USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=17 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= 2.58 K(o=3.8,f=-12!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ -165:sc= 1.25 (180deg=0) USER MOD Set 2.1: A 2 LYS NZ :NH3+ -145:sc= 1.17 (180deg=-0.125) USER MOD Set 2.2: A 57 ASN : amide:sc= 1.15 K(o=2.3,f=-5.3) USER MOD Single : A 1 LEU N :NH3+ 134:sc= 0.143 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -2.87! C(o=-2.9!,f=-6.1!) USER MOD Single : A 12 LYS NZ :NH3+ -144:sc= 2.3 (180deg=-0.201) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 153:sc= 1.24 (180deg=1.18) USER MOD Single : A 19 ASN : amide:sc= -0.415 X(o=-0.42,f=-0.34) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 0.596 (180deg=0.53) USER MOD Single : A 24 MET CE :methyl -178:sc= 0 (180deg=-0.0105) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.112 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+ 134:sc= 1.23 (180deg=0.857) USER MOD Single : A 44 LYS NZ :NH3+ -172:sc= 1.24 (180deg=1.14) USER MOD Single : A 45 SER OG : rot 180:sc= 0.894 USER MOD Single : A 46 SER OG : rot -43:sc= 1.63 USER MOD Single : A 50 LYS NZ :NH3+ -154:sc= 1.23 (180deg=0.944) USER MOD Single : A 51 TYR OH : rot -105:sc= 0.59 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.261 X(o=-0.26,f=-0.47) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.4 USER MOD Single : A 60 ASN : amide:sc= 1.85 K(o=1.9,f=-8.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.512 -4.126 -4.130 1.00 1.07 N ATOM 2 CA LEU A 1 -11.039 -4.104 -4.104 1.00 0.93 C ATOM 3 C LEU A 1 -10.602 -4.680 -2.767 1.00 0.86 C ATOM 4 O LEU A 1 -11.361 -4.556 -1.807 1.00 0.88 O ATOM 5 CB LEU A 1 -10.525 -2.668 -4.266 1.00 0.79 C ATOM 6 CG LEU A 1 -9.012 -2.500 -4.041 1.00 0.68 C ATOM 7 CD1 LEU A 1 -8.200 -3.132 -5.174 1.00 0.83 C ATOM 8 CD2 LEU A 1 -8.719 -1.003 -3.984 1.00 0.60 C ATOM 0 H1 LEU A 1 -12.867 -3.212 -4.477 1.00 1.07 H new ATOM 0 H2 LEU A 1 -12.837 -4.886 -4.762 1.00 1.07 H new ATOM 0 H3 LEU A 1 -12.874 -4.296 -3.170 1.00 1.07 H new ATOM 0 HA LEU A 1 -10.630 -4.693 -4.925 1.00 0.93 H new ATOM 0 HB2 LEU A 1 -10.771 -2.319 -5.269 1.00 0.79 H new ATOM 0 HB3 LEU A 1 -11.057 -2.024 -3.565 1.00 0.79 H new ATOM 0 HG LEU A 1 -8.728 -3.000 -3.115 1.00 0.68 H new ATOM 0 HD11 LEU A 1 -7.136 -2.993 -4.980 1.00 0.83 H new ATOM 0 HD12 LEU A 1 -8.423 -4.197 -5.231 1.00 0.83 H new ATOM 0 HD13 LEU A 1 -8.462 -2.656 -6.119 1.00 0.83 H new ATOM 0 HD21 LEU A 1 -7.652 -0.847 -3.825 1.00 0.60 H new ATOM 0 HD22 LEU A 1 -9.018 -0.538 -4.923 1.00 0.60 H new ATOM 0 HD23 LEU A 1 -9.278 -0.554 -3.163 1.00 0.60 H new ATOM 20 N LYS A 2 -9.428 -5.310 -2.711 1.00 0.87 N ATOM 21 CA LYS A 2 -8.845 -5.809 -1.482 1.00 0.79 C ATOM 22 C LYS A 2 -7.353 -5.518 -1.502 1.00 0.80 C ATOM 23 O LYS A 2 -6.777 -5.451 -2.586 1.00 1.09 O ATOM 24 CB LYS A 2 -9.093 -7.318 -1.378 1.00 1.09 C ATOM 25 CG LYS A 2 -10.595 -7.619 -1.318 1.00 1.09 C ATOM 26 CD LYS A 2 -10.864 -9.069 -0.917 1.00 1.10 C ATOM 27 CE LYS A 2 -10.610 -10.089 -2.036 1.00 2.06 C ATOM 28 NZ LYS A 2 -11.525 -9.907 -3.183 1.00 3.50 N ATOM 0 H LYS A 2 -8.853 -5.487 -3.535 1.00 0.87 H new ATOM 0 HA LYS A 2 -9.299 -5.321 -0.619 1.00 0.79 H new ATOM 0 HB2 LYS A 2 -8.650 -7.824 -2.236 1.00 1.09 H new ATOM 0 HB3 LYS A 2 -8.603 -7.711 -0.488 1.00 1.09 H new ATOM 0 HG2 LYS A 2 -11.072 -6.949 -0.603 1.00 1.09 H new ATOM 0 HG3 LYS A 2 -11.045 -7.421 -2.291 1.00 1.09 H new ATOM 0 HD2 LYS A 2 -10.236 -9.320 -0.062 1.00 1.10 H new ATOM 0 HD3 LYS A 2 -11.900 -9.157 -0.589 1.00 1.10 H new ATOM 0 HE2 LYS A 2 -9.579 -9.999 -2.379 1.00 2.06 H new ATOM 0 HE3 LYS A 2 -10.726 -11.097 -1.638 1.00 2.06 H new ATOM 0 HZ1 LYS A 2 -11.759 -10.835 -3.591 1.00 3.50 H new ATOM 0 HZ2 LYS A 2 -12.397 -9.440 -2.861 1.00 3.50 H new ATOM 0 HZ3 LYS A 2 -11.063 -9.318 -3.905 1.00 3.50 H new ATOM 42 N CYS A 3 -6.736 -5.379 -0.327 1.00 0.67 N ATOM 43 CA CYS A 3 -5.301 -5.161 -0.186 1.00 0.81 C ATOM 44 C CYS A 3 -4.780 -6.121 0.875 1.00 0.58 C ATOM 45 O CYS A 3 -5.551 -6.648 1.678 1.00 0.59 O ATOM 46 CB CYS A 3 -4.989 -3.711 0.199 1.00 1.07 C ATOM 47 SG CYS A 3 -5.681 -2.429 -0.867 1.00 1.72 S ATOM 0 H CYS A 3 -7.230 -5.416 0.565 1.00 0.67 H new ATOM 0 HA CYS A 3 -4.809 -5.348 -1.141 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -5.349 -3.542 1.214 1.00 1.07 H new ATOM 0 HB3 CYS A 3 -3.906 -3.589 0.221 1.00 1.07 H new ATOM 52 N ASN A 4 -3.471 -6.364 0.877 1.00 0.66 N ATOM 53 CA ASN A 4 -2.860 -7.334 1.772 1.00 0.58 C ATOM 54 C ASN A 4 -2.403 -6.655 3.057 1.00 0.70 C ATOM 55 O ASN A 4 -2.607 -5.461 3.279 1.00 1.08 O ATOM 56 CB ASN A 4 -1.664 -8.003 1.085 1.00 0.75 C ATOM 57 CG ASN A 4 -2.066 -8.761 -0.171 1.00 0.87 C ATOM 58 OD1 ASN A 4 -2.985 -9.584 -0.142 1.00 1.37 O ATOM 59 ND2 ASN A 4 -1.378 -8.495 -1.273 1.00 0.96 N ATOM 0 H ASN A 4 -2.809 -5.894 0.259 1.00 0.66 H new ATOM 0 HA ASN A 4 -3.602 -8.094 2.019 1.00 0.58 H new ATOM 0 HB2 ASN A 4 -0.925 -7.244 0.827 1.00 0.75 H new ATOM 0 HB3 ASN A 4 -1.185 -8.690 1.783 1.00 0.75 H new ATOM 0 HD21 ASN A 4 -1.601 -8.979 -2.143 1.00 0.96 H new ATOM 0 HD22 ASN A 4 -0.626 -7.806 -1.251 1.00 0.96 H new ATOM 66 N GLN A 5 -1.766 -7.435 3.922 1.00 0.96 N ATOM 67 CA GLN A 5 -0.948 -6.908 5.013 1.00 1.28 C ATOM 68 C GLN A 5 0.460 -7.467 4.853 1.00 1.51 C ATOM 69 O GLN A 5 0.769 -8.104 3.846 1.00 2.06 O ATOM 70 CB GLN A 5 -1.581 -7.184 6.389 1.00 1.91 C ATOM 71 CG GLN A 5 -2.453 -8.424 6.336 1.00 3.42 C ATOM 72 CD GLN A 5 -1.671 -9.657 5.884 1.00 5.67 C ATOM 73 OE1 GLN A 5 -0.538 -9.871 6.301 1.00 6.73 O ATOM 74 NE2 GLN A 5 -2.226 -10.427 4.950 1.00 6.98 N ATOM 0 H GLN A 5 -1.801 -8.454 3.888 1.00 0.96 H new ATOM 0 HA GLN A 5 -0.892 -5.821 4.962 1.00 1.28 H new ATOM 0 HB2 GLN A 5 -0.798 -7.315 7.136 1.00 1.91 H new ATOM 0 HB3 GLN A 5 -2.178 -6.326 6.700 1.00 1.91 H new ATOM 0 HG2 GLN A 5 -2.881 -8.608 7.321 1.00 3.42 H new ATOM 0 HG3 GLN A 5 -3.285 -8.253 5.653 1.00 3.42 H new ATOM 0 HE21 GLN A 5 -3.170 -10.228 4.620 1.00 6.98 H new ATOM 0 HE22 GLN A 5 -1.707 -11.216 4.565 1.00 6.98 H new ATOM 83 N LEU A 6 1.324 -7.196 5.823 1.00 1.74 N ATOM 84 CA LEU A 6 2.714 -7.604 5.775 1.00 2.01 C ATOM 85 C LEU A 6 2.843 -9.107 5.535 1.00 2.16 C ATOM 86 O LEU A 6 3.506 -9.533 4.593 1.00 2.74 O ATOM 87 CB LEU A 6 3.404 -7.204 7.089 1.00 2.41 C ATOM 88 CG LEU A 6 3.338 -5.698 7.386 1.00 2.38 C ATOM 89 CD1 LEU A 6 4.110 -5.397 8.674 1.00 3.04 C ATOM 90 CD2 LEU A 6 3.925 -4.886 6.232 1.00 2.92 C ATOM 0 H LEU A 6 1.074 -6.683 6.669 1.00 1.74 H new ATOM 0 HA LEU A 6 3.200 -7.099 4.940 1.00 2.01 H new ATOM 0 HB2 LEU A 6 2.942 -7.749 7.912 1.00 2.41 H new ATOM 0 HB3 LEU A 6 4.449 -7.512 7.049 1.00 2.41 H new ATOM 0 HG LEU A 6 2.292 -5.415 7.507 1.00 2.38 H new ATOM 0 HD11 LEU A 6 4.063 -4.329 8.885 1.00 3.04 H new ATOM 0 HD12 LEU A 6 3.666 -5.950 9.502 1.00 3.04 H new ATOM 0 HD13 LEU A 6 5.151 -5.698 8.553 1.00 3.04 H new ATOM 0 HD21 LEU A 6 3.866 -3.823 6.468 1.00 2.92 H new ATOM 0 HD22 LEU A 6 4.967 -5.167 6.083 1.00 2.92 H new ATOM 0 HD23 LEU A 6 3.361 -5.087 5.321 1.00 2.92 H new ATOM 102 N ILE A 7 2.213 -9.882 6.412 1.00 2.41 N ATOM 103 CA ILE A 7 2.710 -11.119 6.993 1.00 2.97 C ATOM 104 C ILE A 7 1.625 -11.809 7.839 1.00 3.34 C ATOM 105 O ILE A 7 1.242 -12.932 7.524 1.00 4.22 O ATOM 106 CB ILE A 7 4.093 -10.935 7.687 1.00 2.85 C ATOM 107 CG1 ILE A 7 5.268 -11.106 6.704 1.00 3.34 C ATOM 108 CG2 ILE A 7 4.301 -11.893 8.876 1.00 3.79 C ATOM 109 CD1 ILE A 7 6.633 -10.895 7.366 1.00 3.42 C ATOM 0 H ILE A 7 1.282 -9.645 6.756 1.00 2.41 H new ATOM 0 HA ILE A 7 2.925 -11.822 6.188 1.00 2.97 H new ATOM 0 HB ILE A 7 4.081 -9.912 8.062 1.00 2.85 H new ATOM 0 HG12 ILE A 7 5.230 -12.105 6.271 1.00 3.34 H new ATOM 0 HG13 ILE A 7 5.154 -10.398 5.883 1.00 3.34 H new ATOM 0 HG21 ILE A 7 5.282 -11.717 9.318 1.00 3.79 H new ATOM 0 HG22 ILE A 7 3.529 -11.717 9.625 1.00 3.79 H new ATOM 0 HG23 ILE A 7 4.240 -12.924 8.528 1.00 3.79 H new ATOM 0 HD11 ILE A 7 7.421 -11.028 6.625 1.00 3.42 H new ATOM 0 HD12 ILE A 7 6.687 -9.886 7.776 1.00 3.42 H new ATOM 0 HD13 ILE A 7 6.764 -11.620 8.169 1.00 3.42 H new ATOM 121 N PRO A 8 1.130 -11.162 8.906 1.00 3.03 N ATOM 122 CA PRO A 8 0.125 -11.703 9.800 1.00 3.80 C ATOM 123 C PRO A 8 -1.195 -11.748 9.020 1.00 3.83 C ATOM 124 O PRO A 8 -1.735 -10.682 8.725 1.00 3.91 O ATOM 125 CB PRO A 8 0.105 -10.759 11.009 1.00 3.87 C ATOM 126 CG PRO A 8 0.790 -9.465 10.563 1.00 2.97 C ATOM 127 CD PRO A 8 1.492 -9.812 9.254 1.00 2.30 C ATOM 0 HA PRO A 8 0.315 -12.716 10.156 1.00 3.80 H new ATOM 0 HB2 PRO A 8 -0.918 -10.565 11.332 1.00 3.87 H new ATOM 0 HB3 PRO A 8 0.628 -11.203 11.856 1.00 3.87 H new ATOM 0 HG2 PRO A 8 0.064 -8.665 10.420 1.00 2.97 H new ATOM 0 HG3 PRO A 8 1.502 -9.119 11.312 1.00 2.97 H new ATOM 0 HD2 PRO A 8 1.194 -9.121 8.466 1.00 2.30 H new ATOM 0 HD3 PRO A 8 2.573 -9.722 9.364 1.00 2.30 H new ATOM 135 N PRO A 9 -1.675 -12.934 8.594 1.00 3.74 N ATOM 136 CA PRO A 9 -2.526 -13.036 7.422 1.00 3.37 C ATOM 137 C PRO A 9 -3.968 -12.617 7.676 1.00 3.14 C ATOM 138 O PRO A 9 -4.886 -13.432 7.740 1.00 3.73 O ATOM 139 CB PRO A 9 -2.379 -14.455 6.872 1.00 3.32 C ATOM 140 CG PRO A 9 -1.847 -15.271 8.048 1.00 3.63 C ATOM 141 CD PRO A 9 -1.231 -14.255 9.015 1.00 3.86 C ATOM 0 HA PRO A 9 -2.201 -12.320 6.667 1.00 3.37 H new ATOM 0 HB2 PRO A 9 -3.334 -14.844 6.519 1.00 3.32 H new ATOM 0 HB3 PRO A 9 -1.691 -14.483 6.027 1.00 3.32 H new ATOM 0 HG2 PRO A 9 -2.648 -15.833 8.529 1.00 3.63 H new ATOM 0 HG3 PRO A 9 -1.104 -15.996 7.717 1.00 3.63 H new ATOM 0 HD2 PRO A 9 -1.546 -14.458 10.038 1.00 3.86 H new ATOM 0 HD3 PRO A 9 -0.143 -14.319 8.998 1.00 3.86 H new ATOM 149 N PHE A 10 -4.155 -11.303 7.699 1.00 2.52 N ATOM 150 CA PHE A 10 -5.393 -10.634 7.400 1.00 2.07 C ATOM 151 C PHE A 10 -5.136 -9.635 6.248 1.00 1.44 C ATOM 152 O PHE A 10 -5.234 -8.424 6.440 1.00 2.60 O ATOM 153 CB PHE A 10 -6.025 -10.066 8.690 1.00 3.00 C ATOM 154 CG PHE A 10 -5.039 -9.556 9.722 1.00 2.97 C ATOM 155 CD1 PHE A 10 -4.561 -8.236 9.642 1.00 3.76 C ATOM 156 CD2 PHE A 10 -4.531 -10.425 10.707 1.00 3.29 C ATOM 157 CE1 PHE A 10 -3.542 -7.803 10.507 1.00 4.25 C ATOM 158 CE2 PHE A 10 -3.538 -9.980 11.595 1.00 3.48 C ATOM 159 CZ PHE A 10 -3.030 -8.675 11.483 1.00 3.73 C ATOM 0 H PHE A 10 -3.406 -10.654 7.939 1.00 2.52 H new ATOM 0 HA PHE A 10 -6.160 -11.315 7.030 1.00 2.07 H new ATOM 0 HB2 PHE A 10 -6.696 -9.251 8.418 1.00 3.00 H new ATOM 0 HB3 PHE A 10 -6.637 -10.843 9.148 1.00 3.00 H new ATOM 0 HD1 PHE A 10 -4.977 -7.554 8.915 1.00 3.76 H new ATOM 0 HD2 PHE A 10 -4.906 -11.435 10.780 1.00 3.29 H new ATOM 0 HE1 PHE A 10 -3.152 -6.799 10.422 1.00 4.25 H new ATOM 0 HE2 PHE A 10 -3.165 -10.641 12.364 1.00 3.48 H new ATOM 0 HZ PHE A 10 -2.246 -8.342 12.147 1.00 3.73 H new ATOM 169 N TRP A 11 -5.260 -10.189 5.029 1.00 0.85 N ATOM 170 CA TRP A 11 -5.660 -9.434 3.845 1.00 0.78 C ATOM 171 C TRP A 11 -7.153 -9.056 3.910 1.00 1.36 C ATOM 172 O TRP A 11 -7.989 -9.734 4.503 1.00 2.13 O ATOM 173 CB TRP A 11 -5.438 -10.214 2.562 1.00 1.01 C ATOM 174 CG TRP A 11 -6.252 -11.462 2.476 1.00 1.18 C ATOM 175 CD1 TRP A 11 -5.780 -12.696 2.746 1.00 1.30 C ATOM 176 CD2 TRP A 11 -7.686 -11.622 2.201 1.00 1.41 C ATOM 177 NE1 TRP A 11 -6.795 -13.614 2.616 1.00 1.56 N ATOM 178 CE2 TRP A 11 -7.997 -13.010 2.306 1.00 1.65 C ATOM 179 CE3 TRP A 11 -8.761 -10.747 1.899 1.00 1.55 C ATOM 180 CZ2 TRP A 11 -9.295 -13.505 2.113 1.00 2.00 C ATOM 181 CZ3 TRP A 11 -10.085 -11.224 1.830 1.00 1.84 C ATOM 182 CH2 TRP A 11 -10.346 -12.604 1.880 1.00 2.09 C ATOM 0 H TRP A 11 -5.083 -11.177 4.845 1.00 0.85 H new ATOM 0 HA TRP A 11 -5.036 -8.540 3.836 1.00 0.78 H new ATOM 0 HB2 TRP A 11 -5.676 -9.575 1.712 1.00 1.01 H new ATOM 0 HB3 TRP A 11 -4.382 -10.472 2.481 1.00 1.01 H new ATOM 0 HD1 TRP A 11 -4.762 -12.927 3.022 1.00 1.30 H new ATOM 0 HE1 TRP A 11 -6.675 -14.620 2.734 1.00 1.56 H new ATOM 0 HE3 TRP A 11 -8.562 -9.701 1.719 1.00 1.55 H new ATOM 0 HZ2 TRP A 11 -9.484 -14.568 2.143 1.00 2.00 H new ATOM 0 HZ3 TRP A 11 -10.904 -10.525 1.738 1.00 1.84 H new ATOM 0 HH2 TRP A 11 -11.352 -12.970 1.740 1.00 2.09 H new ATOM 192 N LYS A 12 -7.346 -7.756 3.569 1.00 0.99 N ATOM 193 CA LYS A 12 -8.414 -6.838 3.995 1.00 1.10 C ATOM 194 C LYS A 12 -9.202 -6.327 2.783 1.00 0.99 C ATOM 195 O LYS A 12 -8.628 -6.101 1.715 1.00 1.04 O ATOM 196 CB LYS A 12 -7.861 -5.617 4.792 1.00 1.51 C ATOM 197 CG LYS A 12 -6.963 -4.620 4.023 1.00 3.10 C ATOM 198 CD LYS A 12 -5.457 -4.830 4.234 1.00 4.45 C ATOM 199 CE LYS A 12 -4.894 -4.096 5.461 1.00 4.57 C ATOM 200 NZ LYS A 12 -3.416 -4.108 5.450 1.00 6.12 N ATOM 0 H LYS A 12 -6.698 -7.291 2.934 1.00 0.99 H new ATOM 0 HA LYS A 12 -9.070 -7.408 4.653 1.00 1.10 H new ATOM 0 HB2 LYS A 12 -8.709 -5.065 5.196 1.00 1.51 H new ATOM 0 HB3 LYS A 12 -7.294 -5.997 5.642 1.00 1.51 H new ATOM 0 HG2 LYS A 12 -7.183 -4.699 2.958 1.00 3.10 H new ATOM 0 HG3 LYS A 12 -7.222 -3.606 4.328 1.00 3.10 H new ATOM 0 HD2 LYS A 12 -5.260 -5.897 4.338 1.00 4.45 H new ATOM 0 HD3 LYS A 12 -4.925 -4.493 3.345 1.00 4.45 H new ATOM 0 HE2 LYS A 12 -5.253 -3.067 5.471 1.00 4.57 H new ATOM 0 HE3 LYS A 12 -5.259 -4.570 6.372 1.00 4.57 H new ATOM 0 HZ1 LYS A 12 -3.062 -4.197 6.424 1.00 6.12 H new ATOM 0 HZ2 LYS A 12 -3.080 -4.913 4.884 1.00 6.12 H new ATOM 0 HZ3 LYS A 12 -3.065 -3.222 5.034 1.00 6.12 H new ATOM 214 N THR A 13 -10.499 -6.077 2.970 1.00 0.96 N ATOM 215 CA THR A 13 -11.337 -5.360 2.018 1.00 0.90 C ATOM 216 C THR A 13 -11.350 -3.878 2.400 1.00 0.77 C ATOM 217 O THR A 13 -11.531 -3.542 3.569 1.00 0.96 O ATOM 218 CB THR A 13 -12.732 -5.994 2.008 1.00 1.20 C ATOM 219 OG1 THR A 13 -12.586 -7.386 1.786 1.00 1.44 O ATOM 220 CG2 THR A 13 -13.608 -5.423 0.890 1.00 1.23 C ATOM 0 H THR A 13 -11.003 -6.375 3.805 1.00 0.96 H new ATOM 0 HA THR A 13 -10.948 -5.431 1.002 1.00 0.90 H new ATOM 0 HB THR A 13 -13.211 -5.782 2.964 1.00 1.20 H new ATOM 0 HG1 THR A 13 -13.469 -7.810 1.778 1.00 1.44 H new ATOM 0 HG21 THR A 13 -14.588 -5.898 0.917 1.00 1.23 H new ATOM 0 HG22 THR A 13 -13.722 -4.348 1.030 1.00 1.23 H new ATOM 0 HG23 THR A 13 -13.138 -5.615 -0.075 1.00 1.23 H new ATOM 228 N CYS A 14 -11.092 -2.994 1.433 1.00 0.64 N ATOM 229 CA CYS A 14 -10.878 -1.579 1.716 1.00 0.60 C ATOM 230 C CYS A 14 -12.167 -0.896 2.186 1.00 0.65 C ATOM 231 O CYS A 14 -13.241 -1.237 1.690 1.00 0.75 O ATOM 232 CB CYS A 14 -10.342 -0.862 0.477 1.00 0.65 C ATOM 233 SG CYS A 14 -8.731 -1.414 -0.100 1.00 0.95 S ATOM 0 H CYS A 14 -11.027 -3.238 0.445 1.00 0.64 H new ATOM 0 HA CYS A 14 -10.144 -1.515 2.520 1.00 0.60 H new ATOM 0 HB2 CYS A 14 -11.061 -0.986 -0.333 1.00 0.65 H new ATOM 0 HB3 CYS A 14 -10.286 0.205 0.692 1.00 0.65 H new ATOM 238 N PRO A 15 -12.086 0.068 3.121 1.00 0.81 N ATOM 239 CA PRO A 15 -13.252 0.802 3.581 1.00 1.05 C ATOM 240 C PRO A 15 -13.720 1.794 2.513 1.00 1.03 C ATOM 241 O PRO A 15 -12.913 2.353 1.772 1.00 0.99 O ATOM 242 CB PRO A 15 -12.830 1.510 4.870 1.00 1.32 C ATOM 243 CG PRO A 15 -11.301 1.569 4.820 1.00 1.24 C ATOM 244 CD PRO A 15 -10.875 0.521 3.788 1.00 0.93 C ATOM 0 HA PRO A 15 -14.097 0.140 3.769 1.00 1.05 H new ATOM 0 HB2 PRO A 15 -13.260 2.510 4.928 1.00 1.32 H new ATOM 0 HB3 PRO A 15 -13.174 0.964 5.749 1.00 1.32 H new ATOM 0 HG2 PRO A 15 -10.958 2.563 4.532 1.00 1.24 H new ATOM 0 HG3 PRO A 15 -10.869 1.353 5.797 1.00 1.24 H new ATOM 0 HD2 PRO A 15 -10.175 0.948 3.070 1.00 0.93 H new ATOM 0 HD3 PRO A 15 -10.366 -0.313 4.272 1.00 0.93 H new ATOM 252 N LYS A 16 -15.035 2.016 2.440 1.00 1.16 N ATOM 253 CA LYS A 16 -15.627 2.840 1.398 1.00 1.21 C ATOM 254 C LYS A 16 -15.006 4.241 1.409 1.00 1.23 C ATOM 255 O LYS A 16 -14.777 4.817 2.471 1.00 1.58 O ATOM 256 CB LYS A 16 -17.151 2.874 1.559 1.00 1.52 C ATOM 257 CG LYS A 16 -17.884 3.414 0.321 1.00 1.63 C ATOM 258 CD LYS A 16 -17.977 2.346 -0.783 1.00 2.42 C ATOM 259 CE LYS A 16 -18.589 2.892 -2.080 1.00 2.90 C ATOM 260 NZ LYS A 16 -20.000 3.303 -1.915 1.00 2.99 N ATOM 0 H LYS A 16 -15.710 1.630 3.100 1.00 1.16 H new ATOM 0 HA LYS A 16 -15.413 2.404 0.422 1.00 1.21 H new ATOM 0 HB2 LYS A 16 -17.509 1.867 1.773 1.00 1.52 H new ATOM 0 HB3 LYS A 16 -17.404 3.492 2.420 1.00 1.52 H new ATOM 0 HG2 LYS A 16 -18.886 3.738 0.602 1.00 1.63 H new ATOM 0 HG3 LYS A 16 -17.360 4.290 -0.061 1.00 1.63 H new ATOM 0 HD2 LYS A 16 -16.981 1.956 -0.991 1.00 2.42 H new ATOM 0 HD3 LYS A 16 -18.578 1.510 -0.425 1.00 2.42 H new ATOM 0 HE2 LYS A 16 -18.004 3.745 -2.422 1.00 2.90 H new ATOM 0 HE3 LYS A 16 -18.525 2.130 -2.856 1.00 2.90 H new ATOM 0 HZ1 LYS A 16 -20.365 3.664 -2.820 1.00 2.99 H new ATOM 0 HZ2 LYS A 16 -20.567 2.485 -1.615 1.00 2.99 H new ATOM 0 HZ3 LYS A 16 -20.062 4.050 -1.194 1.00 2.99 H new ATOM 274 N GLY A 17 -14.708 4.761 0.216 1.00 1.04 N ATOM 275 CA GLY A 17 -13.926 5.957 0.010 1.00 1.09 C ATOM 276 C GLY A 17 -12.512 5.567 -0.405 1.00 0.82 C ATOM 277 O GLY A 17 -12.010 6.035 -1.421 1.00 1.43 O ATOM 0 H GLY A 17 -15.021 4.337 -0.657 1.00 1.04 H new ATOM 0 HA2 GLY A 17 -14.385 6.578 -0.759 1.00 1.09 H new ATOM 0 HA3 GLY A 17 -13.899 6.550 0.924 1.00 1.09 H new ATOM 281 N LYS A 18 -11.879 4.664 0.346 1.00 0.69 N ATOM 282 CA LYS A 18 -10.531 4.231 0.039 1.00 0.64 C ATOM 283 C LYS A 18 -10.595 3.072 -0.944 1.00 0.67 C ATOM 284 O LYS A 18 -11.112 2.017 -0.591 1.00 1.19 O ATOM 285 CB LYS A 18 -9.830 3.820 1.336 1.00 1.13 C ATOM 286 CG LYS A 18 -9.564 5.063 2.192 1.00 1.09 C ATOM 287 CD LYS A 18 -8.749 4.681 3.433 1.00 0.92 C ATOM 288 CE LYS A 18 -7.860 5.839 3.919 1.00 1.50 C ATOM 289 NZ LYS A 18 -6.566 5.342 4.429 1.00 2.40 N ATOM 0 H LYS A 18 -12.286 4.223 1.171 1.00 0.69 H new ATOM 0 HA LYS A 18 -9.962 5.040 -0.418 1.00 0.64 H new ATOM 0 HB2 LYS A 18 -10.449 3.112 1.887 1.00 1.13 H new ATOM 0 HB3 LYS A 18 -8.891 3.314 1.110 1.00 1.13 H new ATOM 0 HG2 LYS A 18 -9.024 5.808 1.608 1.00 1.09 H new ATOM 0 HG3 LYS A 18 -10.509 5.516 2.493 1.00 1.09 H new ATOM 0 HD2 LYS A 18 -9.426 4.383 4.234 1.00 0.92 H new ATOM 0 HD3 LYS A 18 -8.125 3.817 3.205 1.00 0.92 H new ATOM 0 HE2 LYS A 18 -7.687 6.537 3.100 1.00 1.50 H new ATOM 0 HE3 LYS A 18 -8.375 6.392 4.705 1.00 1.50 H new ATOM 0 HZ1 LYS A 18 -5.843 6.081 4.320 1.00 2.40 H new ATOM 0 HZ2 LYS A 18 -6.661 5.096 5.435 1.00 2.40 H new ATOM 0 HZ3 LYS A 18 -6.282 4.498 3.891 1.00 2.40 H new ATOM 303 N ASN A 19 -10.073 3.228 -2.167 1.00 0.64 N ATOM 304 CA ASN A 19 -9.973 2.088 -3.067 1.00 0.69 C ATOM 305 C ASN A 19 -8.705 2.168 -3.911 1.00 0.63 C ATOM 306 O ASN A 19 -8.723 1.876 -5.105 1.00 0.75 O ATOM 307 CB ASN A 19 -11.217 1.886 -3.946 1.00 0.85 C ATOM 308 CG ASN A 19 -12.554 2.258 -3.308 1.00 1.19 C ATOM 309 OD1 ASN A 19 -13.344 1.396 -2.933 1.00 1.36 O ATOM 310 ND2 ASN A 19 -12.838 3.557 -3.225 1.00 2.68 N ATOM 0 H ASN A 19 -9.724 4.110 -2.543 1.00 0.64 H new ATOM 0 HA ASN A 19 -9.914 1.205 -2.431 1.00 0.69 H new ATOM 0 HB2 ASN A 19 -11.095 2.474 -4.855 1.00 0.85 H new ATOM 0 HB3 ASN A 19 -11.259 0.839 -4.247 1.00 0.85 H new ATOM 0 HD21 ASN A 19 -13.733 3.860 -2.841 1.00 2.68 H new ATOM 0 HD22 ASN A 19 -12.160 4.249 -3.545 1.00 2.68 H new ATOM 317 N LEU A 20 -7.589 2.503 -3.272 1.00 0.54 N ATOM 318 CA LEU A 20 -6.272 2.147 -3.773 1.00 0.53 C ATOM 319 C LEU A 20 -5.691 1.069 -2.882 1.00 0.57 C ATOM 320 O LEU A 20 -6.198 0.854 -1.782 1.00 1.02 O ATOM 321 CB LEU A 20 -5.355 3.370 -3.788 1.00 0.61 C ATOM 322 CG LEU A 20 -5.771 4.324 -4.906 1.00 0.65 C ATOM 323 CD1 LEU A 20 -4.830 5.525 -4.897 1.00 0.78 C ATOM 324 CD2 LEU A 20 -5.705 3.638 -6.262 1.00 0.68 C ATOM 0 H LEU A 20 -7.575 3.026 -2.397 1.00 0.54 H new ATOM 0 HA LEU A 20 -6.358 1.778 -4.795 1.00 0.53 H new ATOM 0 HB2 LEU A 20 -5.402 3.881 -2.827 1.00 0.61 H new ATOM 0 HB3 LEU A 20 -4.321 3.057 -3.932 1.00 0.61 H new ATOM 0 HG LEU A 20 -6.800 4.642 -4.737 1.00 0.65 H new ATOM 0 HD11 LEU A 20 -5.114 6.216 -5.691 1.00 0.78 H new ATOM 0 HD12 LEU A 20 -4.896 6.031 -3.934 1.00 0.78 H new ATOM 0 HD13 LEU A 20 -3.807 5.187 -5.060 1.00 0.78 H new ATOM 0 HD21 LEU A 20 -6.006 4.340 -7.040 1.00 0.68 H new ATOM 0 HD22 LEU A 20 -4.685 3.303 -6.451 1.00 0.68 H new ATOM 0 HD23 LEU A 20 -6.376 2.779 -6.268 1.00 0.68 H new ATOM 336 N CYS A 21 -4.603 0.446 -3.336 1.00 0.47 N ATOM 337 CA CYS A 21 -3.665 -0.212 -2.446 1.00 0.46 C ATOM 338 C CYS A 21 -2.357 0.560 -2.582 1.00 0.45 C ATOM 339 O CYS A 21 -1.788 0.613 -3.673 1.00 0.61 O ATOM 340 CB CYS A 21 -3.471 -1.692 -2.800 1.00 0.66 C ATOM 341 SG CYS A 21 -4.940 -2.739 -2.771 1.00 0.81 S ATOM 0 H CYS A 21 -4.354 0.387 -4.324 1.00 0.47 H new ATOM 0 HA CYS A 21 -4.036 -0.207 -1.421 1.00 0.46 H new ATOM 0 HB2 CYS A 21 -3.035 -1.748 -3.797 1.00 0.66 H new ATOM 0 HB3 CYS A 21 -2.741 -2.113 -2.109 1.00 0.66 H new ATOM 346 N TYR A 22 -1.895 1.186 -1.497 1.00 0.45 N ATOM 347 CA TYR A 22 -0.553 1.748 -1.407 1.00 0.46 C ATOM 348 C TYR A 22 0.356 0.790 -0.636 1.00 0.47 C ATOM 349 O TYR A 22 -0.108 -0.101 0.080 1.00 0.45 O ATOM 350 CB TYR A 22 -0.569 3.129 -0.729 1.00 0.46 C ATOM 351 CG TYR A 22 -0.573 3.109 0.793 1.00 0.47 C ATOM 352 CD1 TYR A 22 0.623 3.054 1.527 1.00 2.06 C ATOM 353 CD2 TYR A 22 -1.806 3.081 1.475 1.00 2.09 C ATOM 354 CE1 TYR A 22 0.589 2.949 2.927 1.00 2.04 C ATOM 355 CE2 TYR A 22 -1.840 2.990 2.877 1.00 2.13 C ATOM 356 CZ TYR A 22 -0.640 2.922 3.603 1.00 0.59 C ATOM 357 OH TYR A 22 -0.658 2.806 4.961 1.00 0.67 O ATOM 0 H TYR A 22 -2.450 1.316 -0.651 1.00 0.45 H new ATOM 0 HA TYR A 22 -0.168 1.879 -2.418 1.00 0.46 H new ATOM 0 HB2 TYR A 22 0.302 3.690 -1.066 1.00 0.46 H new ATOM 0 HB3 TYR A 22 -1.450 3.673 -1.071 1.00 0.46 H new ATOM 0 HD1 TYR A 22 1.572 3.093 1.013 1.00 2.06 H new ATOM 0 HD2 TYR A 22 -2.730 3.130 0.917 1.00 2.09 H new ATOM 0 HE1 TYR A 22 1.512 2.889 3.485 1.00 2.04 H new ATOM 0 HE2 TYR A 22 -2.787 2.972 3.395 1.00 2.13 H new ATOM 0 HH TYR A 22 -1.586 2.803 5.277 1.00 0.67 H new ATOM 367 N LYS A 23 1.661 1.032 -0.737 1.00 0.62 N ATOM 368 CA LYS A 23 2.679 0.446 0.114 1.00 0.80 C ATOM 369 C LYS A 23 3.797 1.481 0.231 1.00 0.64 C ATOM 370 O LYS A 23 4.286 1.971 -0.786 1.00 0.66 O ATOM 371 CB LYS A 23 3.166 -0.887 -0.463 1.00 1.12 C ATOM 372 CG LYS A 23 3.195 -0.859 -1.995 1.00 1.71 C ATOM 373 CD LYS A 23 4.086 -1.981 -2.521 1.00 1.43 C ATOM 374 CE LYS A 23 3.855 -2.206 -4.021 1.00 2.74 C ATOM 375 NZ LYS A 23 3.900 -0.955 -4.813 1.00 4.20 N ATOM 0 H LYS A 23 2.046 1.664 -1.439 1.00 0.62 H new ATOM 0 HA LYS A 23 2.291 0.210 1.105 1.00 0.80 H new ATOM 0 HB2 LYS A 23 4.164 -1.106 -0.083 1.00 1.12 H new ATOM 0 HB3 LYS A 23 2.513 -1.691 -0.125 1.00 1.12 H new ATOM 0 HG2 LYS A 23 2.185 -0.971 -2.388 1.00 1.71 H new ATOM 0 HG3 LYS A 23 3.567 0.105 -2.342 1.00 1.71 H new ATOM 0 HD2 LYS A 23 5.133 -1.733 -2.343 1.00 1.43 H new ATOM 0 HD3 LYS A 23 3.879 -2.901 -1.975 1.00 1.43 H new ATOM 0 HE2 LYS A 23 4.610 -2.895 -4.399 1.00 2.74 H new ATOM 0 HE3 LYS A 23 2.886 -2.685 -4.165 1.00 2.74 H new ATOM 0 HZ1 LYS A 23 3.856 -1.184 -5.827 1.00 4.20 H new ATOM 0 HZ2 LYS A 23 3.091 -0.354 -4.558 1.00 4.20 H new ATOM 0 HZ3 LYS A 23 4.785 -0.448 -4.611 1.00 4.20 H new ATOM 389 N MET A 24 4.117 1.866 1.466 1.00 0.69 N ATOM 390 CA MET A 24 5.031 2.951 1.786 1.00 0.72 C ATOM 391 C MET A 24 6.432 2.367 1.923 1.00 0.87 C ATOM 392 O MET A 24 6.839 1.974 3.013 1.00 1.30 O ATOM 393 CB MET A 24 4.563 3.614 3.088 1.00 0.75 C ATOM 394 CG MET A 24 5.388 4.864 3.410 1.00 0.95 C ATOM 395 SD MET A 24 4.919 5.683 4.952 1.00 1.20 S ATOM 396 CE MET A 24 5.935 4.743 6.111 1.00 1.87 C ATOM 0 H MET A 24 3.732 1.414 2.295 1.00 0.69 H new ATOM 0 HA MET A 24 5.047 3.710 1.004 1.00 0.72 H new ATOM 0 HB2 MET A 24 3.510 3.884 3.002 1.00 0.75 H new ATOM 0 HB3 MET A 24 4.644 2.902 3.909 1.00 0.75 H new ATOM 0 HG2 MET A 24 6.441 4.587 3.464 1.00 0.95 H new ATOM 0 HG3 MET A 24 5.287 5.574 2.589 1.00 0.95 H new ATOM 0 HE1 MET A 24 5.746 5.092 7.126 1.00 1.87 H new ATOM 0 HE2 MET A 24 5.685 3.685 6.038 1.00 1.87 H new ATOM 0 HE3 MET A 24 6.988 4.885 5.869 1.00 1.87 H new ATOM 406 N THR A 25 7.151 2.258 0.815 1.00 0.72 N ATOM 407 CA THR A 25 8.458 1.648 0.772 1.00 0.77 C ATOM 408 C THR A 25 9.531 2.722 1.004 1.00 0.62 C ATOM 409 O THR A 25 9.233 3.905 1.167 1.00 0.60 O ATOM 410 CB THR A 25 8.564 0.924 -0.581 1.00 1.05 C ATOM 411 OG1 THR A 25 7.906 1.657 -1.598 1.00 1.41 O ATOM 412 CG2 THR A 25 7.866 -0.435 -0.526 1.00 1.54 C ATOM 0 H THR A 25 6.831 2.599 -0.091 1.00 0.72 H new ATOM 0 HA THR A 25 8.614 0.912 1.561 1.00 0.77 H new ATOM 0 HB THR A 25 9.628 0.817 -0.793 1.00 1.05 H new ATOM 0 HG1 THR A 25 7.987 1.180 -2.450 1.00 1.41 H new ATOM 0 HG21 THR A 25 7.954 -0.929 -1.494 1.00 1.54 H new ATOM 0 HG22 THR A 25 8.333 -1.053 0.240 1.00 1.54 H new ATOM 0 HG23 THR A 25 6.812 -0.293 -0.285 1.00 1.54 H new ATOM 420 N MET A 26 10.798 2.318 1.054 1.00 0.70 N ATOM 421 CA MET A 26 11.912 3.245 1.159 1.00 0.66 C ATOM 422 C MET A 26 12.407 3.574 -0.240 1.00 0.90 C ATOM 423 O MET A 26 12.360 2.733 -1.130 1.00 1.15 O ATOM 424 CB MET A 26 13.047 2.623 1.974 1.00 0.79 C ATOM 425 CG MET A 26 12.562 2.172 3.358 1.00 0.89 C ATOM 426 SD MET A 26 11.852 0.504 3.429 1.00 2.54 S ATOM 427 CE MET A 26 11.176 0.511 5.102 1.00 3.05 C ATOM 0 H MET A 26 11.077 1.337 1.023 1.00 0.70 H new ATOM 0 HA MET A 26 11.582 4.153 1.663 1.00 0.66 H new ATOM 0 HB2 MET A 26 13.458 1.769 1.435 1.00 0.79 H new ATOM 0 HB3 MET A 26 13.854 3.347 2.088 1.00 0.79 H new ATOM 0 HG2 MET A 26 13.401 2.221 4.052 1.00 0.89 H new ATOM 0 HG3 MET A 26 11.814 2.882 3.711 1.00 0.89 H new ATOM 0 HE1 MET A 26 10.701 -0.449 5.307 1.00 3.05 H new ATOM 0 HE2 MET A 26 11.980 0.678 5.819 1.00 3.05 H new ATOM 0 HE3 MET A 26 10.438 1.308 5.193 1.00 3.05 H new ATOM 437 N ARG A 27 12.947 4.772 -0.427 1.00 0.97 N ATOM 438 CA ARG A 27 13.771 5.068 -1.586 1.00 1.19 C ATOM 439 C ARG A 27 15.152 4.414 -1.461 1.00 1.19 C ATOM 440 O ARG A 27 15.704 3.937 -2.449 1.00 1.38 O ATOM 441 CB ARG A 27 13.862 6.585 -1.738 1.00 1.37 C ATOM 442 CG ARG A 27 13.953 7.051 -3.196 1.00 1.69 C ATOM 443 CD ARG A 27 15.337 6.740 -3.794 1.00 1.88 C ATOM 444 NE ARG A 27 15.685 7.701 -4.854 1.00 2.88 N ATOM 445 CZ ARG A 27 16.813 7.669 -5.585 1.00 3.83 C ATOM 446 NH1 ARG A 27 17.712 6.696 -5.391 1.00 4.04 N ATOM 447 NH2 ARG A 27 17.036 8.614 -6.506 1.00 5.03 N ATOM 0 H ARG A 27 12.827 5.556 0.214 1.00 0.97 H new ATOM 0 HA ARG A 27 13.318 4.650 -2.485 1.00 1.19 H new ATOM 0 HB2 ARG A 27 12.988 7.041 -1.273 1.00 1.37 H new ATOM 0 HB3 ARG A 27 14.736 6.944 -1.195 1.00 1.37 H new ATOM 0 HG2 ARG A 27 13.180 6.560 -3.787 1.00 1.69 H new ATOM 0 HG3 ARG A 27 13.763 8.123 -3.251 1.00 1.69 H new ATOM 0 HD2 ARG A 27 16.092 6.772 -3.008 1.00 1.88 H new ATOM 0 HD3 ARG A 27 15.342 5.728 -4.200 1.00 1.88 H new ATOM 0 HE ARG A 27 15.019 8.449 -5.049 1.00 2.88 H new ATOM 0 HH11 ARG A 27 17.542 5.977 -4.688 1.00 4.04 H new ATOM 0 HH12 ARG A 27 18.567 6.674 -5.947 1.00 4.04 H new ATOM 0 HH21 ARG A 27 16.351 9.356 -6.652 1.00 5.03 H new ATOM 0 HH22 ARG A 27 17.891 8.593 -7.062 1.00 5.03 H new ATOM 461 N ALA A 28 15.716 4.392 -0.250 1.00 1.06 N ATOM 462 CA ALA A 28 17.041 3.833 -0.007 1.00 1.17 C ATOM 463 C ALA A 28 17.046 2.308 -0.120 1.00 1.39 C ATOM 464 O ALA A 28 18.080 1.716 -0.414 1.00 1.67 O ATOM 465 CB ALA A 28 17.523 4.252 1.384 1.00 1.11 C ATOM 0 H ALA A 28 15.264 4.762 0.586 1.00 1.06 H new ATOM 0 HA ALA A 28 17.715 4.222 -0.770 1.00 1.17 H new ATOM 0 HB1 ALA A 28 18.513 3.835 1.567 1.00 1.11 H new ATOM 0 HB2 ALA A 28 17.571 5.339 1.440 1.00 1.11 H new ATOM 0 HB3 ALA A 28 16.828 3.880 2.137 1.00 1.11 H new ATOM 471 N ALA A 29 15.904 1.674 0.161 1.00 1.32 N ATOM 472 CA ALA A 29 15.819 0.224 0.293 1.00 1.61 C ATOM 473 C ALA A 29 14.369 -0.267 0.222 1.00 1.64 C ATOM 474 O ALA A 29 13.835 -0.747 1.222 1.00 1.69 O ATOM 475 CB ALA A 29 16.487 -0.202 1.611 1.00 1.74 C ATOM 0 H ALA A 29 15.015 2.154 0.303 1.00 1.32 H new ATOM 0 HA ALA A 29 16.345 -0.237 -0.543 1.00 1.61 H new ATOM 0 HB1 ALA A 29 16.427 -1.285 1.716 1.00 1.74 H new ATOM 0 HB2 ALA A 29 17.533 0.104 1.604 1.00 1.74 H new ATOM 0 HB3 ALA A 29 15.975 0.273 2.448 1.00 1.74 H new ATOM 481 N PRO A 30 13.713 -0.165 -0.944 1.00 1.72 N ATOM 482 CA PRO A 30 12.362 -0.657 -1.169 1.00 1.87 C ATOM 483 C PRO A 30 12.340 -2.190 -1.223 1.00 2.27 C ATOM 484 O PRO A 30 11.955 -2.783 -2.228 1.00 2.65 O ATOM 485 CB PRO A 30 11.893 -0.002 -2.478 1.00 1.99 C ATOM 486 CG PRO A 30 13.173 0.421 -3.205 1.00 2.06 C ATOM 487 CD PRO A 30 14.268 0.439 -2.137 1.00 1.83 C ATOM 0 HA PRO A 30 11.685 -0.396 -0.355 1.00 1.87 H new ATOM 0 HB2 PRO A 30 11.312 -0.701 -3.080 1.00 1.99 H new ATOM 0 HB3 PRO A 30 11.252 0.857 -2.279 1.00 1.99 H new ATOM 0 HG2 PRO A 30 13.418 -0.277 -4.005 1.00 2.06 H new ATOM 0 HG3 PRO A 30 13.057 1.403 -3.663 1.00 2.06 H new ATOM 0 HD2 PRO A 30 15.145 -0.113 -2.476 1.00 1.83 H new ATOM 0 HD3 PRO A 30 14.592 1.460 -1.936 1.00 1.83 H new ATOM 495 N MET A 31 12.731 -2.835 -0.123 1.00 2.28 N ATOM 496 CA MET A 31 12.686 -4.276 0.038 1.00 2.69 C ATOM 497 C MET A 31 11.371 -4.665 0.712 1.00 2.73 C ATOM 498 O MET A 31 10.730 -5.632 0.310 1.00 3.12 O ATOM 499 CB MET A 31 13.904 -4.726 0.856 1.00 2.80 C ATOM 500 CG MET A 31 13.967 -6.256 0.957 1.00 3.20 C ATOM 501 SD MET A 31 15.447 -6.914 1.765 1.00 3.54 S ATOM 502 CE MET A 31 16.662 -6.709 0.443 1.00 5.28 C ATOM 0 H MET A 31 13.096 -2.351 0.697 1.00 2.28 H new ATOM 0 HA MET A 31 12.726 -4.776 -0.930 1.00 2.69 H new ATOM 0 HB2 MET A 31 14.816 -4.351 0.392 1.00 2.80 H new ATOM 0 HB3 MET A 31 13.854 -4.294 1.856 1.00 2.80 H new ATOM 0 HG2 MET A 31 13.090 -6.605 1.502 1.00 3.20 H new ATOM 0 HG3 MET A 31 13.905 -6.673 -0.048 1.00 3.20 H new ATOM 0 HE1 MET A 31 17.633 -7.069 0.782 1.00 5.28 H new ATOM 0 HE2 MET A 31 16.348 -7.280 -0.431 1.00 5.28 H new ATOM 0 HE3 MET A 31 16.738 -5.654 0.179 1.00 5.28 H new ATOM 512 N VAL A 32 10.986 -3.922 1.756 1.00 2.37 N ATOM 513 CA VAL A 32 9.852 -4.258 2.604 1.00 2.39 C ATOM 514 C VAL A 32 8.711 -3.257 2.378 1.00 2.06 C ATOM 515 O VAL A 32 8.848 -2.089 2.743 1.00 1.69 O ATOM 516 CB VAL A 32 10.296 -4.307 4.077 1.00 2.49 C ATOM 517 CG1 VAL A 32 9.118 -4.724 4.970 1.00 2.66 C ATOM 518 CG2 VAL A 32 11.433 -5.325 4.255 1.00 2.89 C ATOM 0 H VAL A 32 11.462 -3.063 2.033 1.00 2.37 H new ATOM 0 HA VAL A 32 9.476 -5.246 2.340 1.00 2.39 H new ATOM 0 HB VAL A 32 10.643 -3.314 4.363 1.00 2.49 H new ATOM 0 HG11 VAL A 32 9.443 -4.756 6.010 1.00 2.66 H new ATOM 0 HG12 VAL A 32 8.308 -4.002 4.865 1.00 2.66 H new ATOM 0 HG13 VAL A 32 8.766 -5.711 4.670 1.00 2.66 H new ATOM 0 HG21 VAL A 32 11.738 -5.350 5.301 1.00 2.89 H new ATOM 0 HG22 VAL A 32 11.087 -6.314 3.954 1.00 2.89 H new ATOM 0 HG23 VAL A 32 12.282 -5.034 3.636 1.00 2.89 H new ATOM 528 N PRO A 33 7.573 -3.686 1.807 1.00 2.28 N ATOM 529 CA PRO A 33 6.349 -2.903 1.809 1.00 2.12 C ATOM 530 C PRO A 33 5.800 -2.872 3.239 1.00 2.09 C ATOM 531 O PRO A 33 5.140 -3.810 3.676 1.00 2.55 O ATOM 532 CB PRO A 33 5.422 -3.584 0.798 1.00 2.52 C ATOM 533 CG PRO A 33 5.951 -5.011 0.635 1.00 2.91 C ATOM 534 CD PRO A 33 7.368 -4.994 1.207 1.00 2.76 C ATOM 0 HA PRO A 33 6.480 -1.862 1.515 1.00 2.12 H new ATOM 0 HB2 PRO A 33 4.392 -3.588 1.154 1.00 2.52 H new ATOM 0 HB3 PRO A 33 5.428 -3.055 -0.155 1.00 2.52 H new ATOM 0 HG2 PRO A 33 5.322 -5.725 1.167 1.00 2.91 H new ATOM 0 HG3 PRO A 33 5.955 -5.310 -0.413 1.00 2.91 H new ATOM 0 HD2 PRO A 33 7.493 -5.782 1.950 1.00 2.76 H new ATOM 0 HD3 PRO A 33 8.102 -5.177 0.422 1.00 2.76 H new ATOM 542 N VAL A 34 6.116 -1.806 3.982 1.00 1.67 N ATOM 543 CA VAL A 34 6.129 -1.817 5.445 1.00 1.84 C ATOM 544 C VAL A 34 4.818 -1.318 6.072 1.00 1.51 C ATOM 545 O VAL A 34 4.731 -1.133 7.290 1.00 1.29 O ATOM 546 CB VAL A 34 7.356 -1.007 5.904 1.00 2.01 C ATOM 547 CG1 VAL A 34 7.068 0.498 5.953 1.00 2.00 C ATOM 548 CG2 VAL A 34 7.901 -1.496 7.250 1.00 2.51 C ATOM 0 H VAL A 34 6.372 -0.904 3.579 1.00 1.67 H new ATOM 0 HA VAL A 34 6.207 -2.846 5.797 1.00 1.84 H new ATOM 0 HB VAL A 34 8.128 -1.175 5.153 1.00 2.01 H new ATOM 0 HG11 VAL A 34 7.961 1.029 6.282 1.00 2.00 H new ATOM 0 HG12 VAL A 34 6.784 0.847 4.960 1.00 2.00 H new ATOM 0 HG13 VAL A 34 6.254 0.690 6.652 1.00 2.00 H new ATOM 0 HG21 VAL A 34 8.765 -0.895 7.533 1.00 2.51 H new ATOM 0 HG22 VAL A 34 7.128 -1.400 8.012 1.00 2.51 H new ATOM 0 HG23 VAL A 34 8.198 -2.541 7.164 1.00 2.51 H new ATOM 558 N LYS A 35 3.795 -1.072 5.251 1.00 1.75 N ATOM 559 CA LYS A 35 2.472 -0.659 5.701 1.00 1.61 C ATOM 560 C LYS A 35 1.416 -1.563 5.077 1.00 1.95 C ATOM 561 O LYS A 35 0.734 -2.286 5.796 1.00 3.44 O ATOM 562 CB LYS A 35 2.226 0.825 5.375 1.00 1.79 C ATOM 563 CG LYS A 35 2.072 1.663 6.650 1.00 1.67 C ATOM 564 CD LYS A 35 3.434 1.965 7.292 1.00 1.94 C ATOM 565 CE LYS A 35 3.452 1.744 8.811 1.00 2.39 C ATOM 566 NZ LYS A 35 3.483 0.309 9.164 1.00 3.89 N ATOM 0 H LYS A 35 3.868 -1.157 4.237 1.00 1.75 H new ATOM 0 HA LYS A 35 2.408 -0.761 6.784 1.00 1.61 H new ATOM 0 HB2 LYS A 35 3.056 1.211 4.783 1.00 1.79 H new ATOM 0 HB3 LYS A 35 1.328 0.920 4.765 1.00 1.79 H new ATOM 0 HG2 LYS A 35 1.565 2.598 6.413 1.00 1.67 H new ATOM 0 HG3 LYS A 35 1.442 1.131 7.363 1.00 1.67 H new ATOM 0 HD2 LYS A 35 4.193 1.333 6.831 1.00 1.94 H new ATOM 0 HD3 LYS A 35 3.707 2.999 7.079 1.00 1.94 H new ATOM 0 HE2 LYS A 35 4.323 2.241 9.239 1.00 2.39 H new ATOM 0 HE3 LYS A 35 2.571 2.207 9.255 1.00 2.39 H new ATOM 0 HZ1 LYS A 35 4.198 0.148 9.902 1.00 3.89 H new ATOM 0 HZ2 LYS A 35 2.549 0.018 9.518 1.00 3.89 H new ATOM 0 HZ3 LYS A 35 3.724 -0.251 8.321 1.00 3.89 H new ATOM 580 N ARG A 36 1.289 -1.500 3.747 1.00 1.71 N ATOM 581 CA ARG A 36 0.258 -2.186 2.986 1.00 1.61 C ATOM 582 C ARG A 36 -1.135 -1.792 3.471 1.00 1.45 C ATOM 583 O ARG A 36 -1.713 -2.446 4.340 1.00 2.20 O ATOM 584 CB ARG A 36 0.441 -3.706 3.035 1.00 1.73 C ATOM 585 CG ARG A 36 1.664 -4.136 2.230 1.00 1.72 C ATOM 586 CD ARG A 36 1.812 -5.651 2.347 1.00 2.28 C ATOM 587 NE ARG A 36 2.559 -6.189 1.214 1.00 2.41 N ATOM 588 CZ ARG A 36 2.827 -7.476 0.971 1.00 3.15 C ATOM 589 NH1 ARG A 36 2.593 -8.418 1.891 1.00 4.30 N ATOM 590 NH2 ARG A 36 3.325 -7.785 -0.227 1.00 3.52 N ATOM 0 H ARG A 36 1.921 -0.954 3.162 1.00 1.71 H new ATOM 0 HA ARG A 36 0.358 -1.874 1.946 1.00 1.61 H new ATOM 0 HB2 ARG A 36 0.550 -4.029 4.070 1.00 1.73 H new ATOM 0 HB3 ARG A 36 -0.449 -4.196 2.640 1.00 1.73 H new ATOM 0 HG2 ARG A 36 1.551 -3.846 1.185 1.00 1.72 H new ATOM 0 HG3 ARG A 36 2.558 -3.638 2.604 1.00 1.72 H new ATOM 0 HD2 ARG A 36 2.324 -5.900 3.277 1.00 2.28 H new ATOM 0 HD3 ARG A 36 0.827 -6.115 2.392 1.00 2.28 H new ATOM 0 HE ARG A 36 2.913 -5.513 0.538 1.00 2.41 H new ATOM 0 HH11 ARG A 36 2.203 -8.160 2.798 1.00 4.30 H new ATOM 0 HH12 ARG A 36 2.804 -9.395 1.686 1.00 4.30 H new ATOM 0 HH21 ARG A 36 3.487 -7.051 -0.917 1.00 3.52 H new ATOM 0 HH22 ARG A 36 3.544 -8.755 -0.454 1.00 3.52 H new ATOM 604 N GLY A 37 -1.710 -0.738 2.896 1.00 0.73 N ATOM 605 CA GLY A 37 -3.025 -0.277 3.298 1.00 0.82 C ATOM 606 C GLY A 37 -3.747 0.346 2.117 1.00 0.64 C ATOM 607 O GLY A 37 -3.196 0.424 1.016 1.00 0.63 O ATOM 0 H GLY A 37 -1.281 -0.191 2.150 1.00 0.73 H new ATOM 0 HA2 GLY A 37 -3.607 -1.111 3.690 1.00 0.82 H new ATOM 0 HA3 GLY A 37 -2.932 0.452 4.103 1.00 0.82 H new ATOM 611 N CYS A 38 -4.984 0.776 2.371 1.00 0.58 N ATOM 612 CA CYS A 38 -5.842 1.365 1.360 1.00 0.44 C ATOM 613 C CYS A 38 -5.881 2.874 1.541 1.00 0.46 C ATOM 614 O CYS A 38 -5.742 3.382 2.663 1.00 0.61 O ATOM 615 CB CYS A 38 -7.268 0.805 1.425 1.00 0.37 C ATOM 616 SG CYS A 38 -7.468 -0.990 1.503 1.00 0.76 S ATOM 0 H CYS A 38 -5.415 0.722 3.294 1.00 0.58 H new ATOM 0 HA CYS A 38 -5.428 1.113 0.384 1.00 0.44 H new ATOM 0 HB2 CYS A 38 -7.757 1.234 2.300 1.00 0.37 H new ATOM 0 HB3 CYS A 38 -7.809 1.164 0.549 1.00 0.37 H new ATOM 621 N ILE A 39 -6.107 3.603 0.449 1.00 0.39 N ATOM 622 CA ILE A 39 -6.199 5.047 0.502 1.00 0.48 C ATOM 623 C ILE A 39 -7.162 5.514 -0.590 1.00 0.53 C ATOM 624 O ILE A 39 -7.576 4.707 -1.425 1.00 0.50 O ATOM 625 CB ILE A 39 -4.774 5.638 0.483 1.00 0.46 C ATOM 626 CG1 ILE A 39 -4.756 7.150 0.757 1.00 0.64 C ATOM 627 CG2 ILE A 39 -4.002 5.260 -0.785 1.00 0.30 C ATOM 628 CD1 ILE A 39 -3.352 7.677 1.061 1.00 0.72 C ATOM 0 H ILE A 39 -6.229 3.208 -0.483 1.00 0.39 H new ATOM 0 HA ILE A 39 -6.633 5.422 1.429 1.00 0.48 H new ATOM 0 HB ILE A 39 -4.242 5.176 1.314 1.00 0.46 H new ATOM 0 HG12 ILE A 39 -5.158 7.677 -0.108 1.00 0.64 H new ATOM 0 HG13 ILE A 39 -5.413 7.371 1.598 1.00 0.64 H new ATOM 0 HG21 ILE A 39 -3.006 5.700 -0.749 1.00 0.30 H new ATOM 0 HG22 ILE A 39 -3.917 4.175 -0.849 1.00 0.30 H new ATOM 0 HG23 ILE A 39 -4.533 5.635 -1.660 1.00 0.30 H new ATOM 0 HD11 ILE A 39 -3.398 8.750 1.247 1.00 0.72 H new ATOM 0 HD12 ILE A 39 -2.957 7.173 1.943 1.00 0.72 H new ATOM 0 HD13 ILE A 39 -2.699 7.484 0.210 1.00 0.72 H new ATOM 640 N ASP A 40 -7.536 6.794 -0.539 1.00 0.66 N ATOM 641 CA ASP A 40 -8.356 7.454 -1.542 1.00 0.81 C ATOM 642 C ASP A 40 -7.530 7.698 -2.805 1.00 0.77 C ATOM 643 O ASP A 40 -7.822 7.120 -3.850 1.00 0.88 O ATOM 644 CB ASP A 40 -8.895 8.767 -0.962 1.00 0.99 C ATOM 645 CG ASP A 40 -9.724 9.505 -2.003 1.00 3.13 C ATOM 646 OD1 ASP A 40 -9.095 10.200 -2.828 1.00 4.24 O ATOM 647 OD2 ASP A 40 -10.961 9.362 -1.947 1.00 4.19 O ATOM 0 H ASP A 40 -7.266 7.413 0.226 1.00 0.66 H new ATOM 0 HA ASP A 40 -9.202 6.822 -1.814 1.00 0.81 H new ATOM 0 HB2 ASP A 40 -9.504 8.560 -0.082 1.00 0.99 H new ATOM 0 HB3 ASP A 40 -8.066 9.395 -0.635 1.00 0.99 H new ATOM 652 N VAL A 41 -6.469 8.500 -2.692 1.00 0.70 N ATOM 653 CA VAL A 41 -5.626 8.890 -3.809 1.00 0.70 C ATOM 654 C VAL A 41 -4.182 8.552 -3.467 1.00 0.53 C ATOM 655 O VAL A 41 -3.825 8.406 -2.300 1.00 0.47 O ATOM 656 CB VAL A 41 -5.812 10.383 -4.138 1.00 0.88 C ATOM 657 CG1 VAL A 41 -5.772 11.244 -2.867 1.00 0.94 C ATOM 658 CG2 VAL A 41 -4.782 10.876 -5.175 1.00 0.91 C ATOM 0 H VAL A 41 -6.172 8.901 -1.802 1.00 0.70 H new ATOM 0 HA VAL A 41 -5.911 8.339 -4.706 1.00 0.70 H new ATOM 0 HB VAL A 41 -6.800 10.491 -4.586 1.00 0.88 H new ATOM 0 HG11 VAL A 41 -5.906 12.292 -3.133 1.00 0.94 H new ATOM 0 HG12 VAL A 41 -6.571 10.936 -2.193 1.00 0.94 H new ATOM 0 HG13 VAL A 41 -4.810 11.116 -2.371 1.00 0.94 H new ATOM 0 HG21 VAL A 41 -4.948 11.934 -5.379 1.00 0.91 H new ATOM 0 HG22 VAL A 41 -3.775 10.736 -4.782 1.00 0.91 H new ATOM 0 HG23 VAL A 41 -4.894 10.307 -6.098 1.00 0.91 H new ATOM 668 N CYS A 42 -3.358 8.441 -4.506 1.00 0.56 N ATOM 669 CA CYS A 42 -1.931 8.190 -4.428 1.00 0.52 C ATOM 670 C CYS A 42 -1.254 9.087 -3.375 1.00 0.48 C ATOM 671 O CYS A 42 -1.221 10.306 -3.578 1.00 0.53 O ATOM 672 CB CYS A 42 -1.332 8.440 -5.817 1.00 0.64 C ATOM 673 SG CYS A 42 0.219 7.579 -6.216 1.00 0.86 S ATOM 0 H CYS A 42 -3.688 8.528 -5.467 1.00 0.56 H new ATOM 0 HA CYS A 42 -1.759 7.159 -4.118 1.00 0.52 H new ATOM 0 HB2 CYS A 42 -2.076 8.159 -6.562 1.00 0.64 H new ATOM 0 HB3 CYS A 42 -1.162 9.511 -5.924 1.00 0.64 H new ATOM 678 N PRO A 43 -0.731 8.527 -2.269 1.00 0.49 N ATOM 679 CA PRO A 43 0.097 9.251 -1.312 1.00 0.72 C ATOM 680 C PRO A 43 1.453 9.579 -1.949 1.00 0.97 C ATOM 681 O PRO A 43 1.804 8.973 -2.963 1.00 1.07 O ATOM 682 CB PRO A 43 0.220 8.344 -0.087 1.00 0.85 C ATOM 683 CG PRO A 43 -0.168 6.941 -0.562 1.00 0.66 C ATOM 684 CD PRO A 43 -0.872 7.132 -1.900 1.00 0.47 C ATOM 0 HA PRO A 43 -0.336 10.207 -1.017 1.00 0.72 H new ATOM 0 HB2 PRO A 43 1.236 8.356 0.307 1.00 0.85 H new ATOM 0 HB3 PRO A 43 -0.437 8.680 0.715 1.00 0.85 H new ATOM 0 HG2 PRO A 43 0.713 6.308 -0.671 1.00 0.66 H new ATOM 0 HG3 PRO A 43 -0.824 6.452 0.158 1.00 0.66 H new ATOM 0 HD2 PRO A 43 -0.432 6.487 -2.661 1.00 0.47 H new ATOM 0 HD3 PRO A 43 -1.925 6.860 -1.822 1.00 0.47 H new ATOM 692 N LYS A 44 2.178 10.585 -1.429 1.00 1.24 N ATOM 693 CA LYS A 44 3.176 11.265 -2.259 1.00 1.48 C ATOM 694 C LYS A 44 4.571 10.851 -1.814 1.00 1.44 C ATOM 695 O LYS A 44 4.873 10.833 -0.623 1.00 1.42 O ATOM 696 CB LYS A 44 2.970 12.794 -2.269 1.00 1.73 C ATOM 697 CG LYS A 44 2.301 13.303 -3.566 1.00 2.08 C ATOM 698 CD LYS A 44 0.817 12.854 -3.560 1.00 3.03 C ATOM 699 CE LYS A 44 0.038 13.195 -4.841 1.00 3.32 C ATOM 700 NZ LYS A 44 -1.368 12.727 -4.776 1.00 4.64 N ATOM 0 H LYS A 44 2.095 10.932 -0.474 1.00 1.24 H new ATOM 0 HA LYS A 44 3.052 10.955 -3.296 1.00 1.48 H new ATOM 0 HB2 LYS A 44 2.356 13.078 -1.414 1.00 1.73 H new ATOM 0 HB3 LYS A 44 3.935 13.286 -2.147 1.00 1.73 H new ATOM 0 HG2 LYS A 44 2.368 14.389 -3.626 1.00 2.08 H new ATOM 0 HG3 LYS A 44 2.815 12.903 -4.440 1.00 2.08 H new ATOM 0 HD2 LYS A 44 0.778 11.776 -3.403 1.00 3.03 H new ATOM 0 HD3 LYS A 44 0.315 13.318 -2.711 1.00 3.03 H new ATOM 0 HE2 LYS A 44 0.054 14.273 -4.999 1.00 3.32 H new ATOM 0 HE3 LYS A 44 0.533 12.739 -5.699 1.00 3.32 H new ATOM 0 HZ1 LYS A 44 -1.819 12.854 -5.704 1.00 4.64 H new ATOM 0 HZ2 LYS A 44 -1.387 11.720 -4.516 1.00 4.64 H new ATOM 0 HZ3 LYS A 44 -1.885 13.279 -4.062 1.00 4.64 H new ATOM 714 N SER A 45 5.408 10.484 -2.784 1.00 1.48 N ATOM 715 CA SER A 45 6.736 9.960 -2.529 1.00 1.40 C ATOM 716 C SER A 45 7.687 11.094 -2.160 1.00 1.37 C ATOM 717 O SER A 45 7.826 12.051 -2.919 1.00 1.22 O ATOM 718 CB SER A 45 7.221 9.207 -3.769 1.00 1.41 C ATOM 719 OG SER A 45 6.395 8.073 -3.982 1.00 1.68 O ATOM 0 H SER A 45 5.175 10.545 -3.775 1.00 1.48 H new ATOM 0 HA SER A 45 6.708 9.268 -1.688 1.00 1.40 H new ATOM 0 HB2 SER A 45 7.192 9.861 -4.640 1.00 1.41 H new ATOM 0 HB3 SER A 45 8.258 8.897 -3.638 1.00 1.41 H new ATOM 0 HG SER A 45 6.702 7.589 -4.777 1.00 1.68 H new ATOM 725 N SER A 46 8.349 10.965 -1.010 1.00 1.69 N ATOM 726 CA SER A 46 9.425 11.847 -0.595 1.00 1.63 C ATOM 727 C SER A 46 10.758 11.276 -1.080 1.00 1.36 C ATOM 728 O SER A 46 10.797 10.283 -1.810 1.00 1.32 O ATOM 729 CB SER A 46 9.408 11.988 0.932 1.00 1.63 C ATOM 730 OG SER A 46 9.813 10.774 1.543 1.00 1.36 O ATOM 0 H SER A 46 8.144 10.230 -0.333 1.00 1.69 H new ATOM 0 HA SER A 46 9.292 12.837 -1.032 1.00 1.63 H new ATOM 0 HB2 SER A 46 10.073 12.796 1.237 1.00 1.63 H new ATOM 0 HB3 SER A 46 8.406 12.256 1.268 1.00 1.63 H new ATOM 0 HG SER A 46 9.387 10.019 1.085 1.00 1.36 H new ATOM 736 N LEU A 47 11.859 11.902 -0.659 1.00 1.32 N ATOM 737 CA LEU A 47 13.174 11.552 -1.170 1.00 1.21 C ATOM 738 C LEU A 47 13.568 10.250 -0.509 1.00 0.87 C ATOM 739 O LEU A 47 14.151 9.370 -1.128 1.00 0.94 O ATOM 740 CB LEU A 47 14.141 12.709 -0.885 1.00 1.39 C ATOM 741 CG LEU A 47 15.641 12.374 -0.843 1.00 1.30 C ATOM 742 CD1 LEU A 47 16.114 11.535 0.338 1.00 1.12 C ATOM 743 CD2 LEU A 47 16.087 11.776 -2.197 1.00 1.46 C ATOM 0 H LEU A 47 11.860 12.651 0.033 1.00 1.32 H new ATOM 0 HA LEU A 47 13.190 11.404 -2.250 1.00 1.21 H new ATOM 0 HB2 LEU A 47 13.986 13.474 -1.646 1.00 1.39 H new ATOM 0 HB3 LEU A 47 13.866 13.151 0.073 1.00 1.39 H new ATOM 0 HG LEU A 47 16.140 13.328 -0.673 1.00 1.30 H new ATOM 0 HD11 LEU A 47 17.188 11.365 0.257 1.00 1.12 H new ATOM 0 HD12 LEU A 47 15.899 12.062 1.268 1.00 1.12 H new ATOM 0 HD13 LEU A 47 15.594 10.577 0.335 1.00 1.12 H new ATOM 0 HD21 LEU A 47 17.151 11.542 -2.158 1.00 1.46 H new ATOM 0 HD22 LEU A 47 15.522 10.866 -2.396 1.00 1.46 H new ATOM 0 HD23 LEU A 47 15.903 12.499 -2.992 1.00 1.46 H new ATOM 755 N LEU A 48 13.257 10.158 0.777 1.00 0.79 N ATOM 756 CA LEU A 48 13.693 9.077 1.622 1.00 0.80 C ATOM 757 C LEU A 48 12.665 7.944 1.611 1.00 0.68 C ATOM 758 O LEU A 48 13.044 6.772 1.587 1.00 0.84 O ATOM 759 CB LEU A 48 14.007 9.635 3.017 1.00 1.23 C ATOM 760 CG LEU A 48 12.881 10.479 3.649 1.00 1.50 C ATOM 761 CD1 LEU A 48 12.761 10.121 5.132 1.00 2.02 C ATOM 762 CD2 LEU A 48 13.137 11.989 3.519 1.00 2.03 C ATOM 0 H LEU A 48 12.684 10.849 1.262 1.00 0.79 H new ATOM 0 HA LEU A 48 14.613 8.630 1.246 1.00 0.80 H new ATOM 0 HB2 LEU A 48 14.234 8.802 3.683 1.00 1.23 H new ATOM 0 HB3 LEU A 48 14.907 10.246 2.953 1.00 1.23 H new ATOM 0 HG LEU A 48 11.959 10.252 3.114 1.00 1.50 H new ATOM 0 HD11 LEU A 48 11.967 10.714 5.586 1.00 2.02 H new ATOM 0 HD12 LEU A 48 12.526 9.061 5.233 1.00 2.02 H new ATOM 0 HD13 LEU A 48 13.705 10.333 5.635 1.00 2.02 H new ATOM 0 HD21 LEU A 48 12.316 12.538 3.979 1.00 2.03 H new ATOM 0 HD22 LEU A 48 14.070 12.244 4.021 1.00 2.03 H new ATOM 0 HD23 LEU A 48 13.207 12.257 2.465 1.00 2.03 H new ATOM 774 N ILE A 49 11.370 8.283 1.612 1.00 0.71 N ATOM 775 CA ILE A 49 10.274 7.337 1.773 1.00 0.73 C ATOM 776 C ILE A 49 9.340 7.466 0.580 1.00 1.05 C ATOM 777 O ILE A 49 8.867 8.567 0.290 1.00 1.56 O ATOM 778 CB ILE A 49 9.579 7.603 3.115 1.00 1.19 C ATOM 779 CG1 ILE A 49 10.442 7.046 4.262 1.00 1.49 C ATOM 780 CG2 ILE A 49 8.155 7.036 3.163 1.00 1.25 C ATOM 781 CD1 ILE A 49 10.308 5.530 4.446 1.00 2.98 C ATOM 0 H ILE A 49 11.054 9.246 1.498 1.00 0.71 H new ATOM 0 HA ILE A 49 10.631 6.307 1.796 1.00 0.73 H new ATOM 0 HB ILE A 49 9.478 8.682 3.232 1.00 1.19 H new ATOM 0 HG12 ILE A 49 11.487 7.290 4.072 1.00 1.49 H new ATOM 0 HG13 ILE A 49 10.163 7.543 5.191 1.00 1.49 H new ATOM 0 HG21 ILE A 49 7.710 7.252 4.134 1.00 1.25 H new ATOM 0 HG22 ILE A 49 7.554 7.495 2.378 1.00 1.25 H new ATOM 0 HG23 ILE A 49 8.188 5.957 3.011 1.00 1.25 H new ATOM 0 HD11 ILE A 49 10.943 5.206 5.271 1.00 2.98 H new ATOM 0 HD12 ILE A 49 9.270 5.281 4.668 1.00 2.98 H new ATOM 0 HD13 ILE A 49 10.615 5.024 3.531 1.00 2.98 H new ATOM 793 N LYS A 50 9.110 6.358 -0.127 1.00 0.94 N ATOM 794 CA LYS A 50 8.551 6.387 -1.460 1.00 1.29 C ATOM 795 C LYS A 50 7.375 5.425 -1.515 1.00 0.84 C ATOM 796 O LYS A 50 7.371 4.394 -0.857 1.00 0.78 O ATOM 797 CB LYS A 50 9.666 6.052 -2.463 1.00 1.83 C ATOM 798 CG LYS A 50 9.106 5.511 -3.780 1.00 2.16 C ATOM 799 CD LYS A 50 10.174 5.457 -4.877 1.00 2.72 C ATOM 800 CE LYS A 50 9.518 5.350 -6.262 1.00 3.26 C ATOM 801 NZ LYS A 50 8.463 4.316 -6.305 1.00 3.27 N ATOM 0 H LYS A 50 9.310 5.419 0.218 1.00 0.94 H new ATOM 0 HA LYS A 50 8.168 7.373 -1.724 1.00 1.29 H new ATOM 0 HB2 LYS A 50 10.257 6.946 -2.660 1.00 1.83 H new ATOM 0 HB3 LYS A 50 10.339 5.315 -2.025 1.00 1.83 H new ATOM 0 HG2 LYS A 50 8.701 4.512 -3.619 1.00 2.16 H new ATOM 0 HG3 LYS A 50 8.280 6.141 -4.109 1.00 2.16 H new ATOM 0 HD2 LYS A 50 10.796 6.351 -4.831 1.00 2.72 H new ATOM 0 HD3 LYS A 50 10.830 4.603 -4.712 1.00 2.72 H new ATOM 0 HE2 LYS A 50 9.089 6.315 -6.534 1.00 3.26 H new ATOM 0 HE3 LYS A 50 10.281 5.119 -7.006 1.00 3.26 H new ATOM 0 HZ1 LYS A 50 8.359 3.967 -7.279 1.00 3.27 H new ATOM 0 HZ2 LYS A 50 8.725 3.527 -5.680 1.00 3.27 H new ATOM 0 HZ3 LYS A 50 7.562 4.726 -5.986 1.00 3.27 H new ATOM 815 N TYR A 51 6.388 5.751 -2.339 1.00 0.81 N ATOM 816 CA TYR A 51 5.264 4.881 -2.607 1.00 0.52 C ATOM 817 C TYR A 51 5.404 4.271 -4.001 1.00 0.63 C ATOM 818 O TYR A 51 6.200 4.721 -4.835 1.00 0.82 O ATOM 819 CB TYR A 51 3.978 5.699 -2.455 1.00 0.75 C ATOM 820 CG TYR A 51 3.742 6.185 -1.038 1.00 0.78 C ATOM 821 CD1 TYR A 51 4.267 7.419 -0.608 1.00 1.82 C ATOM 822 CD2 TYR A 51 3.024 5.386 -0.136 1.00 2.07 C ATOM 823 CE1 TYR A 51 4.058 7.856 0.711 1.00 1.90 C ATOM 824 CE2 TYR A 51 2.735 5.868 1.153 1.00 2.09 C ATOM 825 CZ TYR A 51 3.270 7.091 1.584 1.00 1.01 C ATOM 826 OH TYR A 51 3.015 7.524 2.850 1.00 1.18 O ATOM 0 H TYR A 51 6.350 6.637 -2.842 1.00 0.81 H new ATOM 0 HA TYR A 51 5.231 4.052 -1.900 1.00 0.52 H new ATOM 0 HB2 TYR A 51 4.021 6.558 -3.124 1.00 0.75 H new ATOM 0 HB3 TYR A 51 3.129 5.091 -2.770 1.00 0.75 H new ATOM 0 HD1 TYR A 51 4.832 8.032 -1.295 1.00 1.82 H new ATOM 0 HD2 TYR A 51 2.693 4.401 -0.431 1.00 2.07 H new ATOM 0 HE1 TYR A 51 4.503 8.779 1.052 1.00 1.90 H new ATOM 0 HE2 TYR A 51 2.100 5.295 1.813 1.00 2.09 H new ATOM 0 HH TYR A 51 3.553 7.008 3.487 1.00 1.18 H new ATOM 836 N MET A 52 4.599 3.238 -4.253 1.00 0.73 N ATOM 837 CA MET A 52 4.119 2.911 -5.584 1.00 0.93 C ATOM 838 C MET A 52 2.673 2.451 -5.427 1.00 1.06 C ATOM 839 O MET A 52 2.436 1.389 -4.836 1.00 1.82 O ATOM 840 CB MET A 52 4.991 1.846 -6.269 1.00 1.37 C ATOM 841 CG MET A 52 5.543 2.394 -7.588 1.00 2.46 C ATOM 842 SD MET A 52 4.264 2.624 -8.848 1.00 3.60 S ATOM 843 CE MET A 52 5.254 3.294 -10.200 1.00 5.03 C ATOM 0 H MET A 52 4.263 2.603 -3.529 1.00 0.73 H new ATOM 0 HA MET A 52 4.176 3.783 -6.235 1.00 0.93 H new ATOM 0 HB2 MET A 52 5.812 1.559 -5.612 1.00 1.37 H new ATOM 0 HB3 MET A 52 4.403 0.947 -6.456 1.00 1.37 H new ATOM 0 HG2 MET A 52 6.037 3.348 -7.401 1.00 2.46 H new ATOM 0 HG3 MET A 52 6.302 1.711 -7.969 1.00 2.46 H new ATOM 0 HE1 MET A 52 4.612 3.492 -11.058 1.00 5.03 H new ATOM 0 HE2 MET A 52 5.727 4.222 -9.879 1.00 5.03 H new ATOM 0 HE3 MET A 52 6.022 2.573 -10.480 1.00 5.03 H new ATOM 853 N CYS A 53 1.752 3.275 -5.928 1.00 0.74 N ATOM 854 CA CYS A 53 0.307 3.117 -5.827 1.00 0.71 C ATOM 855 C CYS A 53 -0.169 2.182 -6.933 1.00 0.72 C ATOM 856 O CYS A 53 0.485 2.051 -7.965 1.00 0.72 O ATOM 857 CB CYS A 53 -0.389 4.478 -6.001 1.00 0.61 C ATOM 858 SG CYS A 53 0.368 5.834 -5.071 1.00 0.61 S ATOM 0 H CYS A 53 2.012 4.116 -6.443 1.00 0.74 H new ATOM 0 HA CYS A 53 0.062 2.707 -4.847 1.00 0.71 H new ATOM 0 HB2 CYS A 53 -0.392 4.738 -7.060 1.00 0.61 H new ATOM 0 HB3 CYS A 53 -1.430 4.381 -5.694 1.00 0.61 H new ATOM 863 N CYS A 54 -1.310 1.538 -6.715 1.00 0.80 N ATOM 864 CA CYS A 54 -1.902 0.569 -7.624 1.00 0.84 C ATOM 865 C CYS A 54 -3.420 0.561 -7.360 1.00 0.84 C ATOM 866 O CYS A 54 -3.836 0.978 -6.274 1.00 0.78 O ATOM 867 CB CYS A 54 -1.191 -0.817 -7.485 1.00 0.89 C ATOM 868 SG CYS A 54 -1.129 -1.658 -5.868 1.00 0.79 S ATOM 0 H CYS A 54 -1.865 1.682 -5.872 1.00 0.80 H new ATOM 0 HA CYS A 54 -1.756 0.835 -8.671 1.00 0.84 H new ATOM 0 HB2 CYS A 54 -1.673 -1.499 -8.186 1.00 0.89 H new ATOM 0 HB3 CYS A 54 -0.162 -0.688 -7.822 1.00 0.89 H new ATOM 873 N ASN A 55 -4.171 -0.230 -8.141 1.00 0.87 N ATOM 874 CA ASN A 55 -5.577 -0.554 -7.863 1.00 0.81 C ATOM 875 C ASN A 55 -6.043 -1.925 -8.415 1.00 0.84 C ATOM 876 O ASN A 55 -6.713 -2.080 -9.428 1.00 0.89 O ATOM 877 CB ASN A 55 -6.434 0.568 -8.403 1.00 0.87 C ATOM 878 CG ASN A 55 -6.037 0.874 -9.842 1.00 0.99 C ATOM 879 OD1 ASN A 55 -5.189 1.725 -10.088 1.00 1.91 O ATOM 880 ND2 ASN A 55 -6.585 0.136 -10.796 1.00 1.69 N ATOM 0 H ASN A 55 -3.815 -0.667 -8.991 1.00 0.87 H new ATOM 0 HA ASN A 55 -5.684 -0.647 -6.782 1.00 0.81 H new ATOM 0 HB2 ASN A 55 -7.486 0.288 -8.358 1.00 0.87 H new ATOM 0 HB3 ASN A 55 -6.315 1.459 -7.786 1.00 0.87 H new ATOM 0 HD21 ASN A 55 -6.304 0.268 -11.768 1.00 1.69 H new ATOM 0 HD22 ASN A 55 -7.288 -0.564 -10.559 1.00 1.69 H new ATOM 887 N THR A 56 -5.750 -2.958 -7.580 1.00 0.81 N ATOM 888 CA THR A 56 -5.953 -4.392 -7.838 1.00 0.82 C ATOM 889 C THR A 56 -6.067 -5.263 -6.561 1.00 0.70 C ATOM 890 O THR A 56 -5.478 -4.957 -5.524 1.00 0.64 O ATOM 891 CB THR A 56 -4.815 -4.911 -8.737 1.00 0.98 C ATOM 892 OG1 THR A 56 -3.596 -4.265 -8.421 1.00 1.03 O ATOM 893 CG2 THR A 56 -5.120 -4.638 -10.208 1.00 1.12 C ATOM 0 H THR A 56 -5.343 -2.793 -6.659 1.00 0.81 H new ATOM 0 HA THR A 56 -6.918 -4.483 -8.337 1.00 0.82 H new ATOM 0 HB THR A 56 -4.730 -5.984 -8.564 1.00 0.98 H new ATOM 0 HG1 THR A 56 -2.884 -4.608 -9.000 1.00 1.03 H new ATOM 0 HG21 THR A 56 -4.303 -5.013 -10.825 1.00 1.12 H new ATOM 0 HG22 THR A 56 -6.046 -5.141 -10.487 1.00 1.12 H new ATOM 0 HG23 THR A 56 -5.229 -3.565 -10.364 1.00 1.12 H new ATOM 901 N ASN A 57 -6.841 -6.361 -6.645 1.00 0.70 N ATOM 902 CA ASN A 57 -7.095 -7.288 -5.538 1.00 0.69 C ATOM 903 C ASN A 57 -5.787 -7.884 -5.037 1.00 0.74 C ATOM 904 O ASN A 57 -5.121 -8.595 -5.783 1.00 0.83 O ATOM 905 CB ASN A 57 -8.029 -8.443 -5.952 1.00 0.78 C ATOM 906 CG ASN A 57 -9.503 -8.061 -5.878 1.00 1.58 C ATOM 907 OD1 ASN A 57 -10.170 -8.291 -4.866 1.00 2.46 O ATOM 908 ND2 ASN A 57 -10.038 -7.479 -6.944 1.00 2.96 N ATOM 0 H ASN A 57 -7.316 -6.630 -7.507 1.00 0.70 H new ATOM 0 HA ASN A 57 -7.579 -6.711 -4.750 1.00 0.69 H new ATOM 0 HB2 ASN A 57 -7.789 -8.753 -6.969 1.00 0.78 H new ATOM 0 HB3 ASN A 57 -7.847 -9.302 -5.306 1.00 0.78 H new ATOM 0 HD21 ASN A 57 -11.022 -7.211 -6.939 1.00 2.96 H new ATOM 0 HD22 ASN A 57 -9.465 -7.300 -7.769 1.00 2.96 H new ATOM 915 N LYS A 58 -5.457 -7.634 -3.768 1.00 0.74 N ATOM 916 CA LYS A 58 -4.296 -8.206 -3.106 1.00 0.87 C ATOM 917 C LYS A 58 -3.020 -7.793 -3.842 1.00 1.00 C ATOM 918 O LYS A 58 -2.079 -8.580 -3.935 1.00 1.15 O ATOM 919 CB LYS A 58 -4.450 -9.737 -2.992 1.00 0.83 C ATOM 920 CG LYS A 58 -5.753 -10.117 -2.275 1.00 0.87 C ATOM 921 CD LYS A 58 -5.937 -11.641 -2.207 1.00 1.26 C ATOM 922 CE LYS A 58 -5.559 -12.207 -0.836 1.00 1.63 C ATOM 923 NZ LYS A 58 -4.134 -11.996 -0.504 1.00 2.28 N ATOM 0 H LYS A 58 -6.002 -7.017 -3.166 1.00 0.74 H new ATOM 0 HA LYS A 58 -4.220 -7.819 -2.090 1.00 0.87 H new ATOM 0 HB2 LYS A 58 -4.438 -10.181 -3.988 1.00 0.83 H new ATOM 0 HB3 LYS A 58 -3.600 -10.150 -2.449 1.00 0.83 H new ATOM 0 HG2 LYS A 58 -5.747 -9.705 -1.266 1.00 0.87 H new ATOM 0 HG3 LYS A 58 -6.600 -9.671 -2.797 1.00 0.87 H new ATOM 0 HD2 LYS A 58 -6.975 -11.890 -2.428 1.00 1.26 H new ATOM 0 HD3 LYS A 58 -5.325 -12.114 -2.975 1.00 1.26 H new ATOM 0 HE2 LYS A 58 -6.179 -11.739 -0.071 1.00 1.63 H new ATOM 0 HE3 LYS A 58 -5.778 -13.275 -0.815 1.00 1.63 H new ATOM 0 HZ1 LYS A 58 -3.870 -12.605 0.297 1.00 2.28 H new ATOM 0 HZ2 LYS A 58 -3.547 -12.234 -1.328 1.00 2.28 H new ATOM 0 HZ3 LYS A 58 -3.981 -11.000 -0.246 1.00 2.28 H new ATOM 937 N CYS A 59 -2.991 -6.550 -4.336 1.00 0.98 N ATOM 938 CA CYS A 59 -1.872 -6.015 -5.100 1.00 0.95 C ATOM 939 C CYS A 59 -0.567 -6.029 -4.308 1.00 1.03 C ATOM 940 O CYS A 59 0.477 -6.430 -4.817 1.00 1.39 O ATOM 941 CB CYS A 59 -2.155 -4.550 -5.461 1.00 1.25 C ATOM 942 SG CYS A 59 -0.740 -3.692 -6.210 1.00 1.87 S ATOM 0 H CYS A 59 -3.754 -5.885 -4.212 1.00 0.98 H new ATOM 0 HA CYS A 59 -1.765 -6.646 -5.982 1.00 0.95 H new ATOM 0 HB2 CYS A 59 -2.998 -4.512 -6.151 1.00 1.25 H new ATOM 0 HB3 CYS A 59 -2.457 -4.015 -4.560 1.00 1.25 H new ATOM 947 N ASN A 60 -0.624 -5.457 -3.106 1.00 1.04 N ATOM 948 CA ASN A 60 0.521 -4.811 -2.483 1.00 1.15 C ATOM 949 C ASN A 60 1.278 -5.750 -1.556 1.00 1.81 C ATOM 950 O ASN A 60 0.677 -6.655 -0.986 1.00 2.40 O ATOM 951 CB ASN A 60 0.080 -3.524 -1.771 1.00 1.17 C ATOM 952 CG ASN A 60 -0.987 -3.712 -0.689 1.00 1.19 C ATOM 953 OD1 ASN A 60 -1.669 -4.731 -0.605 1.00 2.80 O ATOM 954 ND2 ASN A 60 -1.213 -2.678 0.116 1.00 1.05 N ATOM 0 H ASN A 60 -1.471 -5.431 -2.538 1.00 1.04 H new ATOM 0 HA ASN A 60 1.225 -4.539 -3.270 1.00 1.15 H new ATOM 0 HB2 ASN A 60 0.956 -3.059 -1.318 1.00 1.17 H new ATOM 0 HB3 ASN A 60 -0.301 -2.827 -2.517 1.00 1.17 H new ATOM 0 HD21 ASN A 60 -1.958 -2.726 0.811 1.00 1.05 H new ATOM 0 HD22 ASN A 60 -0.641 -1.837 0.038 1.00 1.05 H new TER 961 ASN A 60