0.972 1.00 0.62 H new ATOM 0 HB2 CYS A 21 -3.623 -1.657 -3.221 1.00 0.81 H new ATOM 0 HB3 CYS A 21 -3.195 -1.856 -1.533 1.00 0.81 H new ATOM 346 N TYR A 22 -1.875 1.297 -1.424 1.00 0.54 N ATOM 347 CA TYR A 22 -0.523 1.837 -1.483 1.00 0.49 C ATOM 348 C TYR A 22 0.476 0.989 -0.693 1.00 0.56 C ATOM 349 O TYR A 22 0.108 0.263 0.231 1.00 0.66 O ATOM 350 CB TYR A 22 -0.488 3.267 -0.920 1.00 0.51 C ATOM 351 CG TYR A 22 -0.401 3.343 0.601 1.00 0.59 C ATOM 352 CD1 TYR A 22 -1.610 3.137 1.306 1.00 1.93 C ATOM 353 CD2 TYR A 22 0.762 3.669 1.314 1.00 2.28 C ATOM 354 CE1 TYR A 22 -1.656 3.214 2.706 1.00 2.01 C ATOM 355 CE2 TYR A 22 0.711 3.749 2.722 1.00 2.31 C ATOM 356 CZ TYR A 22 -0.489 3.512 3.416 1.00 0.88 C ATOM 357 OH TYR A 22 -0.522 3.561 4.778 1.00 1.03 O ATOM 0 H TYR A 22 -2.278 1.396 -0.492 1.00 0.54 H new ATOM 0 HA TYR A 22 -0.236 1.831 -2.534 1.00 0.49 H new ATOM 0 HB2 TYR A 22 0.366 3.792 -1.347 1.00 0.51 H new ATOM 0 HB3 TYR A 22 -1.383 3.795 -1.248 1.00 0.51 H new ATOM 0 HD1 TYR A 22 -2.513 2.917 0.757 1.00 1.93 H new ATOM 0 HD2 TYR A 22 1.688 3.857 0.790 1.00 2.28 H new ATOM 0 HE1 TYR A 22 -2.585 3.045 3.231 1.00 2.01 H new ATOM 0 HE2 TYR A 22 1.606 3.996 3.274 1.00 2.31 H new ATOM 0 HH TYR A 22 -1.207 2.944 5.111 1.00 1.03 H new ATOM 367 N LYS A 23 1.757 1.168 -1.020 1.00 0.56 N ATOM 368 CA LYS A 23 2.890 0.548 -0.358 1.00 0.64 C ATOM 369 C LYS A 23 3.912 1.640 -0.033 1.00 0.64 C ATOM 370 O LYS A 23 4.579 2.139 -0.937 1.00 0.73 O ATOM 371 CB LYS A 23 3.470 -0.509 -1.304 1.00 0.82 C ATOM 372 CG LYS A 23 4.537 -1.374 -0.621 1.00 1.24 C ATOM 373 CD LYS A 23 5.490 -1.945 -1.678 1.00 1.25 C ATOM 374 CE LYS A 23 6.293 -3.123 -1.110 1.00 2.54 C ATOM 375 NZ LYS A 23 7.316 -3.607 -2.061 1.00 3.74 N ATOM 0 H LYS A 23 2.038 1.777 -1.788 1.00 0.56 H new ATOM 0 HA LYS A 23 2.603 0.060 0.573 1.00 0.64 H new ATOM 0 HB2 LYS A 23 2.666 -1.148 -1.669 1.00 0.82 H new ATOM 0 HB3 LYS A 23 3.906 -0.016 -2.173 1.00 0.82 H new ATOM 0 HG2 LYS A 23 5.094 -0.778 0.102 1.00 1.24 H new ATOM 0 HG3 LYS A 23 4.063 -2.185 -0.068 1.00 1.24 H new ATOM 0 HD2 LYS A 23 4.921 -2.273 -2.548 1.00 1.25 H new ATOM 0 HD3 LYS A 23 6.171 -1.165 -2.019 1.00 1.25 H new ATOM 0 HE2 LYS A 23 6.777 -2.818 -0.182 1.00 2.54 H new ATOM 0 HE3 LYS A 23 5.614 -3.939 -0.862 1.00 2.54 H new ATOM 0 HZ1 LYS A 23 7.835 -4.403 -1.637 1.00 3.74 H new ATOM 0 HZ2 LYS A 23 6.854 -3.923 -2.937 1.00 3.74 H new ATOM 0 HZ3 LYS A 23 7.980 -2.837 -2.278 1.00 3.74 H new ATOM 389 N MET A 24 4.031 2.011 1.247 1.00 0.71 N ATOM 390 CA MET A 24 5.077 2.900 1.729 1.00 0.67 C ATOM 391 C MET A 24 6.318 2.053 2.007 1.00 0.65 C ATOM 392 O MET A 24 6.268 1.126 2.817 1.00 0.63 O ATOM 393 CB MET A 24 4.597 3.593 3.005 1.00 0.72 C ATOM 394 CG MET A 24 5.631 4.584 3.551 1.00 0.75 C ATOM 395 SD MET A 24 5.412 5.005 5.293 1.00 1.05 S ATOM 396 CE MET A 24 3.911 6.000 5.212 1.00 2.74 C ATOM 0 H MET A 24 3.394 1.696 1.979 1.00 0.71 H new ATOM 0 HA MET A 24 5.315 3.667 0.992 1.00 0.67 H new ATOM 0 HB2 MET A 24 3.664 4.119 2.802 1.00 0.72 H new ATOM 0 HB3 MET A 24 4.380 2.842 3.765 1.00 0.72 H new ATOM 0 HG2 MET A 24 6.627 4.164 3.414 1.00 0.75 H new ATOM 0 HG3 MET A 24 5.587 5.499 2.960 1.00 0.75 H new ATOM 0 HE1 MET A 24 3.515 6.143 6.217 1.00 2.74 H new ATOM 0 HE2 MET A 24 4.141 6.970 4.771 1.00 2.74 H new ATOM 0 HE3 MET A 24 3.169 5.489 4.599 1.00 2.74 H new ATOM 406 N THR A 25 7.416 2.379 1.335 1.00 0.87 N ATOM 407 CA THR A 25 8.642 1.602 1.315 1.00 0.73 C ATOM 408 C THR A 25 9.831 2.561 1.290 1.00 0.55 C ATOM 409 O THR A 25 9.647 3.773 1.359 1.00 0.67 O ATOM 410 CB THR A 25 8.623 0.665 0.088 1.00 0.85 C ATOM 411 OG1 THR A 25 7.445 0.792 -0.694 1.00 1.16 O ATOM 412 CG2 THR A 25 8.706 -0.787 0.551 1.00 1.14 C ATOM 0 H THR A 25 7.475 3.225 0.768 1.00 0.87 H new ATOM 0 HA THR A 25 8.730 0.980 2.206 1.00 0.73 H new ATOM 0 HB THR A 25 9.478 0.951 -0.525 1.00 0.85 H new ATOM 0 HG1 THR A 25 7.384 1.704 -1.047 1.00 1.16 H new ATOM 0 HG21 THR A 25 8.692 -1.447 -0.316 1.00 1.14 H new ATOM 0 HG22 THR A 25 9.630 -0.939 1.108 1.00 1.14 H new ATOM 0 HG23 THR A 25 7.854 -1.014 1.193 1.00 1.14 H new ATOM 420 N MET A 26 11.053 2.039 1.177 1.00 0.58 N ATOM 421 CA MET A 26 12.269 2.832 1.069 1.00 0.72 C ATOM 422 C MET A 26 12.876 2.627 -0.310 1.00 0.87 C ATOM 423 O MET A 26 12.894 1.508 -0.809 1.00 0.92 O ATOM 424 CB MET A 26 13.277 2.377 2.126 1.00 0.76 C ATOM 425 CG MET A 26 12.668 2.415 3.532 1.00 0.83 C ATOM 426 SD MET A 26 11.739 0.934 4.022 1.00 2.16 S ATOM 427 CE MET A 26 12.719 0.427 5.451 1.00 2.80 C ATOM 0 H MET A 26 11.224 1.034 1.158 1.00 0.58 H new ATOM 0 HA MET A 26 12.029 3.884 1.222 1.00 0.72 H new ATOM 0 HB2 MET A 26 13.612 1.365 1.900 1.00 0.76 H new ATOM 0 HB3 MET A 26 14.157 3.019 2.092 1.00 0.76 H new ATOM 0 HG2 MET A 26 13.470 2.574 4.252 1.00 0.83 H new ATOM 0 HG3 MET A 26 12.005 3.277 3.598 1.00 0.83 H new ATOM 0 HE1 MET A 26 12.290 -0.477 5.884 1.00 2.80 H new ATOM 0 HE2 MET A 26 13.744 0.228 5.137 1.00 2.80 H new ATOM 0 HE3 MET A 26 12.716 1.223 6.196 1.00 2.80 H new ATOM 437 N ARG A 27 13.424 3.679 -0.914 1.00 1.14 N ATOM 438 CA ARG A 27 14.280 3.534 -2.074 1.00 1.38 C ATOM 439 C ARG A 27 15.659 2.992 -1.700 1.00 1.36 C ATOM 440 O ARG A 27 16.348 2.421 -2.538 1.00 1.43 O ATOM 441 CB ARG A 27 14.398 4.885 -2.767 1.00 1.72 C ATOM 442 CG ARG A 27 14.946 5.969 -1.832 1.00 1.48 C ATOM 443 CD ARG A 27 16.207 6.628 -2.401 1.00 1.95 C ATOM 444 NE ARG A 27 16.722 7.637 -1.462 1.00 2.90 N ATOM 445 CZ ARG A 27 17.995 8.053 -1.378 1.00 4.11 C ATOM 446 NH1 ARG A 27 18.863 7.723 -2.339 1.00 4.48 N ATOM 447 NH2 ARG A 27 18.393 8.797 -0.339 1.00 5.37 N ATOM 0 H ARG A 27 13.285 4.643 -0.612 1.00 1.14 H new ATOM 0 HA ARG A 27 13.833 2.807 -2.752 1.00 1.38 H new ATOM 0 HB2 ARG A 27 15.052 4.791 -3.634 1.00 1.72 H new ATOM 0 HB3 ARG A 27 13.419 5.188 -3.138 1.00 1.72 H new ATOM 0 HG2 ARG A 27 14.181 6.728 -1.669 1.00 1.48 H new ATOM 0 HG3 ARG A 27 15.172 5.530 -0.860 1.00 1.48 H new ATOM 0 HD2 ARG A 27 16.969 5.871 -2.587 1.00 1.95 H new ATOM 0 HD3 ARG A 27 15.981 7.095 -3.360 1.00 1.95 H new ATOM 0 HE ARG A 27 16.052 8.057 -0.818 1.00 2.90 H new ATOM 0 HH11 ARG A 27 18.557 7.158 -3.131 1.00 4.48 H new ATOM 0 HH12 ARG A 27 19.832 8.036 -2.281 1.00 4.48 H new ATOM 0 HH21 ARG A 27 17.728 9.049 0.392 1.00 5.37 H new ATOM 0 HH22 ARG A 27 19.361 9.112 -0.278 1.00 5.37 H new ATOM 461 N ALA A 28 16.069 3.204 -0.447 1.00 1.33 N ATOM 462 CA ALA A 28 17.376 2.804 0.040 1.00 1.38 C ATOM 463 C ALA A 28 17.396 1.313 0.367 1.00 1.36 C ATOM 464 O ALA A 28 18.445 0.680 0.298 1.00 1.54 O ATOM 465 CB ALA A 28 17.711 3.631 1.283 1.00 1.36 C ATOM 0 H ALA A 28 15.492 3.663 0.258 1.00 1.33 H new ATOM 0 HA ALA A 28 18.124 2.984 -0.733 1.00 1.38 H new ATOM 0 HB1 ALA A 28 18.692 3.340 1.660 1.00 1.36 H new ATOM 0 HB2 ALA A 28 17.721 4.690 1.024 1.00 1.36 H new ATOM 0 HB3 ALA A 28 16.959 3.453 2.052 1.00 1.36 H new ATOM 471 N ALA A 29 16.242 0.771 0.768 1.00 1.18 N ATOM 472 CA ALA A 29 16.148 -0.562 1.351 1.00 1.22 C ATOM 473 C ALA A 29 14.682 -0.954 1.553 1.00 1.10 C ATOM 474 O ALA A 29 14.221 -1.008 2.693 1.00 1.10 O ATOM 475 CB ALA A 29 16.906 -0.593 2.689 1.00 1.31 C ATOM 0 H ALA A 29 15.345 1.251 0.695 1.00 1.18 H new ATOM 0 HA ALA A 29 16.601 -1.283 0.671 1.00 1.22 H new ATOM 0 HB1 ALA A 29 16.835 -1.590 3.124 1.00 1.31 H new ATOM 0 HB2 ALA A 29 17.954 -0.345 2.519 1.00 1.31 H new ATOM 0 HB3 ALA A 29 16.467 0.133 3.373 1.00 1.31 H new ATOM 481 N PRO A 30 13.932 -1.227 0.472 1.00 1.17 N ATOM 482 CA PRO A 30 12.547 -1.666 0.536 1.00 1.24 C ATOM 483 C PRO A 30 12.450 -3.115 1.031 1.00 1.55 C ATOM 484 O PRO A 30 11.909 -3.982 0.349 1.00 1.82 O ATOM 485 CB PRO A 30 11.981 -1.474 -0.879 1.00 1.38 C ATOM 486 CG PRO A 30 13.202 -1.430 -1.802 1.00 1.53 C ATOM 487 CD PRO A 30 14.398 -1.127 -0.897 1.00 1.37 C ATOM 0 HA PRO A 30 11.965 -1.088 1.254 1.00 1.24 H new ATOM 0 HB2 PRO A 30 11.313 -2.292 -1.149 1.00 1.38 H new ATOM 0 HB3 PRO A 30 11.402 -0.553 -0.949 1.00 1.38 H new ATOM 0 HG2 PRO A 30 13.335 -2.380 -2.320 1.00 1.53 H new ATOM 0 HG3 PRO A 30 13.086 -0.662 -2.567 1.00 1.53 H new ATOM 0 HD2 PRO A 30 15.209 -1.832 -1.081 1.00 1.37 H new ATOM 0 HD3 PRO A 30 14.791 -0.130 -1.098 1.00 1.37 H new ATOM 495 N MET A 31 12.949 -3.369 2.242 1.00 1.59 N ATOM 496 CA MET A 31 12.854 -4.661 2.890 1.00 1.84 C ATOM 497 C MET A 31 11.477 -4.790 3.538 1.00 1.84 C ATOM 498 O MET A 31 10.839 -5.835 3.446 1.00 2.06 O ATOM 499 CB MET A 31 13.986 -4.801 3.919 1.00 2.00 C ATOM 500 CG MET A 31 14.080 -6.244 4.429 1.00 2.32 C ATOM 501 SD MET A 31 14.566 -7.436 3.154 1.00 3.14 S ATOM 502 CE MET A 31 14.444 -8.983 4.072 1.00 3.83 C ATOM 0 H MET A 31 13.435 -2.668 2.801 1.00 1.59 H new ATOM 0 HA MET A 31 12.965 -5.466 2.163 1.00 1.84 H new ATOM 0 HB2 MET A 31 14.933 -4.507 3.467 1.00 2.00 H new ATOM 0 HB3 MET A 31 13.809 -4.125 4.756 1.00 2.00 H new ATOM 0 HG2 MET A 31 14.800 -6.285 5.246 1.00 2.32 H new ATOM 0 HG3 MET A 31 13.114 -6.538 4.840 1.00 2.32 H new ATOM 0 HE1 MET A 31 14.713 -9.815 3.421 1.00 3.83 H new ATOM 0 HE2 MET A 31 15.123 -8.955 4.924 1.00 3.83 H new ATOM 0 HE3 MET A 31 13.422 -9.116 4.427 1.00 3.83 H new ATOM 512 N VAL A 32 11.029 -3.720 4.205 1.00 1.67 N ATOM 513 CA VAL A 32 9.781 -3.703 4.951 1.00 1.77 C ATOM 514 C VAL A 32 8.824 -2.680 4.329 1.00 1.48 C ATOM 515 O VAL A 32 9.157 -1.496 4.282 1.00 1.20 O ATOM 516 CB VAL A 32 10.056 -3.399 6.433 1.00 1.97 C ATOM 517 CG1 VAL A 32 8.739 -3.361 7.222 1.00 2.20 C ATOM 518 CG2 VAL A 32 10.965 -4.481 7.034 1.00 2.34 C ATOM 0 H VAL A 32 11.534 -2.835 4.238 1.00 1.67 H new ATOM 0 HA VAL A 32 9.307 -4.683 4.899 1.00 1.77 H new ATOM 0 HB VAL A 32 10.548 -2.428 6.498 1.00 1.97 H new ATOM 0 HG11 VAL A 32 8.949 -3.145 8.270 1.00 2.20 H new ATOM 0 HG12 VAL A 32 8.092 -2.584 6.814 1.00 2.20 H new ATOM 0 HG13 VAL A 32 8.240 -4.327 7.144 1.00 2.20 H new ATOM 0 HG21 VAL A 32 11.153 -4.256 8.084 1.00 2.34 H new ATOM 0 HG22 VAL A 32 10.477 -5.452 6.953 1.00 2.34 H new ATOM 0 HG23 VAL A 32 11.911 -4.504 6.492 1.00 2.34 H new ATOM 528 N PRO A 33 7.633 -3.100 3.871 1.00 1.62 N ATOM 529 CA PRO A 33 6.525 -2.195 3.646 1.00 1.48 C ATOM 530 C PRO A 33 6.024 -1.704 5.003 1.00 1.44 C ATOM 531 O PRO A 33 5.637 -2.510 5.846 1.00 1.67 O ATOM 532 CB PRO A 33 5.469 -2.996 2.885 1.00 1.80 C ATOM 533 CG PRO A 33 5.824 -4.470 3.095 1.00 2.11 C ATOM 534 CD PRO A 33 7.237 -4.485 3.679 1.00 2.00 C ATOM 0 HA PRO A 33 6.795 -1.313 3.065 1.00 1.48 H new ATOM 0 HB2 PRO A 33 4.469 -2.778 3.260 1.00 1.80 H new ATOM 0 HB3 PRO A 33 5.474 -2.741 1.825 1.00 1.80 H new ATOM 0 HG2 PRO A 33 5.117 -4.949 3.772 1.00 2.11 H new ATOM 0 HG3 PRO A 33 5.785 -5.018 2.154 1.00 2.11 H new ATOM 0 HD2 PRO A 33 7.257 -5.026 4.625 1.00 2.00 H new ATOM 0 HD3 PRO A 33 7.927 -4.993 3.006 1.00 2.00 H new ATOM 542 N VAL A 34 6.077 -0.390 5.226 1.00 1.30 N ATOM 543 CA VAL A 34 6.025 0.174 6.565 1.00 1.41 C ATOM 544 C VAL A 34 4.583 0.321 7.042 1.00 1.32 C ATOM 545 O VAL A 34 4.178 -0.320 8.006 1.00 1.26 O ATOM 546 CB VAL A 34 6.782 1.516 6.584 1.00 1.63 C ATOM 547 CG1 VAL A 34 6.747 2.155 7.980 1.00 1.81 C ATOM 548 CG2 VAL A 34 8.241 1.316 6.154 1.00 2.18 C ATOM 0 H VAL A 34 6.157 0.306 4.484 1.00 1.30 H new ATOM 0 HA VAL A 34 6.515 -0.505 7.263 1.00 1.41 H new ATOM 0 HB VAL A 34 6.284 2.183 5.881 1.00 1.63 H new ATOM 0 HG11 VAL A 34 7.289 3.100 7.961 1.00 1.81 H new ATOM 0 HG12 VAL A 34 5.712 2.336 8.271 1.00 1.81 H new ATOM 0 HG13 VAL A 34 7.214 1.483 8.700 1.00 1.81 H new ATOM 0 HG21 VAL A 34 8.761 2.274 6.173 1.00 2.18 H new ATOM 0 HG22 VAL A 34 8.731 0.624 6.839 1.00 2.18 H new ATOM 0 HG23 VAL A 34 8.270 0.908 5.144 1.00 2.18 H new ATOM 558 N LYS A 35 3.825 1.216 6.404 1.00 1.56 N ATOM 559 CA LYS A 35 2.522 1.606 6.909 1.00 1.76 C ATOM 560 C LYS A 35 1.483 0.606 6.418 1.00 2.05 C ATOM 561 O LYS A 35 0.853 -0.065 7.228 1.00 3.71 O ATOM 562 CB LYS A 35 2.227 3.053 6.499 1.00 1.58 C ATOM 563 CG LYS A 35 1.209 3.702 7.441 1.00 2.15 C ATOM 564 CD LYS A 35 1.923 4.199 8.710 1.00 2.50 C ATOM 565 CE LYS A 35 0.942 4.735 9.759 1.00 3.01 C ATOM 566 NZ LYS A 35 0.210 5.927 9.285 1.00 4.63 N ATOM 0 H LYS A 35 4.098 1.680 5.538 1.00 1.56 H new ATOM 0 HA LYS A 35 2.495 1.584 7.998 1.00 1.76 H new ATOM 0 HB2 LYS A 35 3.151 3.631 6.505 1.00 1.58 H new ATOM 0 HB3 LYS A 35 1.846 3.073 5.478 1.00 1.58 H new ATOM 0 HG2 LYS A 35 0.714 4.534 6.940 1.00 2.15 H new ATOM 0 HG3 LYS A 35 0.434 2.983 7.706 1.00 2.15 H new ATOM 0 HD2 LYS A 35 2.502 3.383 9.141 1.00 2.50 H new ATOM 0 HD3 LYS A 35 2.630 4.984 8.442 1.00 2.50 H new ATOM 0 HE2 LYS A 35 0.229 3.953 10.019 1.00 3.01 H new ATOM 0 HE3 LYS A 35 1.487 4.984 10.669 1.00 3.01 H new ATOM 0 HZ1 LYS A 35 -0.428 6.263 10.034 1.00 4.63 H new ATOM 0 HZ2 LYS A 35 0.888 6.678 9.045 1.00 4.63 H new ATOM 0 HZ3 LYS A 35 -0.346 5.680 8.441 1.00 4.63 H new ATOM 580 N ARG A 36 1.370 0.479 5.091 1.00 1.31 N ATOM 581 CA ARG A 36 0.726 -0.645 4.433 1.00 1.22 C ATOM 582 C ARG A 36 -0.779 -0.670 4.713 1.00 1.17 C ATOM 583 O ARG A 36 -1.232 -1.176 5.736 1.00 1.48 O ATOM 584 CB ARG A 36 1.422 -1.948 4.861 1.00 1.75 C ATOM 585 CG ARG A 36 1.706 -2.881 3.686 1.00 1.37 C ATOM 586 CD ARG A 36 0.421 -3.387 3.024 1.00 2.28 C ATOM 587 NE ARG A 36 0.594 -4.735 2.445 1.00 2.08 N ATOM 588 CZ ARG A 36 1.652 -5.144 1.724 1.00 2.34 C ATOM 589 NH1 ARG A 36 2.345 -4.259 1.007 1.00 3.39 N ATOM 590 NH2 ARG A 36 2.050 -6.416 1.764 1.00 2.84 N ATOM 0 H ARG A 36 1.734 1.173 4.438 1.00 1.31 H new ATOM 0 HA ARG A 36 0.829 -0.539 3.353 1.00 1.22 H new ATOM 0 HB2 ARG A 36 2.359 -1.706 5.362 1.00 1.75 H new ATOM 0 HB3 ARG A 36 0.797 -2.467 5.588 1.00 1.75 H new ATOM 0 HG2 ARG A 36 2.311 -2.357 2.946 1.00 1.37 H new ATOM 0 HG3 ARG A 36 2.293 -3.731 4.033 1.00 1.37 H new ATOM 0 HD2 ARG A 36 -0.383 -3.408 3.760 1.00 2.28 H new ATOM 0 HD3 ARG A 36 0.118 -2.692 2.241 1.00 2.28 H new ATOM 0 HE ARG A 36 -0.152 -5.412 2.606 1.00 2.08 H new ATOM 0 HH11 ARG A 36 2.072 -3.276 1.007 1.00 3.39 H new ATOM 0 HH12 ARG A 36 3.149 -4.565 0.458 1.00 3.39 H new ATOM 0 HH21 ARG A 36 1.550 -7.089 2.346 1.00 2.84 H new ATOM 0 HH22 ARG A 36 2.854 -6.716 1.213 1.00 2.84 H new ATOM 604 N GLY A 37 -1.580 -0.141 3.791 1.00 1.11 N ATOM 605 CA GLY A 37 -3.011 -0.098 4.000 1.00 1.12 C ATOM 606 C GLY A 37 -3.709 0.313 2.719 1.00 0.84 C ATOM 607 O GLY A 37 -3.072 0.468 1.675 1.00 0.90 O ATOM 0 H GLY A 37 -1.262 0.256 2.907 1.00 1.11 H new ATOM 0 HA2 GLY A 37 -3.370 -1.076 4.322 1.00 1.12 H new ATOM 0 HA3 GLY A 37 -3.250 0.607 4.796 1.00 1.12 H new ATOM 611 N CYS A 38 -5.020 0.520 2.829 1.00 0.65 N ATOM 612 CA CYS A 38 -5.805 1.135 1.776 1.00 0.53 C ATOM 613 C CYS A 38 -5.797 2.641 2.007 1.00 0.51 C ATOM 614 O CYS A 38 -5.649 3.075 3.152 1.00 0.58 O ATOM 615 CB CYS A 38 -7.235 0.582 1.764 1.00 0.47 C ATOM 616 SG CYS A 38 -7.386 -1.225 1.809 1.00 0.94 S ATOM 0 H CYS A 38 -5.562 0.264 3.654 1.00 0.65 H new ATOM 0 HA CYS A 38 -5.373 0.907 0.802 1.00 0.53 H new ATOM 0 HB2 CYS A 38 -7.770 0.993 2.620 1.00 0.47 H new ATOM 0 HB3 CYS A 38 -7.738 0.947 0.868 1.00 0.47 H new ATOM 621 N ILE A 39 -5.948 3.444 0.953 1.00 0.45 N ATOM 622 CA ILE A 39 -5.928 4.896 1.081 1.00 0.46 C ATOM 623 C ILE A 39 -6.958 5.482 0.121 1.00 0.48 C ATOM 624 O ILE A 39 -7.497 4.758 -0.719 1.00 0.47 O ATOM 625 CB ILE A 39 -4.491 5.416 0.888 1.00 0.39 C ATOM 626 CG1 ILE A 39 -4.348 6.895 1.287 1.00 0.47 C ATOM 627 CG2 ILE A 39 -3.983 5.159 -0.536 1.00 0.28 C ATOM 628 CD1 ILE A 39 -2.887 7.293 1.523 1.00 0.50 C ATOM 0 H ILE A 39 -6.086 3.109 -0.001 1.00 0.45 H new ATOM 0 HA ILE A 39 -6.217 5.221 2.080 1.00 0.46 H new ATOM 0 HB ILE A 39 -3.856 4.847 1.567 1.00 0.39 H new ATOM 0 HG12 ILE A 39 -4.772 7.523 0.504 1.00 0.47 H new ATOM 0 HG13 ILE A 39 -4.925 7.082 2.193 1.00 0.47 H new ATOM 0 HG21 ILE A 39 -2.966 5.540 -0.634 1.00 0.28 H new ATOM 0 HG22 ILE A 39 -3.990 4.088 -0.737 1.00 0.28 H new ATOM 0 HG23 ILE A 39 -4.631 5.667 -1.251 1.00 0.28 H new ATOM 0 HD11 ILE A 39 -2.837 8.345 1.802 1.00 0.50 H new ATOM 0 HD12 ILE A 39 -2.469 6.685 2.325 1.00 0.50 H new ATOM 0 HD13 ILE A 39 -2.314 7.132 0.610 1.00 0.50 H new ATOM 640 N ASP A 40 -7.294 6.758 0.309 1.00 0.52 N ATOM 641 CA ASP A 40 -8.313 7.451 -0.457 1.00 0.60 C ATOM 642 C ASP A 40 -7.740 7.807 -1.822 1.00 0.55 C ATOM 643 O ASP A 40 -8.281 7.424 -2.857 1.00 0.61 O ATOM 644 CB ASP A 40 -8.776 8.709 0.302 1.00 0.69 C ATOM 645 CG ASP A 40 -8.985 8.451 1.788 1.00 2.35 C ATOM 646 OD1 ASP A 40 -7.949 8.233 2.457 1.00 3.48 O ATOM 647 OD2 ASP A 40 -10.152 8.413 2.227 1.00 3.29 O ATOM 0 H ASP A 40 -6.852 7.346 1.015 1.00 0.52 H new ATOM 0 HA ASP A 40 -9.184 6.810 -0.596 1.00 0.60 H new ATOM 0 HB2 ASP A 40 -8.036 9.499 0.175 1.00 0.69 H new ATOM 0 HB3 ASP A 40 -9.707 9.071 -0.135 1.00 0.69 H new ATOM 652 N VAL A 41 -6.640 8.562 -1.799 1.00 0.53 N ATOM 653 CA VAL A 41 -5.983 9.108 -2.972 1.00 0.59 C ATOM 654 C VAL A 41 -4.520 8.690 -2.936 1.00 0.49 C ATOM 655 O VAL A 41 -3.982 8.367 -1.881 1.00 0.40 O ATOM 656 CB VAL A 41 -6.170 10.635 -3.030 1.00 0.78 C ATOM 657 CG1 VAL A 41 -5.890 11.298 -1.674 1.00 0.80 C ATOM 658 CG2 VAL A 41 -5.317 11.284 -4.134 1.00 0.88 C ATOM 0 H VAL A 41 -6.171 8.815 -0.929 1.00 0.53 H new ATOM 0 HA VAL A 41 -6.428 8.716 -3.886 1.00 0.59 H new ATOM 0 HB VAL A 41 -7.218 10.804 -3.278 1.00 0.78 H new ATOM 0 HG11 VAL A 41 -6.033 12.375 -1.759 1.00 0.80 H new ATOM 0 HG12 VAL A 41 -6.575 10.899 -0.926 1.00 0.80 H new ATOM 0 HG13 VAL A 41 -4.863 11.091 -1.373 1.00 0.80 H new ATOM 0 HG21 VAL A 41 -5.483 12.361 -4.136 1.00 0.88 H new ATOM 0 HG22 VAL A 41 -4.263 11.079 -3.947 1.00 0.88 H new ATOM 0 HG23 VAL A 41 -5.600 10.872 -5.102 1.00 0.88 H new ATOM 668 N CYS A 42 -3.895 8.690 -4.110 1.00 0.57 N ATOM 669 CA CYS A 42 -2.497 8.345 -4.298 1.00 0.54 C ATOM 670 C CYS A 42 -1.599 9.143 -3.343 1.00 0.50 C ATOM 671 O CYS A 42 -1.577 10.372 -3.431 1.00 0.56 O ATOM 672 CB CYS A 42 -2.091 8.687 -5.746 1.00 0.64 C ATOM 673 SG CYS A 42 -1.085 7.514 -6.698 1.00 1.00 S ATOM 0 H CYS A 42 -4.365 8.938 -4.980 1.00 0.57 H new ATOM 0 HA CYS A 42 -2.373 7.281 -4.095 1.00 0.54 H new ATOM 0 HB2 CYS A 42 -3.008 8.861 -6.309 1.00 0.64 H new ATOM 0 HB3 CYS A 42 -1.550 9.633 -5.718 1.00 0.64 H new ATOM 678 N PRO A 43 -0.803 8.492 -2.484 1.00 0.48 N ATOM 679 CA PRO A 43 0.429 9.088 -2.007 1.00 0.70 C ATOM 680 C PRO A 43 1.404 9.200 -3.186 1.00 0.92 C ATOM 681 O PRO A 43 1.143 8.667 -4.265 1.00 1.20 O ATOM 682 CB PRO A 43 0.929 8.175 -0.888 1.00 0.82 C ATOM 683 CG PRO A 43 0.196 6.842 -1.069 1.00 0.61 C ATOM 684 CD PRO A 43 -0.959 7.124 -2.031 1.00 0.45 C ATOM 0 HA PRO A 43 0.307 10.097 -1.613 1.00 0.70 H new ATOM 0 HB2 PRO A 43 2.009 8.038 -0.950 1.00 0.82 H new ATOM 0 HB3 PRO A 43 0.718 8.606 0.091 1.00 0.82 H new ATOM 0 HG2 PRO A 43 0.864 6.081 -1.473 1.00 0.61 H new ATOM 0 HG3 PRO A 43 -0.174 6.467 -0.115 1.00 0.61 H new ATOM 0 HD2 PRO A 43 -0.938 6.433 -2.874 1.00 0.45 H new ATOM 0 HD3 PRO A 43 -1.919 6.989 -1.533 1.00 0.45 H new ATOM 692 N LYS A 44 2.513 9.923 -3.008 1.00 1.09 N ATOM 693 CA LYS A 44 3.428 10.231 -4.101 1.00 1.29 C ATOM 694 C LYS A 44 4.852 9.917 -3.665 1.00 1.23 C ATOM 695 O LYS A 44 5.240 10.245 -2.546 1.00 1.27 O ATOM 696 CB LYS A 44 3.251 11.700 -4.525 1.00 1.62 C ATOM 697 CG LYS A 44 2.452 11.814 -5.830 1.00 2.03 C ATOM 698 CD LYS A 44 3.342 11.548 -7.051 1.00 3.63 C ATOM 699 CE LYS A 44 2.526 11.419 -8.346 1.00 4.64 C ATOM 700 NZ LYS A 44 1.785 12.655 -8.675 1.00 4.57 N ATOM 0 H LYS A 44 2.797 10.307 -2.107 1.00 1.09 H new ATOM 0 HA LYS A 44 3.207 9.615 -4.973 1.00 1.29 H new ATOM 0 HB2 LYS A 44 2.740 12.249 -3.734 1.00 1.62 H new ATOM 0 HB3 LYS A 44 4.229 12.163 -4.654 1.00 1.62 H new ATOM 0 HG2 LYS A 44 1.626 11.103 -5.817 1.00 2.03 H new ATOM 0 HG3 LYS A 44 2.014 12.809 -5.906 1.00 2.03 H new ATOM 0 HD2 LYS A 44 4.063 12.359 -7.157 1.00 3.63 H new ATOM 0 HD3 LYS A 44 3.913 10.633 -6.890 1.00 3.63 H new ATOM 0 HE2 LYS A 44 3.195 11.171 -9.170 1.00 4.64 H new ATOM 0 HE3 LYS A 44 1.822 10.593 -8.247 1.00 4.64 H new ATOM 0 HZ1 LYS A 44 1.251 12.516 -9.557 1.00 4.57 H new ATOM 0 HZ2 LYS A 44 1.126 12.880 -7.903 1.00 4.57 H new ATOM 0 HZ3 LYS A 44 2.456 13.440 -8.797 1.00 4.57 H new ATOM 714 N SER A 45 5.613 9.249 -4.536 1.00 1.23 N ATOM 715 CA SER A 45 6.970 8.824 -4.247 1.00 1.18 C ATOM 716 C SER A 45 7.842 10.024 -3.880 1.00 1.18 C ATOM 717 O SER A 45 7.764 11.054 -4.547 1.00 1.41 O ATOM 718 CB SER A 45 7.528 8.104 -5.475 1.00 1.23 C ATOM 719 OG SER A 45 6.597 7.150 -5.955 1.00 1.60 O ATOM 0 H SER A 45 5.294 8.989 -5.469 1.00 1.23 H new ATOM 0 HA SER A 45 6.970 8.145 -3.395 1.00 1.18 H new ATOM 0 HB2 SER A 45 7.752 8.828 -6.258 1.00 1.23 H new ATOM 0 HB3 SER A 45 8.465 7.610 -5.220 1.00 1.23 H new ATOM 0 HG SER A 45 6.453 6.461 -5.273 1.00 1.60 H new ATOM 725 N SER A 46 8.673 9.884 -2.844 1.00 1.04 N ATOM 726 CA SER A 46 9.602 10.915 -2.421 1.00 1.05 C ATOM 727 C SER A 46 11.011 10.339 -2.381 1.00 0.92 C ATOM 728 O SER A 46 11.248 9.186 -2.746 1.00 0.85 O ATOM 729 CB SER A 46 9.187 11.463 -1.053 1.00 1.10 C ATOM 730 OG SER A 46 9.530 10.550 -0.025 1.00 0.96 O ATOM 0 H SER A 46 8.714 9.039 -2.274 1.00 1.04 H new ATOM 0 HA SER A 46 9.586 11.742 -3.131 1.00 1.05 H new ATOM 0 HB2 SER A 46 9.677 12.420 -0.875 1.00 1.10 H new ATOM 0 HB3 SER A 46 8.113 11.647 -1.040 1.00 1.10 H new ATOM 0 HG SER A 46 9.296 9.640 -0.304 1.00 0.96 H new ATOM 736 N LEU A 47 11.965 11.187 -1.998 1.00 1.02 N ATOM 737 CA LEU A 47 13.368 10.834 -2.118 1.00 1.01 C ATOM 738 C LEU A 47 13.657 9.880 -0.978 1.00 0.79 C ATOM 739 O LEU A 47 14.422 8.928 -1.089 1.00 0.78 O ATOM 740 CB LEU A 47 14.202 12.124 -2.088 1.00 1.26 C ATOM 741 CG LEU A 47 15.675 11.992 -1.667 1.00 1.29 C ATOM 742 CD1 LEU A 47 15.912 11.664 -0.199 1.00 1.21 C ATOM 743 CD2 LEU A 47 16.413 11.025 -2.619 1.00 1.32 C ATOM 0 H LEU A 47 11.789 12.112 -1.607 1.00 1.02 H new ATOM 0 HA LEU A 47 13.623 10.338 -3.055 1.00 1.01 H new ATOM 0 HB2 LEU A 47 14.172 12.570 -3.082 1.00 1.26 H new ATOM 0 HB3 LEU A 47 13.717 12.826 -1.409 1.00 1.26 H new ATOM 0 HG LEU A 47 16.103 12.989 -1.765 1.00 1.29 H new ATOM 0 HD11 LEU A 47 16.983 11.594 -0.010 1.00 1.21 H new ATOM 0 HD12 LEU A 47 15.485 12.450 0.423 1.00 1.21 H new ATOM 0 HD13 LEU A 47 15.438 10.713 0.042 1.00 1.21 H new ATOM 0 HD21 LEU A 47 17.455 10.938 -2.313 1.00 1.32 H new ATOM 0 HD22 LEU A 47 15.940 10.044 -2.579 1.00 1.32 H new ATOM 0 HD23 LEU A 47 16.365 11.410 -3.638 1.00 1.32 H new ATOM 755 N LEU A 48 13.081 10.216 0.170 1.00 0.82 N ATOM 756 CA LEU A 48 13.350 9.547 1.412 1.00 0.87 C ATOM 757 C LEU A 48 12.428 8.337 1.565 1.00 0.75 C ATOM 758 O LEU A 48 12.823 7.363 2.200 1.00 0.99 O ATOM 759 CB LEU A 48 13.289 10.565 2.559 1.00 1.19 C ATOM 760 CG LEU A 48 11.937 11.290 2.709 1.00 1.78 C ATOM 761 CD1 LEU A 48 11.561 11.343 4.193 1.00 2.01 C ATOM 762 CD2 LEU A 48 11.985 12.722 2.155 1.00 2.78 C ATOM 0 H LEU A 48 12.405 10.975 0.253 1.00 0.82 H new ATOM 0 HA LEU A 48 14.359 9.136 1.433 1.00 0.87 H new ATOM 0 HB2 LEU A 48 13.516 10.052 3.494 1.00 1.19 H new ATOM 0 HB3 LEU A 48 14.070 11.310 2.407 1.00 1.19 H new ATOM 0 HG LEU A 48 11.194 10.734 2.137 1.00 1.78 H new ATOM 0 HD11 LEU A 48 10.605 11.855 4.308 1.00 2.01 H new ATOM 0 HD12 LEU A 48 11.479 10.329 4.584 1.00 2.01 H new ATOM 0 HD13 LEU A 48 12.331 11.883 4.744 1.00 2.01 H new ATOM 0 HD21 LEU A 48 11.011 13.194 2.282 1.00 2.78 H new ATOM 0 HD22 LEU A 48 12.739 13.296 2.694 1.00 2.78 H new ATOM 0 HD23 LEU A 48 12.239 12.694 1.095 1.00 2.78 H new ATOM 774 N ILE A 49 11.223 8.374 0.972 1.00 0.61 N ATOM 775 CA ILE A 49 10.238 7.309 1.097 1.00 0.51 C ATOM 776 C ILE A 49 9.696 6.936 -0.281 1.00 0.53 C ATOM 777 O ILE A 49 9.233 7.790 -1.037 1.00 0.77 O ATOM 778 CB ILE A 49 9.113 7.742 2.045 1.00 0.67 C ATOM 779 CG1 ILE A 49 9.669 7.957 3.464 1.00 0.92 C ATOM 780 CG2 ILE A 49 7.995 6.693 2.071 1.00 0.68 C ATOM 781 CD1 ILE A 49 8.635 8.562 4.417 1.00 1.92 C ATOM 0 H ILE A 49 10.912 9.152 0.391 1.00 0.61 H new ATOM 0 HA ILE A 49 10.712 6.424 1.522 1.00 0.51 H new ATOM 0 HB ILE A 49 8.697 8.681 1.681 1.00 0.67 H new ATOM 0 HG12 ILE A 49 10.012 7.003 3.864 1.00 0.92 H new ATOM 0 HG13 ILE A 49 10.539 8.612 3.414 1.00 0.92 H new ATOM 0 HG21 ILE A 49 7.206 7.019 2.749 1.00 0.68 H new ATOM 0 HG22 ILE A 49 7.585 6.574 1.068 1.00 0.68 H new ATOM 0 HG23 ILE A 49 8.398 5.740 2.414 1.00 0.68 H new ATOM 0 HD11 ILE A 49 9.081 8.692 5.403 1.00 1.92 H new ATOM 0 HD12 ILE A 49 8.311 9.530 4.035 1.00 1.92 H new ATOM 0 HD13 ILE A 49 7.776 7.895 4.492 1.00 1.92 H new ATOM 793 N LYS A 50 9.713 5.641 -0.595 1.00 0.55 N ATOM 794 CA LYS A 50 9.196 5.141 -1.846 1.00 0.68 C ATOM 795 C LYS A 50 7.773 4.677 -1.577 1.00 0.56 C ATOM 796 O LYS A 50 7.547 3.559 -1.117 1.00 0.80 O ATOM 797 CB LYS A 50 10.137 4.069 -2.417 1.00 0.87 C ATOM 798 CG LYS A 50 9.438 3.114 -3.396 1.00 1.04 C ATOM 799 CD LYS A 50 10.437 2.529 -4.414 1.00 1.58 C ATOM 800 CE LYS A 50 10.448 3.240 -5.785 1.00 2.09 C ATOM 801 NZ LYS A 50 10.947 4.632 -5.735 1.00 3.45 N ATOM 0 H LYS A 50 10.088 4.917 0.018 1.00 0.55 H new ATOM 0 HA LYS A 50 9.155 5.902 -2.625 1.00 0.68 H new ATOM 0 HB2 LYS A 50 10.968 4.557 -2.926 1.00 0.87 H new ATOM 0 HB3 LYS A 50 10.561 3.491 -1.596 1.00 0.87 H new ATOM 0 HG2 LYS A 50 8.964 2.304 -2.842 1.00 1.04 H new ATOM 0 HG3 LYS A 50 8.646 3.646 -3.924 1.00 1.04 H new ATOM 0 HD2 LYS A 50 11.439 2.575 -3.988 1.00 1.58 H new ATOM 0 HD3 LYS A 50 10.204 1.475 -4.568 1.00 1.58 H new ATOM 0 HE2 LYS A 50 11.067 2.667 -6.475 1.00 2.09 H new ATOM 0 HE3 LYS A 50 9.436 3.242 -6.191 1.00 2.09 H new ATOM 0 HZ1 LYS A 50 10.925 5.043 -6.690 1.00 3.45 H new ATOM 0 HZ2 LYS A 50 10.343 5.195 -5.102 1.00 3.45 H new ATOM 0 HZ3 LYS A 50 11.924 4.638 -5.378 1.00 3.45 H new ATOM 815 N TYR A 51 6.825 5.531 -1.947 1.00 0.81 N ATOM 816 CA TYR A 51 5.437 5.153 -2.113 1.00 0.75 C ATOM 817 C TYR A 51 5.232 4.547 -3.493 1.00 0.75 C ATOM 818 O TYR A 51 5.898 4.951 -4.446 1.00 0.85 O ATOM 819 CB TYR A 51 4.554 6.388 -1.991 1.00 0.85 C ATOM 820 CG TYR A 51 4.626 7.032 -0.629 1.00 1.10 C ATOM 821 CD1 TYR A 51 3.787 6.571 0.398 1.00 1.52 C ATOM 822 CD2 TYR A 51 5.560 8.050 -0.374 1.00 2.66 C ATOM 823 CE1 TYR A 51 3.811 7.199 1.652 1.00 1.56 C ATOM 824 CE2 TYR A 51 5.598 8.665 0.886 1.00 2.99 C ATOM 825 CZ TYR A 51 4.716 8.247 1.895 1.00 1.79 C ATOM 826 OH TYR A 51 4.779 8.811 3.132 1.00 2.17 O ATOM 0 H TYR A 51 7.007 6.516 -2.141 1.00 0.81 H new ATOM 0 HA TYR A 51 5.174 4.426 -1.344 1.00 0.75 H new ATOM 0 HB2 TYR A 51 4.850 7.115 -2.747 1.00 0.85 H new ATOM 0 HB3 TYR A 51 3.521 6.112 -2.202 1.00 0.85 H new ATOM 0 HD1 TYR A 51 3.125 5.736 0.223 1.00 1.52 H new ATOM 0 HD2 TYR A 51 6.248 8.359 -1.147 1.00 2.66 H new ATOM 0 HE1 TYR A 51 3.135 6.878 2.430 1.00 1.56 H new ATOM 0 HE2 TYR A 51 6.304 9.459 1.080 1.00 2.99 H new ATOM 0 HH TYR A 51 5.455 9.520 3.134 1.00 2.17 H new ATOM 836 N MET A 52 4.293 3.603 -3.584 1.00 0.71 N ATOM 837 CA MET A 52 3.595 3.283 -4.818 1.00 0.76 C ATOM 838 C MET A 52 2.114 3.153 -4.484 1.00 0.77 C ATOM 839 O MET A 52 1.788 2.738 -3.373 1.00 1.01 O ATOM 840 CB MET A 52 4.118 1.977 -5.438 1.00 0.87 C ATOM 841 CG MET A 52 4.034 2.066 -6.966 1.00 1.90 C ATOM 842 SD MET A 52 5.207 3.224 -7.722 1.00 3.52 S ATOM 843 CE MET A 52 6.726 2.255 -7.608 1.00 4.00 C ATOM 0 H MET A 52 3.997 3.036 -2.790 1.00 0.71 H new ATOM 0 HA MET A 52 3.762 4.072 -5.552 1.00 0.76 H new ATOM 0 HB2 MET A 52 5.149 1.803 -5.130 1.00 0.87 H new ATOM 0 HB3 MET A 52 3.531 1.131 -5.080 1.00 0.87 H new ATOM 0 HG2 MET A 52 4.203 1.074 -7.384 1.00 1.90 H new ATOM 0 HG3 MET A 52 3.022 2.361 -7.244 1.00 1.90 H new ATOM 0 HE1 MET A 52 7.539 2.794 -8.095 1.00 4.00 H new ATOM 0 HE2 MET A 52 6.976 2.092 -6.560 1.00 4.00 H new ATOM 0 HE3 MET A 52 6.582 1.293 -8.101 1.00 4.00 H new ATOM 853 N CYS A 53 1.247 3.504 -5.437 1.00 0.70 N ATOM 854 CA CYS A 53 -0.194 3.294 -5.393 1.00 0.59 C ATOM 855 C CYS A 53 -0.518 2.175 -6.379 1.00 0.70 C ATOM 856 O CYS A 53 0.190 2.013 -7.372 1.00 0.72 O ATOM 857 CB CYS A 53 -0.941 4.558 -5.854 1.00 0.43 C ATOM 858 SG CYS A 53 -0.201 6.146 -5.401 1.00 0.60 S ATOM 0 H CYS A 53 1.548 3.962 -6.297 1.00 0.70 H new ATOM 0 HA CYS A 53 -0.498 3.052 -4.375 1.00 0.59 H new ATOM 0 HB2 CYS A 53 -1.033 4.522 -6.939 1.00 0.43 H new ATOM 0 HB3 CYS A 53 -1.951 4.524 -5.447 1.00 0.43 H new ATOM 863 N CYS A 54 -1.614 1.458 -6.156 1.00 0.84 N ATOM 864 CA CYS A 54 -2.257 0.615 -7.151 1.00 0.78 C ATOM 865 C CYS A 54 -3.778 0.720 -6.945 1.00 0.71 C ATOM 866 O CYS A 54 -4.218 1.152 -5.876 1.00 0.63 O ATOM 867 CB CYS A 54 -1.659 -0.819 -7.086 1.00 0.77 C ATOM 868 SG CYS A 54 -1.685 -1.768 -5.525 1.00 0.72 S ATOM 0 H CYS A 54 -2.090 1.448 -5.254 1.00 0.84 H new ATOM 0 HA CYS A 54 -2.065 0.941 -8.173 1.00 0.78 H new ATOM 0 HB2 CYS A 54 -2.178 -1.418 -7.834 1.00 0.77 H new ATOM 0 HB3 CYS A 54 -0.618 -0.747 -7.401 1.00 0.77 H new ATOM 873 N ASN A 55 -4.554 0.084 -7.837 1.00 0.68 N ATOM 874 CA ASN A 55 -5.980 -0.185 -7.629 1.00 0.59 C ATOM 875 C ASN A 55 -6.512 -1.431 -8.360 1.00 0.60 C ATOM 876 O ASN A 55 -7.162 -1.379 -9.397 1.00 0.73 O ATOM 877 CB ASN A 55 -6.774 1.013 -8.081 1.00 0.69 C ATOM 878 CG ASN A 55 -6.425 1.414 -9.514 1.00 0.80 C ATOM 879 OD1 ASN A 55 -5.543 0.858 -10.168 1.00 1.66 O ATOM 880 ND2 ASN A 55 -7.096 2.438 -10.009 1.00 1.88 N ATOM 0 H ASN A 55 -4.203 -0.260 -8.731 1.00 0.68 H new ATOM 0 HA ASN A 55 -6.096 -0.382 -6.563 1.00 0.59 H new ATOM 0 HB2 ASN A 55 -7.839 0.790 -8.015 1.00 0.69 H new ATOM 0 HB3 ASN A 55 -6.581 1.851 -7.411 1.00 0.69 H new ATOM 0 HD21 ASN A 55 -6.886 2.780 -10.947 1.00 1.88 H new ATOM 0 HD22 ASN A 55 -7.824 2.887 -9.453 1.00 1.88 H new ATOM 887 N THR A 56 -6.284 -2.589 -7.691 1.00 0.51 N ATOM 888 CA THR A 56 -6.503 -3.940 -8.217 1.00 0.60 C ATOM 889 C THR A 56 -6.513 -5.015 -7.109 1.00 0.59 C ATOM 890 O THR A 56 -5.955 -4.819 -6.029 1.00 0.51 O ATOM 891 CB THR A 56 -5.417 -4.281 -9.255 1.00 0.71 C ATOM 892 OG1 THR A 56 -4.157 -3.809 -8.839 1.00 0.63 O ATOM 893 CG2 THR A 56 -5.678 -3.669 -10.627 1.00 0.93 C ATOM 0 H THR A 56 -5.929 -2.596 -6.735 1.00 0.51 H new ATOM 0 HA THR A 56 -7.488 -3.944 -8.685 1.00 0.60 H new ATOM 0 HB THR A 56 -5.438 -5.368 -9.334 1.00 0.71 H new ATOM 0 HG1 THR A 56 -4.132 -3.762 -7.860 1.00 0.63 H new ATOM 0 HG21 THR A 56 -4.875 -3.949 -11.309 1.00 0.93 H new ATOM 0 HG22 THR A 56 -6.628 -4.037 -11.015 1.00 0.93 H new ATOM 0 HG23 THR A 56 -5.718 -2.583 -10.540 1.00 0.93 H new ATOM 901 N ASN A 57 -7.157 -6.159 -7.388 1.00 0.75 N ATOM 902 CA ASN A 57 -7.306 -7.280 -6.461 1.00 0.86 C ATOM 903 C ASN A 57 -5.945 -7.808 -6.029 1.00 0.86 C ATOM 904 O ASN A 57 -5.284 -8.490 -6.807 1.00 0.93 O ATOM 905 CB ASN A 57 -8.093 -8.427 -7.116 1.00 1.10 C ATOM 906 CG ASN A 57 -9.573 -8.101 -7.239 1.00 2.23 C ATOM 907 OD1 ASN A 57 -10.037 -7.675 -8.290 1.00 3.87 O ATOM 908 ND2 ASN A 57 -10.327 -8.282 -6.156 1.00 2.32 N ATOM 0 H ASN A 57 -7.599 -6.330 -8.291 1.00 0.75 H new ATOM 0 HA ASN A 57 -7.849 -6.914 -5.590 1.00 0.86 H new ATOM 0 HB2 ASN A 57 -7.683 -8.630 -8.105 1.00 1.10 H new ATOM 0 HB3 ASN A 57 -7.969 -9.335 -6.526 1.00 1.10 H new ATOM 0 HD21 ASN A 57 -11.323 -8.064 -6.186 1.00 2.32 H new ATOM 0 HD22 ASN A 57 -9.908 -8.638 -5.297 1.00 2.32 H new ATOM 915 N LYS A 58 -5.556 -7.547 -4.779 1.00 0.82 N ATOM 916 CA LYS A 58 -4.360 -8.136 -4.192 1.00 0.82 C ATOM 917 C LYS A 58 -3.096 -7.810 -4.993 1.00 0.78 C ATOM 918 O LYS A 58 -2.202 -8.640 -5.131 1.00 0.81 O ATOM 919 CB LYS A 58 -4.572 -9.635 -3.942 1.00 0.89 C ATOM 920 CG LYS A 58 -5.765 -9.853 -2.993 1.00 1.06 C ATOM 921 CD LYS A 58 -5.335 -10.480 -1.663 1.00 1.28 C ATOM 922 CE LYS A 58 -4.944 -11.956 -1.834 1.00 1.66 C ATOM 923 NZ LYS A 58 -4.494 -12.550 -0.558 1.00 2.13 N ATOM 0 H LYS A 58 -6.062 -6.923 -4.151 1.00 0.82 H new ATOM 0 HA LYS A 58 -4.189 -7.677 -3.218 1.00 0.82 H new ATOM 0 HB2 LYS A 58 -4.752 -10.147 -4.887 1.00 0.89 H new ATOM 0 HB3 LYS A 58 -3.671 -10.070 -3.510 1.00 0.89 H new ATOM 0 HG2 LYS A 58 -6.255 -8.898 -2.802 1.00 1.06 H new ATOM 0 HG3 LYS A 58 -6.500 -10.497 -3.476 1.00 1.06 H new ATOM 0 HD2 LYS A 58 -4.491 -9.924 -1.254 1.00 1.28 H new ATOM 0 HD3 LYS A 58 -6.149 -10.400 -0.942 1.00 1.28 H new ATOM 0 HE2 LYS A 58 -5.797 -12.517 -2.217 1.00 1.66 H new ATOM 0 HE3 LYS A 58 -4.149 -12.039 -2.575 1.00 1.66 H new ATOM 0 HZ1 LYS A 58 -3.960 -13.422 -0.750 1.00 2.13 H new ATOM 0 HZ2 LYS A 58 -3.883 -11.874 -0.057 1.00 2.13 H new ATOM 0 HZ3 LYS A 58 -5.321 -12.773 0.032 1.00 2.13 H new ATOM 937 N CYS A 59 -3.011 -6.561 -5.460 1.00 0.76 N ATOM 938 CA CYS A 59 -1.770 -5.977 -5.962 1.00 0.74 C ATOM 939 C CYS A 59 -0.775 -5.744 -4.830 1.00 0.75 C ATOM 940 O CYS A 59 0.432 -5.852 -5.031 1.00 1.17 O ATOM 941 CB CYS A 59 -2.060 -4.657 -6.690 1.00 0.83 C ATOM 942 SG CYS A 59 -2.996 -3.369 -5.811 1.00 1.58 S ATOM 0 H CYS A 59 -3.808 -5.925 -5.499 1.00 0.76 H new ATOM 0 HA CYS A 59 -1.326 -6.682 -6.665 1.00 0.74 H new ATOM 0 HB2 CYS A 59 -1.104 -4.226 -6.989 1.00 0.83 H new ATOM 0 HB3 CYS A 59 -2.603 -4.895 -7.605 1.00 0.83 H new ATOM 947 N ASN A 60 -1.291 -5.391 -3.655 1.00 0.68 N ATOM 948 CA ASN A 60 -0.524 -5.003 -2.485 1.00 0.96 C ATOM 949 C ASN A 60 -0.678 -6.074 -1.405 1.00 1.82 C ATOM 950 O ASN A 60 -1.718 -6.737 -1.377 1.00 3.29 O ATOM 951 CB ASN A 60 -1.049 -3.643 -2.017 1.00 1.00 C ATOM 952 CG ASN A 60 -0.682 -3.363 -0.565 1.00 1.12 C ATOM 953 OD1 ASN A 60 0.441 -2.965 -0.259 1.00 2.36 O ATOM 954 ND2 ASN A 60 -1.633 -3.583 0.339 1.00 1.33 N ATOM 0 H ASN A 60 -2.297 -5.368 -3.491 1.00 0.68 H new ATOM 0 HA ASN A 60 0.539 -4.916 -2.711 1.00 0.96 H new ATOM 0 HB2 ASN A 60 -0.641 -2.858 -2.653 1.00 1.00 H new ATOM 0 HB3 ASN A 60 -2.133 -3.613 -2.130 1.00 1.00 H new ATOM 0 HD21 ASN A 60 -1.444 -3.421 1.328 1.00 1.33 H new ATOM 0 HD22 ASN A 60 -2.552 -3.913 0.043 1.00 1.33 H new TER 961 ASN A 60