USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LEU N :NH3+ 135:sc= 0.123 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 149:sc= 0.495 (180deg=0.121) USER MOD Single : A 4 ASN : amide:sc= 0.945 K(o=0.95,f=-3.1!) USER MOD Single : A 5 GLN : amide:sc=-0.000923 K(o=-0.00092,f=-0.67) USER MOD Single : A 12 LYS NZ :NH3+ 152:sc= 1.26 (180deg=0.309) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00654) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.168 K(o=-0.17,f=-3.6!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -151:sc=-0.000536 (180deg=-0.156) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -170:sc= -0.183 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 153:sc= 1.25 (180deg=1.2) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0.837 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot -98:sc= 0.964 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.486 F(o=-1.1,f=-0.49) USER MOD Single : A 56 THR OG1 : rot 33:sc= 0.223 USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= 0.268 K(o=0.27,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.070 -4.092 -3.078 1.00 0.75 N ATOM 2 CA LEU A 1 -11.620 -4.268 -3.277 1.00 0.59 C ATOM 3 C LEU A 1 -11.035 -4.769 -1.966 1.00 0.53 C ATOM 4 O LEU A 1 -11.533 -4.362 -0.916 1.00 0.58 O ATOM 5 CB LEU A 1 -10.974 -2.939 -3.687 1.00 0.47 C ATOM 6 CG LEU A 1 -9.435 -2.937 -3.659 1.00 0.44 C ATOM 7 CD1 LEU A 1 -8.851 -3.768 -4.808 1.00 0.58 C ATOM 8 CD2 LEU A 1 -8.987 -1.477 -3.788 1.00 0.44 C ATOM 0 H1 LEU A 1 -13.368 -3.183 -3.485 1.00 0.75 H new ATOM 0 H2 LEU A 1 -13.581 -4.866 -3.548 1.00 0.75 H new ATOM 0 H3 LEU A 1 -13.285 -4.102 -2.060 1.00 0.75 H new ATOM 0 HA LEU A 1 -11.426 -4.985 -4.074 1.00 0.59 H new ATOM 0 HB2 LEU A 1 -11.306 -2.684 -4.694 1.00 0.47 H new ATOM 0 HB3 LEU A 1 -11.337 -2.154 -3.024 1.00 0.47 H new ATOM 0 HG LEU A 1 -9.079 -3.383 -2.731 1.00 0.44 H new ATOM 0 HD11 LEU A 1 -7.762 -3.744 -4.757 1.00 0.58 H new ATOM 0 HD12 LEU A 1 -9.196 -4.799 -4.724 1.00 0.58 H new ATOM 0 HD13 LEU A 1 -9.179 -3.352 -5.761 1.00 0.58 H new ATOM 0 HD21 LEU A 1 -7.898 -1.428 -3.773 1.00 0.44 H new ATOM 0 HD22 LEU A 1 -9.356 -1.065 -4.727 1.00 0.44 H new ATOM 0 HD23 LEU A 1 -9.388 -0.898 -2.956 1.00 0.44 H new ATOM 20 N LYS A 2 -10.039 -5.659 -2.031 1.00 0.54 N ATOM 21 CA LYS A 2 -9.363 -6.197 -0.866 1.00 0.54 C ATOM 22 C LYS A 2 -7.879 -6.335 -1.200 1.00 0.63 C ATOM 23 O LYS A 2 -7.535 -6.631 -2.344 1.00 0.77 O ATOM 24 CB LYS A 2 -9.957 -7.562 -0.480 1.00 0.70 C ATOM 25 CG LYS A 2 -11.482 -7.591 -0.656 1.00 1.45 C ATOM 26 CD LYS A 2 -12.123 -8.887 -0.169 1.00 1.64 C ATOM 27 CE LYS A 2 -11.659 -10.093 -0.998 1.00 1.58 C ATOM 28 NZ LYS A 2 -12.591 -11.230 -0.871 1.00 2.19 N ATOM 0 H LYS A 2 -9.681 -6.026 -2.913 1.00 0.54 H new ATOM 0 HA LYS A 2 -9.495 -5.528 -0.016 1.00 0.54 H new ATOM 0 HB2 LYS A 2 -9.505 -8.341 -1.094 1.00 0.70 H new ATOM 0 HB3 LYS A 2 -9.706 -7.787 0.557 1.00 0.70 H new ATOM 0 HG2 LYS A 2 -11.919 -6.752 -0.114 1.00 1.45 H new ATOM 0 HG3 LYS A 2 -11.722 -7.449 -1.710 1.00 1.45 H new ATOM 0 HD2 LYS A 2 -11.871 -9.047 0.879 1.00 1.64 H new ATOM 0 HD3 LYS A 2 -13.208 -8.801 -0.226 1.00 1.64 H new ATOM 0 HE2 LYS A 2 -11.576 -9.805 -2.046 1.00 1.58 H new ATOM 0 HE3 LYS A 2 -10.665 -10.399 -0.672 1.00 1.58 H new ATOM 0 HZ1 LYS A 2 -12.590 -11.780 -1.754 1.00 2.19 H new ATOM 0 HZ2 LYS A 2 -12.291 -11.839 -0.083 1.00 2.19 H new ATOM 0 HZ3 LYS A 2 -13.550 -10.874 -0.687 1.00 2.19 H new ATOM 42 N CYS A 3 -7.017 -6.089 -0.213 1.00 0.67 N ATOM 43 CA CYS A 3 -5.578 -5.999 -0.404 1.00 0.78 C ATOM 44 C CYS A 3 -4.901 -6.311 0.921 1.00 0.54 C ATOM 45 O CYS A 3 -5.542 -6.288 1.974 1.00 0.75 O ATOM 46 CB CYS A 3 -5.198 -4.601 -0.901 1.00 1.15 C ATOM 47 SG CYS A 3 -5.311 -4.401 -2.693 1.00 2.18 S ATOM 0 H CYS A 3 -7.308 -5.945 0.754 1.00 0.67 H new ATOM 0 HA CYS A 3 -5.250 -6.716 -1.157 1.00 0.78 H new ATOM 0 HB2 CYS A 3 -5.847 -3.868 -0.422 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -4.179 -4.379 -0.585 1.00 1.15 H new ATOM 52 N ASN A 4 -3.609 -6.622 0.853 1.00 0.59 N ATOM 53 CA ASN A 4 -2.851 -7.073 2.006 1.00 0.72 C ATOM 54 C ASN A 4 -2.498 -5.857 2.845 1.00 0.81 C ATOM 55 O ASN A 4 -2.261 -4.775 2.295 1.00 0.95 O ATOM 56 CB ASN A 4 -1.564 -7.788 1.570 1.00 0.93 C ATOM 57 CG ASN A 4 -1.812 -8.791 0.449 1.00 1.04 C ATOM 58 OD1 ASN A 4 -2.488 -9.797 0.643 1.00 1.50 O ATOM 59 ND2 ASN A 4 -1.306 -8.508 -0.750 1.00 1.06 N ATOM 0 H ASN A 4 -3.062 -6.567 -0.006 1.00 0.59 H new ATOM 0 HA ASN A 4 -3.451 -7.779 2.581 1.00 0.72 H new ATOM 0 HB2 ASN A 4 -0.835 -7.049 1.239 1.00 0.93 H new ATOM 0 HB3 ASN A 4 -1.129 -8.303 2.426 1.00 0.93 H new ATOM 0 HD21 ASN A 4 -1.477 -9.135 -1.536 1.00 1.06 H new ATOM 0 HD22 ASN A 4 -0.748 -7.665 -0.882 1.00 1.06 H new ATOM 66 N GLN A 5 -2.450 -6.050 4.164 1.00 1.24 N ATOM 67 CA GLN A 5 -1.956 -5.045 5.093 1.00 1.58 C ATOM 68 C GLN A 5 -0.714 -5.569 5.799 1.00 1.75 C ATOM 69 O GLN A 5 -0.565 -6.774 5.967 1.00 2.17 O ATOM 70 CB GLN A 5 -3.046 -4.644 6.085 1.00 2.35 C ATOM 71 CG GLN A 5 -4.330 -4.303 5.321 1.00 2.92 C ATOM 72 CD GLN A 5 -5.270 -3.427 6.135 1.00 4.00 C ATOM 73 OE1 GLN A 5 -5.228 -3.405 7.360 1.00 4.37 O ATOM 74 NE2 GLN A 5 -6.136 -2.680 5.458 1.00 5.15 N ATOM 0 H GLN A 5 -2.755 -6.913 4.615 1.00 1.24 H new ATOM 0 HA GLN A 5 -1.680 -4.147 4.541 1.00 1.58 H new ATOM 0 HB2 GLN A 5 -3.232 -5.458 6.786 1.00 2.35 H new ATOM 0 HB3 GLN A 5 -2.720 -3.785 6.672 1.00 2.35 H new ATOM 0 HG2 GLN A 5 -4.073 -3.792 4.393 1.00 2.92 H new ATOM 0 HG3 GLN A 5 -4.843 -5.225 5.046 1.00 2.92 H new ATOM 0 HE21 GLN A 5 -6.152 -2.715 4.439 1.00 5.15 H new ATOM 0 HE22 GLN A 5 -6.784 -2.071 5.958 1.00 5.15 H new ATOM 83 N LEU A 6 0.174 -4.653 6.193 1.00 1.94 N ATOM 84 CA LEU A 6 1.487 -4.955 6.745 1.00 2.18 C ATOM 85 C LEU A 6 2.139 -6.150 6.039 1.00 2.09 C ATOM 86 O LEU A 6 2.063 -6.279 4.817 1.00 2.36 O ATOM 87 CB LEU A 6 1.402 -5.121 8.272 1.00 2.57 C ATOM 88 CG LEU A 6 0.757 -3.924 8.982 1.00 2.67 C ATOM 89 CD1 LEU A 6 0.765 -4.196 10.490 1.00 3.31 C ATOM 90 CD2 LEU A 6 1.514 -2.625 8.676 1.00 2.51 C ATOM 0 H LEU A 6 -0.011 -3.652 6.133 1.00 1.94 H new ATOM 0 HA LEU A 6 2.148 -4.110 6.555 1.00 2.18 H new ATOM 0 HB2 LEU A 6 0.830 -6.020 8.501 1.00 2.57 H new ATOM 0 HB3 LEU A 6 2.406 -5.272 8.670 1.00 2.57 H new ATOM 0 HG LEU A 6 -0.265 -3.800 8.624 1.00 2.67 H new ATOM 0 HD11 LEU A 6 0.310 -3.355 11.014 1.00 3.31 H new ATOM 0 HD12 LEU A 6 0.198 -5.103 10.699 1.00 3.31 H new ATOM 0 HD13 LEU A 6 1.792 -4.323 10.831 1.00 3.31 H new ATOM 0 HD21 LEU A 6 1.034 -1.794 9.193 1.00 2.51 H new ATOM 0 HD22 LEU A 6 2.546 -2.716 9.016 1.00 2.51 H new ATOM 0 HD23 LEU A 6 1.501 -2.441 7.602 1.00 2.51 H new ATOM 102 N ILE A 7 2.806 -7.011 6.799 1.00 2.04 N ATOM 103 CA ILE A 7 3.583 -8.107 6.261 1.00 2.19 C ATOM 104 C ILE A 7 2.733 -9.275 5.761 1.00 2.18 C ATOM 105 O ILE A 7 2.925 -9.728 4.631 1.00 2.53 O ATOM 106 CB ILE A 7 4.709 -8.504 7.237 1.00 2.36 C ATOM 107 CG1 ILE A 7 5.474 -7.273 7.759 1.00 3.39 C ATOM 108 CG2 ILE A 7 5.645 -9.521 6.582 1.00 2.67 C ATOM 109 CD1 ILE A 7 6.002 -6.359 6.649 1.00 4.08 C ATOM 0 H ILE A 7 2.819 -6.962 7.818 1.00 2.04 H new ATOM 0 HA ILE A 7 4.070 -7.753 5.352 1.00 2.19 H new ATOM 0 HB ILE A 7 4.253 -8.976 8.107 1.00 2.36 H new ATOM 0 HG12 ILE A 7 4.816 -6.697 8.410 1.00 3.39 H new ATOM 0 HG13 ILE A 7 6.312 -7.609 8.370 1.00 3.39 H new ATOM 0 HG21 ILE A 7 6.435 -9.792 7.282 1.00 2.67 H new ATOM 0 HG22 ILE A 7 5.080 -10.412 6.309 1.00 2.67 H new ATOM 0 HG23 ILE A 7 6.088 -9.084 5.687 1.00 2.67 H new ATOM 0 HD11 ILE A 7 6.529 -5.515 7.093 1.00 4.08 H new ATOM 0 HD12 ILE A 7 6.686 -6.919 6.011 1.00 4.08 H new ATOM 0 HD13 ILE A 7 5.167 -5.992 6.052 1.00 4.08 H new ATOM 121 N PRO A 8 1.829 -9.793 6.597 1.00 1.99 N ATOM 122 CA PRO A 8 1.128 -11.025 6.340 1.00 2.13 C ATOM 123 C PRO A 8 0.089 -10.852 5.222 1.00 2.08 C ATOM 124 O PRO A 8 -0.352 -9.741 4.934 1.00 1.98 O ATOM 125 CB PRO A 8 0.524 -11.448 7.686 1.00 2.22 C ATOM 126 CG PRO A 8 0.537 -10.193 8.563 1.00 2.11 C ATOM 127 CD PRO A 8 1.433 -9.192 7.844 1.00 1.94 C ATOM 0 HA PRO A 8 1.789 -11.809 5.969 1.00 2.13 H new ATOM 0 HB2 PRO A 8 -0.491 -11.825 7.558 1.00 2.22 H new ATOM 0 HB3 PRO A 8 1.106 -12.249 8.141 1.00 2.22 H new ATOM 0 HG2 PRO A 8 -0.470 -9.795 8.691 1.00 2.11 H new ATOM 0 HG3 PRO A 8 0.920 -10.416 9.559 1.00 2.11 H new ATOM 0 HD2 PRO A 8 0.901 -8.257 7.668 1.00 1.94 H new ATOM 0 HD3 PRO A 8 2.307 -8.953 8.450 1.00 1.94 H new ATOM 135 N PRO A 9 -0.327 -11.960 4.590 1.00 2.28 N ATOM 136 CA PRO A 9 -1.279 -11.943 3.493 1.00 2.39 C ATOM 137 C PRO A 9 -2.712 -11.781 3.974 1.00 2.26 C ATOM 138 O PRO A 9 -3.609 -11.755 3.136 1.00 3.24 O ATOM 139 CB PRO A 9 -1.160 -13.308 2.816 1.00 2.76 C ATOM 140 CG PRO A 9 -0.573 -14.232 3.887 1.00 2.79 C ATOM 141 CD PRO A 9 0.058 -13.317 4.936 1.00 2.52 C ATOM 0 HA PRO A 9 -1.059 -11.104 2.833 1.00 2.39 H new ATOM 0 HB2 PRO A 9 -2.132 -13.666 2.476 1.00 2.76 H new ATOM 0 HB3 PRO A 9 -0.514 -13.259 1.940 1.00 2.76 H new ATOM 0 HG2 PRO A 9 -1.348 -14.857 4.330 1.00 2.79 H new ATOM 0 HG3 PRO A 9 0.170 -14.904 3.458 1.00 2.79 H new ATOM 0 HD2 PRO A 9 -0.291 -13.576 5.936 1.00 2.52 H new ATOM 0 HD3 PRO A 9 1.143 -13.423 4.940 1.00 2.52 H new ATOM 149 N PHE A 10 -2.926 -11.772 5.293 1.00 1.54 N ATOM 150 CA PHE A 10 -4.209 -11.738 5.967 1.00 1.61 C ATOM 151 C PHE A 10 -5.007 -10.483 5.582 1.00 1.23 C ATOM 152 O PHE A 10 -5.339 -9.640 6.413 1.00 2.28 O ATOM 153 CB PHE A 10 -3.961 -11.854 7.483 1.00 2.30 C ATOM 154 CG PHE A 10 -3.292 -10.670 8.180 1.00 1.69 C ATOM 155 CD1 PHE A 10 -2.767 -9.575 7.456 1.00 2.86 C ATOM 156 CD2 PHE A 10 -3.411 -10.567 9.580 1.00 2.30 C ATOM 157 CE1 PHE A 10 -2.481 -8.370 8.109 1.00 4.03 C ATOM 158 CE2 PHE A 10 -2.988 -9.402 10.245 1.00 3.05 C ATOM 159 CZ PHE A 10 -2.506 -8.308 9.508 1.00 3.85 C ATOM 0 H PHE A 10 -2.150 -11.790 5.954 1.00 1.54 H new ATOM 0 HA PHE A 10 -4.826 -12.580 5.652 1.00 1.61 H new ATOM 0 HB2 PHE A 10 -4.921 -12.032 7.968 1.00 2.30 H new ATOM 0 HB3 PHE A 10 -3.347 -12.738 7.657 1.00 2.30 H new ATOM 0 HD1 PHE A 10 -2.586 -9.668 6.395 1.00 2.86 H new ATOM 0 HD2 PHE A 10 -3.829 -11.387 10.145 1.00 2.30 H new ATOM 0 HE1 PHE A 10 -2.241 -7.488 7.534 1.00 4.03 H new ATOM 0 HE2 PHE A 10 -3.034 -9.349 11.323 1.00 3.05 H new ATOM 0 HZ PHE A 10 -2.156 -7.423 10.018 1.00 3.85 H new ATOM 169 N TRP A 11 -5.462 -10.413 4.340 1.00 1.20 N ATOM 170 CA TRP A 11 -6.081 -9.226 3.803 1.00 0.84 C ATOM 171 C TRP A 11 -7.473 -9.016 4.394 1.00 1.33 C ATOM 172 O TRP A 11 -8.102 -9.921 4.939 1.00 2.12 O ATOM 173 CB TRP A 11 -6.179 -9.345 2.287 1.00 0.98 C ATOM 174 CG TRP A 11 -6.825 -10.601 1.801 1.00 1.46 C ATOM 175 CD1 TRP A 11 -6.167 -11.667 1.297 1.00 2.17 C ATOM 176 CD2 TRP A 11 -8.236 -10.973 1.830 1.00 1.51 C ATOM 177 NE1 TRP A 11 -7.067 -12.669 1.006 1.00 2.64 N ATOM 178 CE2 TRP A 11 -8.360 -12.295 1.315 1.00 2.26 C ATOM 179 CE3 TRP A 11 -9.426 -10.333 2.242 1.00 1.20 C ATOM 180 CZ2 TRP A 11 -9.599 -12.945 1.213 1.00 2.57 C ATOM 181 CZ3 TRP A 11 -10.664 -10.995 2.205 1.00 1.51 C ATOM 182 CH2 TRP A 11 -10.755 -12.295 1.678 1.00 2.14 C ATOM 0 H TRP A 11 -5.408 -11.187 3.678 1.00 1.20 H new ATOM 0 HA TRP A 11 -5.465 -8.366 4.068 1.00 0.84 H new ATOM 0 HB2 TRP A 11 -6.740 -8.492 1.905 1.00 0.98 H new ATOM 0 HB3 TRP A 11 -5.176 -9.282 1.865 1.00 0.98 H new ATOM 0 HD1 TRP A 11 -5.099 -11.725 1.145 1.00 2.17 H new ATOM 0 HE1 TRP A 11 -6.810 -13.574 0.612 1.00 2.64 H new ATOM 0 HE3 TRP A 11 -9.383 -9.313 2.593 1.00 1.20 H new ATOM 0 HZ2 TRP A 11 -9.664 -13.933 0.782 1.00 2.57 H new ATOM 0 HZ3 TRP A 11 -11.549 -10.504 2.583 1.00 1.51 H new ATOM 0 HH2 TRP A 11 -11.712 -12.794 1.631 1.00 2.14 H new ATOM 192 N LYS A 12 -7.897 -7.749 4.369 1.00 1.14 N ATOM 193 CA LYS A 12 -9.212 -7.328 4.808 1.00 1.48 C ATOM 194 C LYS A 12 -9.793 -6.423 3.733 1.00 1.10 C ATOM 195 O LYS A 12 -9.077 -5.932 2.859 1.00 0.98 O ATOM 196 CB LYS A 12 -9.171 -6.654 6.189 1.00 2.22 C ATOM 197 CG LYS A 12 -8.327 -5.373 6.227 1.00 1.87 C ATOM 198 CD LYS A 12 -8.538 -4.613 7.547 1.00 2.56 C ATOM 199 CE LYS A 12 -9.490 -3.416 7.395 1.00 4.12 C ATOM 200 NZ LYS A 12 -10.861 -3.811 7.008 1.00 5.77 N ATOM 0 H LYS A 12 -7.317 -6.979 4.035 1.00 1.14 H new ATOM 0 HA LYS A 12 -9.857 -8.197 4.938 1.00 1.48 H new ATOM 0 HB2 LYS A 12 -10.189 -6.417 6.498 1.00 2.22 H new ATOM 0 HB3 LYS A 12 -8.774 -7.362 6.917 1.00 2.22 H new ATOM 0 HG2 LYS A 12 -7.273 -5.624 6.113 1.00 1.87 H new ATOM 0 HG3 LYS A 12 -8.595 -4.732 5.387 1.00 1.87 H new ATOM 0 HD2 LYS A 12 -8.937 -5.297 8.296 1.00 2.56 H new ATOM 0 HD3 LYS A 12 -7.575 -4.262 7.917 1.00 2.56 H new ATOM 0 HE2 LYS A 12 -9.528 -2.868 8.336 1.00 4.12 H new ATOM 0 HE3 LYS A 12 -9.090 -2.734 6.645 1.00 4.12 H new ATOM 0 HZ1 LYS A 12 -11.539 -3.108 7.365 1.00 5.77 H new ATOM 0 HZ2 LYS A 12 -10.928 -3.862 5.971 1.00 5.77 H new ATOM 0 HZ3 LYS A 12 -11.082 -4.742 7.415 1.00 5.77 H new ATOM 214 N THR A 13 -11.102 -6.210 3.812 1.00 1.05 N ATOM 215 CA THR A 13 -11.825 -5.405 2.846 1.00 0.83 C ATOM 216 C THR A 13 -11.734 -3.939 3.263 1.00 0.86 C ATOM 217 O THR A 13 -11.552 -3.647 4.451 1.00 1.04 O ATOM 218 CB THR A 13 -13.256 -5.944 2.752 1.00 0.99 C ATOM 219 OG1 THR A 13 -13.194 -7.329 2.466 1.00 1.15 O ATOM 220 CG2 THR A 13 -14.050 -5.277 1.633 1.00 0.93 C ATOM 0 H THR A 13 -11.690 -6.594 4.552 1.00 1.05 H new ATOM 0 HA THR A 13 -11.396 -5.466 1.846 1.00 0.83 H new ATOM 0 HB THR A 13 -13.752 -5.739 3.700 1.00 0.99 H new ATOM 0 HG1 THR A 13 -14.102 -7.691 2.404 1.00 1.15 H new ATOM 0 HG21 THR A 13 -15.058 -5.691 1.605 1.00 0.93 H new ATOM 0 HG22 THR A 13 -14.104 -4.204 1.815 1.00 0.93 H new ATOM 0 HG23 THR A 13 -13.556 -5.459 0.678 1.00 0.93 H new ATOM 228 N CYS A 14 -11.798 -3.035 2.282 1.00 0.87 N ATOM 229 CA CYS A 14 -11.528 -1.613 2.461 1.00 0.87 C ATOM 230 C CYS A 14 -12.806 -0.806 2.223 1.00 0.71 C ATOM 231 O CYS A 14 -13.603 -1.202 1.370 1.00 0.76 O ATOM 232 CB CYS A 14 -10.411 -1.181 1.516 1.00 1.02 C ATOM 233 SG CYS A 14 -8.923 -2.195 1.624 1.00 1.59 S ATOM 0 H CYS A 14 -12.044 -3.280 1.323 1.00 0.87 H new ATOM 0 HA CYS A 14 -11.200 -1.426 3.483 1.00 0.87 H new ATOM 0 HB2 CYS A 14 -10.784 -1.210 0.492 1.00 1.02 H new ATOM 0 HB3 CYS A 14 -10.148 -0.145 1.730 1.00 1.02 H new ATOM 238 N PRO A 15 -13.040 0.279 2.982 1.00 0.87 N ATOM 239 CA PRO A 15 -14.298 1.003 2.920 1.00 1.10 C ATOM 240 C PRO A 15 -14.418 1.800 1.620 1.00 1.00 C ATOM 241 O PRO A 15 -13.479 1.891 0.834 1.00 0.91 O ATOM 242 CB PRO A 15 -14.356 1.873 4.178 1.00 1.42 C ATOM 243 CG PRO A 15 -12.917 1.963 4.688 1.00 1.32 C ATOM 244 CD PRO A 15 -12.147 0.843 3.984 1.00 1.04 C ATOM 0 HA PRO A 15 -15.154 0.328 2.903 1.00 1.10 H new ATOM 0 HB2 PRO A 15 -14.753 2.862 3.951 1.00 1.42 H new ATOM 0 HB3 PRO A 15 -15.010 1.431 4.929 1.00 1.42 H new ATOM 0 HG2 PRO A 15 -12.483 2.937 4.461 1.00 1.32 H new ATOM 0 HG3 PRO A 15 -12.879 1.842 5.771 1.00 1.32 H new ATOM 0 HD2 PRO A 15 -11.241 1.231 3.519 1.00 1.04 H new ATOM 0 HD3 PRO A 15 -11.837 0.080 4.698 1.00 1.04 H new ATOM 252 N LYS A 16 -15.603 2.345 1.353 1.00 1.29 N ATOM 253 CA LYS A 16 -15.874 2.971 0.071 1.00 1.40 C ATOM 254 C LYS A 16 -15.137 4.305 -0.034 1.00 1.54 C ATOM 255 O LYS A 16 -15.083 5.060 0.932 1.00 1.77 O ATOM 256 CB LYS A 16 -17.385 3.090 -0.127 1.00 1.78 C ATOM 257 CG LYS A 16 -17.719 3.604 -1.530 1.00 2.02 C ATOM 258 CD LYS A 16 -19.236 3.587 -1.752 1.00 2.57 C ATOM 259 CE LYS A 16 -19.614 4.287 -3.064 1.00 3.42 C ATOM 260 NZ LYS A 16 -19.065 3.596 -4.250 1.00 3.98 N ATOM 0 H LYS A 16 -16.385 2.363 2.008 1.00 1.29 H new ATOM 0 HA LYS A 16 -15.494 2.353 -0.743 1.00 1.40 H new ATOM 0 HB2 LYS A 16 -17.853 2.118 0.028 1.00 1.78 H new ATOM 0 HB3 LYS A 16 -17.800 3.767 0.620 1.00 1.78 H new ATOM 0 HG2 LYS A 16 -17.337 4.617 -1.655 1.00 2.02 H new ATOM 0 HG3 LYS A 16 -17.227 2.984 -2.279 1.00 2.02 H new ATOM 0 HD2 LYS A 16 -19.592 2.557 -1.771 1.00 2.57 H new ATOM 0 HD3 LYS A 16 -19.734 4.081 -0.917 1.00 2.57 H new ATOM 0 HE2 LYS A 16 -20.700 4.337 -3.146 1.00 3.42 H new ATOM 0 HE3 LYS A 16 -19.248 5.314 -3.043 1.00 3.42 H new ATOM 0 HZ1 LYS A 16 -19.376 4.087 -5.113 1.00 3.98 H new ATOM 0 HZ2 LYS A 16 -18.026 3.600 -4.204 1.00 3.98 H new ATOM 0 HZ3 LYS A 16 -19.407 2.614 -4.269 1.00 3.98 H new ATOM 274 N GLY A 17 -14.521 4.565 -1.191 1.00 1.56 N ATOM 275 CA GLY A 17 -13.612 5.673 -1.388 1.00 1.79 C ATOM 276 C GLY A 17 -12.195 5.226 -1.042 1.00 1.41 C ATOM 277 O GLY A 17 -11.275 5.398 -1.840 1.00 2.24 O ATOM 0 H GLY A 17 -14.650 3.994 -2.026 1.00 1.56 H new ATOM 0 HA2 GLY A 17 -13.656 6.016 -2.422 1.00 1.79 H new ATOM 0 HA3 GLY A 17 -13.904 6.515 -0.760 1.00 1.79 H new ATOM 281 N LYS A 18 -12.025 4.583 0.117 1.00 0.62 N ATOM 282 CA LYS A 18 -10.743 4.022 0.511 1.00 0.65 C ATOM 283 C LYS A 18 -10.507 2.742 -0.289 1.00 0.64 C ATOM 284 O LYS A 18 -10.643 1.635 0.228 1.00 0.95 O ATOM 285 CB LYS A 18 -10.710 3.809 2.031 1.00 1.02 C ATOM 286 CG LYS A 18 -9.433 3.079 2.478 1.00 1.66 C ATOM 287 CD LYS A 18 -9.279 3.107 3.994 1.00 1.46 C ATOM 288 CE LYS A 18 -8.301 2.041 4.494 1.00 3.51 C ATOM 289 NZ LYS A 18 -7.805 2.345 5.850 1.00 3.91 N ATOM 0 H LYS A 18 -12.770 4.441 0.799 1.00 0.62 H new ATOM 0 HA LYS A 18 -9.925 4.706 0.285 1.00 0.65 H new ATOM 0 HB2 LYS A 18 -10.772 4.774 2.535 1.00 1.02 H new ATOM 0 HB3 LYS A 18 -11.584 3.233 2.336 1.00 1.02 H new ATOM 0 HG2 LYS A 18 -9.463 2.046 2.133 1.00 1.66 H new ATOM 0 HG3 LYS A 18 -8.564 3.545 2.014 1.00 1.66 H new ATOM 0 HD2 LYS A 18 -8.930 4.092 4.304 1.00 1.46 H new ATOM 0 HD3 LYS A 18 -10.252 2.952 4.460 1.00 1.46 H new ATOM 0 HE2 LYS A 18 -8.793 1.069 4.497 1.00 3.51 H new ATOM 0 HE3 LYS A 18 -7.458 1.970 3.806 1.00 3.51 H new ATOM 0 HZ1 LYS A 18 -7.145 1.600 6.153 1.00 3.91 H new ATOM 0 HZ2 LYS A 18 -7.313 3.261 5.842 1.00 3.91 H new ATOM 0 HZ3 LYS A 18 -8.607 2.388 6.511 1.00 3.91 H new ATOM 303 N ASN A 19 -10.162 2.881 -1.569 1.00 0.55 N ATOM 304 CA ASN A 19 -9.987 1.737 -2.452 1.00 0.47 C ATOM 305 C ASN A 19 -8.781 1.916 -3.364 1.00 0.44 C ATOM 306 O ASN A 19 -8.809 1.465 -4.506 1.00 0.55 O ATOM 307 CB ASN A 19 -11.259 1.444 -3.268 1.00 0.50 C ATOM 308 CG ASN A 19 -12.545 1.566 -2.455 1.00 0.71 C ATOM 309 OD1 ASN A 19 -13.343 2.483 -2.645 1.00 1.53 O ATOM 310 ND2 ASN A 19 -12.744 0.651 -1.513 1.00 1.99 N ATOM 0 H ASN A 19 -9.998 3.783 -2.016 1.00 0.55 H new ATOM 0 HA ASN A 19 -9.799 0.871 -1.817 1.00 0.47 H new ATOM 0 HB2 ASN A 19 -11.306 2.131 -4.113 1.00 0.50 H new ATOM 0 HB3 ASN A 19 -11.193 0.437 -3.680 1.00 0.50 H new ATOM 0 HD21 ASN A 19 -13.576 0.698 -0.924 1.00 1.99 H new ATOM 0 HD22 ASN A 19 -12.065 -0.098 -1.378 1.00 1.99 H new ATOM 317 N LEU A 20 -7.708 2.522 -2.855 1.00 0.37 N ATOM 318 CA LEU A 20 -6.409 2.464 -3.502 1.00 0.40 C ATOM 319 C LEU A 20 -5.466 1.650 -2.662 1.00 0.66 C ATOM 320 O LEU A 20 -5.300 1.975 -1.500 1.00 1.30 O ATOM 321 CB LEU A 20 -5.826 3.858 -3.712 1.00 0.44 C ATOM 322 CG LEU A 20 -6.378 4.475 -4.998 1.00 0.41 C ATOM 323 CD1 LEU A 20 -5.609 5.750 -5.334 1.00 0.64 C ATOM 324 CD2 LEU A 20 -6.268 3.516 -6.173 1.00 0.41 C ATOM 0 H LEU A 20 -7.720 3.061 -1.989 1.00 0.37 H new ATOM 0 HA LEU A 20 -6.539 2.000 -4.479 1.00 0.40 H new ATOM 0 HB2 LEU A 20 -6.070 4.494 -2.861 1.00 0.44 H new ATOM 0 HB3 LEU A 20 -4.739 3.801 -3.765 1.00 0.44 H new ATOM 0 HG LEU A 20 -7.431 4.698 -4.827 1.00 0.41 H new ATOM 0 HD11 LEU A 20 -6.007 6.184 -6.251 1.00 0.64 H new ATOM 0 HD12 LEU A 20 -5.715 6.465 -4.518 1.00 0.64 H new ATOM 0 HD13 LEU A 20 -4.554 5.513 -5.473 1.00 0.64 H new ATOM 0 HD21 LEU A 20 -6.670 3.990 -7.068 1.00 0.41 H new ATOM 0 HD22 LEU A 20 -5.221 3.260 -6.337 1.00 0.41 H new ATOM 0 HD23 LEU A 20 -6.834 2.610 -5.957 1.00 0.41 H new ATOM 336 N CYS A 21 -4.842 0.615 -3.216 1.00 0.33 N ATOM 337 CA CYS A 21 -3.933 -0.197 -2.431 1.00 0.35 C ATOM 338 C CYS A 21 -2.547 0.416 -2.529 1.00 0.39 C ATOM 339 O CYS A 21 -2.086 0.677 -3.641 1.00 0.45 O ATOM 340 CB CYS A 21 -3.956 -1.645 -2.889 1.00 0.49 C ATOM 341 SG CYS A 21 -5.604 -2.365 -2.895 1.00 0.69 S ATOM 0 H CYS A 21 -4.949 0.326 -4.188 1.00 0.33 H new ATOM 0 HA CYS A 21 -4.244 -0.209 -1.386 1.00 0.35 H new ATOM 0 HB2 CYS A 21 -3.536 -1.708 -3.893 1.00 0.49 H new ATOM 0 HB3 CYS A 21 -3.312 -2.235 -2.237 1.00 0.49 H new ATOM 346 N TYR A 22 -1.917 0.685 -1.379 1.00 0.53 N ATOM 347 CA TYR A 22 -0.585 1.253 -1.321 1.00 0.55 C ATOM 348 C TYR A 22 0.314 0.417 -0.420 1.00 0.65 C ATOM 349 O TYR A 22 -0.147 -0.210 0.544 1.00 0.73 O ATOM 350 CB TYR A 22 -0.659 2.704 -0.808 1.00 0.44 C ATOM 351 CG TYR A 22 -0.643 2.832 0.709 1.00 0.41 C ATOM 352 CD1 TYR A 22 0.576 2.819 1.413 1.00 2.00 C ATOM 353 CD2 TYR A 22 -1.854 2.793 1.422 1.00 2.12 C ATOM 354 CE1 TYR A 22 0.583 2.793 2.816 1.00 2.02 C ATOM 355 CE2 TYR A 22 -1.846 2.785 2.827 1.00 2.12 C ATOM 356 CZ TYR A 22 -0.626 2.791 3.524 1.00 0.54 C ATOM 357 OH TYR A 22 -0.604 2.695 4.884 1.00 0.63 O ATOM 0 H TYR A 22 -2.329 0.510 -0.462 1.00 0.53 H new ATOM 0 HA TYR A 22 -0.158 1.252 -2.324 1.00 0.55 H new ATOM 0 HB2 TYR A 22 0.181 3.265 -1.217 1.00 0.44 H new ATOM 0 HB3 TYR A 22 -1.569 3.167 -1.191 1.00 0.44 H new ATOM 0 HD1 TYR A 22 1.510 2.829 0.871 1.00 2.00 H new ATOM 0 HD2 TYR A 22 -2.793 2.769 0.888 1.00 2.12 H new ATOM 0 HE1 TYR A 22 1.521 2.775 3.351 1.00 2.02 H new ATOM 0 HE2 TYR A 22 -2.778 2.774 3.372 1.00 2.12 H new ATOM 0 HH TYR A 22 -1.522 2.708 5.228 1.00 0.63 H new ATOM 367 N LYS A 23 1.612 0.493 -0.716 1.00 0.71 N ATOM 368 CA LYS A 23 2.670 -0.104 0.072 1.00 0.80 C ATOM 369 C LYS A 23 3.802 0.912 0.200 1.00 0.68 C ATOM 370 O LYS A 23 4.486 1.233 -0.774 1.00 0.89 O ATOM 371 CB LYS A 23 3.109 -1.446 -0.530 1.00 1.21 C ATOM 372 CG LYS A 23 3.292 -1.409 -2.053 1.00 1.56 C ATOM 373 CD LYS A 23 4.344 -2.440 -2.482 1.00 1.19 C ATOM 374 CE LYS A 23 4.100 -2.879 -3.932 1.00 2.44 C ATOM 375 NZ LYS A 23 3.055 -3.929 -4.026 1.00 3.44 N ATOM 0 H LYS A 23 1.958 0.989 -1.538 1.00 0.71 H new ATOM 0 HA LYS A 23 2.320 -0.344 1.076 1.00 0.80 H new ATOM 0 HB2 LYS A 23 4.048 -1.752 -0.068 1.00 1.21 H new ATOM 0 HB3 LYS A 23 2.368 -2.206 -0.280 1.00 1.21 H new ATOM 0 HG2 LYS A 23 2.343 -1.619 -2.546 1.00 1.56 H new ATOM 0 HG3 LYS A 23 3.600 -0.411 -2.366 1.00 1.56 H new ATOM 0 HD2 LYS A 23 5.342 -2.012 -2.388 1.00 1.19 H new ATOM 0 HD3 LYS A 23 4.305 -3.306 -1.821 1.00 1.19 H new ATOM 0 HE2 LYS A 23 3.801 -2.016 -4.527 1.00 2.44 H new ATOM 0 HE3 LYS A 23 5.030 -3.254 -4.359 1.00 2.44 H new ATOM 0 HZ1 LYS A 23 3.240 -4.530 -4.854 1.00 3.44 H new ATOM 0 HZ2 LYS A 23 3.070 -4.512 -3.165 1.00 3.44 H new ATOM 0 HZ3 LYS A 23 2.121 -3.482 -4.125 1.00 3.44 H new ATOM 389 N MET A 24 4.016 1.392 1.423 1.00 0.57 N ATOM 390 CA MET A 24 5.032 2.370 1.741 1.00 0.48 C ATOM 391 C MET A 24 6.365 1.647 1.935 1.00 0.49 C ATOM 392 O MET A 24 6.583 0.933 2.917 1.00 0.61 O ATOM 393 CB MET A 24 4.618 3.108 3.007 1.00 0.52 C ATOM 394 CG MET A 24 5.677 4.133 3.417 1.00 0.58 C ATOM 395 SD MET A 24 5.236 5.034 4.916 1.00 0.88 S ATOM 396 CE MET A 24 6.858 5.652 5.396 1.00 1.84 C ATOM 0 H MET A 24 3.470 1.099 2.234 1.00 0.57 H new ATOM 0 HA MET A 24 5.144 3.095 0.935 1.00 0.48 H new ATOM 0 HB2 MET A 24 3.665 3.611 2.844 1.00 0.52 H new ATOM 0 HB3 MET A 24 4.467 2.393 3.816 1.00 0.52 H new ATOM 0 HG2 MET A 24 6.628 3.624 3.572 1.00 0.58 H new ATOM 0 HG3 MET A 24 5.824 4.842 2.602 1.00 0.58 H new ATOM 0 HE1 MET A 24 6.768 6.236 6.312 1.00 1.84 H new ATOM 0 HE2 MET A 24 7.532 4.812 5.566 1.00 1.84 H new ATOM 0 HE3 MET A 24 7.257 6.282 4.601 1.00 1.84 H new ATOM 406 N THR A 25 7.236 1.838 0.946 1.00 0.53 N ATOM 407 CA THR A 25 8.555 1.252 0.830 1.00 0.61 C ATOM 408 C THR A 25 9.619 2.353 0.912 1.00 0.52 C ATOM 409 O THR A 25 9.310 3.543 0.889 1.00 0.50 O ATOM 410 CB THR A 25 8.607 0.474 -0.500 1.00 0.84 C ATOM 411 OG1 THR A 25 7.666 0.967 -1.441 1.00 1.04 O ATOM 412 CG2 THR A 25 8.297 -1.005 -0.273 1.00 1.12 C ATOM 0 H THR A 25 7.018 2.447 0.157 1.00 0.53 H new ATOM 0 HA THR A 25 8.760 0.560 1.647 1.00 0.61 H new ATOM 0 HB THR A 25 9.616 0.604 -0.891 1.00 0.84 H new ATOM 0 HG1 THR A 25 7.617 0.356 -2.206 1.00 1.04 H new ATOM 0 HG21 THR A 25 8.339 -1.536 -1.224 1.00 1.12 H new ATOM 0 HG22 THR A 25 9.031 -1.430 0.412 1.00 1.12 H new ATOM 0 HG23 THR A 25 7.300 -1.106 0.155 1.00 1.12 H new ATOM 420 N MET A 26 10.888 1.963 1.024 1.00 0.62 N ATOM 421 CA MET A 26 12.001 2.898 1.055 1.00 0.63 C ATOM 422 C MET A 26 12.589 3.035 -0.342 1.00 0.72 C ATOM 423 O MET A 26 12.644 2.064 -1.093 1.00 0.81 O ATOM 424 CB MET A 26 13.080 2.388 2.011 1.00 0.75 C ATOM 425 CG MET A 26 12.537 2.142 3.424 1.00 0.83 C ATOM 426 SD MET A 26 11.890 0.475 3.712 1.00 2.42 S ATOM 427 CE MET A 26 11.722 0.500 5.507 1.00 2.80 C ATOM 0 H MET A 26 11.169 0.985 1.096 1.00 0.62 H new ATOM 0 HA MET A 26 11.644 3.869 1.399 1.00 0.63 H new ATOM 0 HB2 MET A 26 13.501 1.462 1.620 1.00 0.75 H new ATOM 0 HB3 MET A 26 13.893 3.113 2.058 1.00 0.75 H new ATOM 0 HG2 MET A 26 13.333 2.336 4.143 1.00 0.83 H new ATOM 0 HG3 MET A 26 11.745 2.863 3.624 1.00 0.83 H new ATOM 0 HE1 MET A 26 11.332 -0.459 5.849 1.00 2.80 H new ATOM 0 HE2 MET A 26 12.697 0.679 5.961 1.00 2.80 H new ATOM 0 HE3 MET A 26 11.035 1.295 5.797 1.00 2.80 H new ATOM 437 N ARG A 27 13.092 4.219 -0.672 1.00 0.81 N ATOM 438 CA ARG A 27 14.069 4.355 -1.738 1.00 0.92 C ATOM 439 C ARG A 27 15.434 3.796 -1.338 1.00 0.91 C ATOM 440 O ARG A 27 16.115 3.189 -2.158 1.00 0.99 O ATOM 441 CB ARG A 27 14.188 5.832 -2.117 1.00 1.10 C ATOM 442 CG ARG A 27 14.482 6.020 -3.607 1.00 1.59 C ATOM 443 CD ARG A 27 13.237 5.857 -4.466 1.00 3.25 C ATOM 444 NE ARG A 27 12.285 6.932 -4.163 1.00 4.37 N ATOM 445 CZ ARG A 27 11.109 7.091 -4.775 1.00 6.46 C ATOM 446 NH1 ARG A 27 10.823 6.351 -5.853 1.00 7.38 N ATOM 447 NH2 ARG A 27 10.230 7.972 -4.302 1.00 7.89 N ATOM 0 H ARG A 27 12.838 5.095 -0.216 1.00 0.81 H new ATOM 0 HA ARG A 27 13.727 3.775 -2.595 1.00 0.92 H new ATOM 0 HB2 ARG A 27 13.262 6.347 -1.862 1.00 1.10 H new ATOM 0 HB3 ARG A 27 14.982 6.294 -1.530 1.00 1.10 H new ATOM 0 HG2 ARG A 27 14.906 7.011 -3.769 1.00 1.59 H new ATOM 0 HG3 ARG A 27 15.235 5.297 -3.921 1.00 1.59 H new ATOM 0 HD2 ARG A 27 13.506 5.883 -5.522 1.00 3.25 H new ATOM 0 HD3 ARG A 27 12.777 4.887 -4.277 1.00 3.25 H new ATOM 0 HE ARG A 27 12.538 7.602 -3.437 1.00 4.37 H new ATOM 0 HH11 ARG A 27 11.501 5.673 -6.200 1.00 7.38 H new ATOM 0 HH12 ARG A 27 9.927 6.465 -6.327 1.00 7.38 H new ATOM 0 HH21 ARG A 27 10.456 8.523 -3.474 1.00 7.89 H new ATOM 0 HH22 ARG A 27 9.331 8.096 -4.768 1.00 7.89 H new ATOM 461 N ALA A 28 15.838 4.008 -0.083 1.00 0.89 N ATOM 462 CA ALA A 28 17.161 3.620 0.388 1.00 0.97 C ATOM 463 C ALA A 28 17.337 2.103 0.383 1.00 1.06 C ATOM 464 O ALA A 28 18.446 1.604 0.208 1.00 1.26 O ATOM 465 CB ALA A 28 17.380 4.169 1.800 1.00 0.99 C ATOM 0 H ALA A 28 15.257 4.451 0.629 1.00 0.89 H new ATOM 0 HA ALA A 28 17.902 4.040 -0.292 1.00 0.97 H new ATOM 0 HB1 ALA A 28 18.370 3.879 2.154 1.00 0.99 H new ATOM 0 HB2 ALA A 28 17.304 5.256 1.783 1.00 0.99 H new ATOM 0 HB3 ALA A 28 16.622 3.763 2.470 1.00 0.99 H new ATOM 471 N ALA A 29 16.246 1.375 0.632 1.00 0.99 N ATOM 472 CA ALA A 29 16.293 -0.048 0.948 1.00 1.15 C ATOM 473 C ALA A 29 14.877 -0.623 1.001 1.00 1.08 C ATOM 474 O ALA A 29 14.387 -0.924 2.087 1.00 1.14 O ATOM 475 CB ALA A 29 17.023 -0.253 2.286 1.00 1.32 C ATOM 0 H ALA A 29 15.302 1.761 0.619 1.00 0.99 H new ATOM 0 HA ALA A 29 16.841 -0.577 0.168 1.00 1.15 H new ATOM 0 HB1 ALA A 29 17.058 -1.317 2.522 1.00 1.32 H new ATOM 0 HB2 ALA A 29 18.039 0.135 2.210 1.00 1.32 H new ATOM 0 HB3 ALA A 29 16.490 0.277 3.076 1.00 1.32 H new ATOM 481 N PRO A 30 14.200 -0.775 -0.149 1.00 1.07 N ATOM 482 CA PRO A 30 12.872 -1.365 -0.236 1.00 1.11 C ATOM 483 C PRO A 30 12.929 -2.877 0.003 1.00 1.35 C ATOM 484 O PRO A 30 12.561 -3.670 -0.860 1.00 1.62 O ATOM 485 CB PRO A 30 12.341 -1.001 -1.629 1.00 1.17 C ATOM 486 CG PRO A 30 13.579 -0.649 -2.459 1.00 1.25 C ATOM 487 CD PRO A 30 14.700 -0.391 -1.453 1.00 1.15 C ATOM 0 HA PRO A 30 12.201 -0.982 0.533 1.00 1.11 H new ATOM 0 HB2 PRO A 30 11.796 -1.835 -2.071 1.00 1.17 H new ATOM 0 HB3 PRO A 30 11.650 -0.159 -1.578 1.00 1.17 H new ATOM 0 HG2 PRO A 30 13.841 -1.463 -3.134 1.00 1.25 H new ATOM 0 HG3 PRO A 30 13.398 0.231 -3.076 1.00 1.25 H new ATOM 0 HD2 PRO A 30 15.588 -0.968 -1.710 1.00 1.15 H new ATOM 0 HD3 PRO A 30 14.989 0.660 -1.460 1.00 1.15 H new ATOM 495 N MET A 31 13.367 -3.277 1.196 1.00 1.37 N ATOM 496 CA MET A 31 13.358 -4.658 1.634 1.00 1.58 C ATOM 497 C MET A 31 12.004 -4.981 2.261 1.00 1.64 C ATOM 498 O MET A 31 11.497 -6.087 2.091 1.00 1.87 O ATOM 499 CB MET A 31 14.504 -4.871 2.626 1.00 1.67 C ATOM 500 CG MET A 31 14.646 -6.351 2.988 1.00 1.93 C ATOM 501 SD MET A 31 16.079 -6.700 4.031 1.00 3.01 S ATOM 502 CE MET A 31 15.902 -8.485 4.226 1.00 3.47 C ATOM 0 H MET A 31 13.743 -2.633 1.892 1.00 1.37 H new ATOM 0 HA MET A 31 13.505 -5.331 0.789 1.00 1.58 H new ATOM 0 HB2 MET A 31 15.436 -4.507 2.194 1.00 1.67 H new ATOM 0 HB3 MET A 31 14.322 -4.288 3.529 1.00 1.67 H new ATOM 0 HG2 MET A 31 13.743 -6.680 3.502 1.00 1.93 H new ATOM 0 HG3 MET A 31 14.722 -6.936 2.071 1.00 1.93 H new ATOM 0 HE1 MET A 31 16.712 -8.865 4.848 1.00 3.47 H new ATOM 0 HE2 MET A 31 14.946 -8.706 4.700 1.00 3.47 H new ATOM 0 HE3 MET A 31 15.941 -8.964 3.247 1.00 3.47 H new ATOM 512 N VAL A 32 11.435 -4.025 3.004 1.00 1.50 N ATOM 513 CA VAL A 32 10.212 -4.227 3.765 1.00 1.62 C ATOM 514 C VAL A 32 9.191 -3.150 3.388 1.00 1.33 C ATOM 515 O VAL A 32 9.525 -1.964 3.416 1.00 1.09 O ATOM 516 CB VAL A 32 10.519 -4.206 5.273 1.00 1.82 C ATOM 517 CG1 VAL A 32 9.257 -4.526 6.085 1.00 2.06 C ATOM 518 CG2 VAL A 32 11.595 -5.244 5.616 1.00 2.14 C ATOM 0 H VAL A 32 11.819 -3.084 3.090 1.00 1.50 H new ATOM 0 HA VAL A 32 9.787 -5.202 3.525 1.00 1.62 H new ATOM 0 HB VAL A 32 10.875 -3.207 5.525 1.00 1.82 H new ATOM 0 HG11 VAL A 32 9.494 -4.506 7.149 1.00 2.06 H new ATOM 0 HG12 VAL A 32 8.488 -3.783 5.871 1.00 2.06 H new ATOM 0 HG13 VAL A 32 8.891 -5.516 5.813 1.00 2.06 H new ATOM 0 HG21 VAL A 32 11.800 -5.216 6.686 1.00 2.14 H new ATOM 0 HG22 VAL A 32 11.243 -6.238 5.340 1.00 2.14 H new ATOM 0 HG23 VAL A 32 12.508 -5.017 5.066 1.00 2.14 H new ATOM 528 N PRO A 33 7.943 -3.529 3.071 1.00 1.46 N ATOM 529 CA PRO A 33 6.827 -2.610 3.119 1.00 1.29 C ATOM 530 C PRO A 33 6.571 -2.282 4.592 1.00 1.15 C ATOM 531 O PRO A 33 5.959 -3.074 5.308 1.00 1.41 O ATOM 532 CB PRO A 33 5.656 -3.334 2.448 1.00 1.65 C ATOM 533 CG PRO A 33 6.016 -4.824 2.461 1.00 1.97 C ATOM 534 CD PRO A 33 7.504 -4.890 2.811 1.00 1.85 C ATOM 0 HA PRO A 33 6.996 -1.666 2.601 1.00 1.29 H new ATOM 0 HB2 PRO A 33 4.726 -3.153 2.986 1.00 1.65 H new ATOM 0 HB3 PRO A 33 5.509 -2.977 1.429 1.00 1.65 H new ATOM 0 HG2 PRO A 33 5.417 -5.365 3.194 1.00 1.97 H new ATOM 0 HG3 PRO A 33 5.822 -5.282 1.491 1.00 1.97 H new ATOM 0 HD2 PRO A 33 7.666 -5.521 3.685 1.00 1.85 H new ATOM 0 HD3 PRO A 33 8.073 -5.328 1.991 1.00 1.85 H new ATOM 542 N VAL A 34 7.033 -1.112 5.042 1.00 0.99 N ATOM 543 CA VAL A 34 6.982 -0.723 6.449 1.00 1.10 C ATOM 544 C VAL A 34 5.621 -0.138 6.826 1.00 1.12 C ATOM 545 O VAL A 34 5.231 -0.199 7.991 1.00 1.33 O ATOM 546 CB VAL A 34 8.141 0.233 6.764 1.00 1.39 C ATOM 547 CG1 VAL A 34 7.836 1.669 6.319 1.00 1.66 C ATOM 548 CG2 VAL A 34 8.489 0.194 8.257 1.00 1.99 C ATOM 0 H VAL A 34 7.454 -0.407 4.436 1.00 0.99 H new ATOM 0 HA VAL A 34 7.103 -1.614 7.065 1.00 1.10 H new ATOM 0 HB VAL A 34 9.005 -0.109 6.195 1.00 1.39 H new ATOM 0 HG11 VAL A 34 8.682 2.312 6.561 1.00 1.66 H new ATOM 0 HG12 VAL A 34 7.662 1.687 5.243 1.00 1.66 H new ATOM 0 HG13 VAL A 34 6.947 2.029 6.837 1.00 1.66 H new ATOM 0 HG21 VAL A 34 9.313 0.879 8.457 1.00 1.99 H new ATOM 0 HG22 VAL A 34 7.619 0.493 8.841 1.00 1.99 H new ATOM 0 HG23 VAL A 34 8.783 -0.818 8.536 1.00 1.99 H new ATOM 558 N LYS A 35 4.867 0.369 5.850 1.00 1.07 N ATOM 559 CA LYS A 35 3.456 0.664 6.008 1.00 1.11 C ATOM 560 C LYS A 35 2.718 0.184 4.765 1.00 1.29 C ATOM 561 O LYS A 35 3.332 -0.061 3.726 1.00 2.42 O ATOM 562 CB LYS A 35 3.248 2.161 6.269 1.00 1.13 C ATOM 563 CG LYS A 35 2.367 2.401 7.498 1.00 1.20 C ATOM 564 CD LYS A 35 3.148 2.083 8.782 1.00 1.35 C ATOM 565 CE LYS A 35 2.437 2.636 10.023 1.00 1.68 C ATOM 566 NZ LYS A 35 1.142 1.969 10.262 1.00 2.96 N ATOM 0 H LYS A 35 5.229 0.586 4.921 1.00 1.07 H new ATOM 0 HA LYS A 35 3.051 0.139 6.874 1.00 1.11 H new ATOM 0 HB2 LYS A 35 4.215 2.644 6.414 1.00 1.13 H new ATOM 0 HB3 LYS A 35 2.789 2.623 5.395 1.00 1.13 H new ATOM 0 HG2 LYS A 35 2.030 3.438 7.516 1.00 1.20 H new ATOM 0 HG3 LYS A 35 1.475 1.777 7.442 1.00 1.20 H new ATOM 0 HD2 LYS A 35 3.266 1.004 8.880 1.00 1.35 H new ATOM 0 HD3 LYS A 35 4.149 2.508 8.715 1.00 1.35 H new ATOM 0 HE2 LYS A 35 3.078 2.507 10.895 1.00 1.68 H new ATOM 0 HE3 LYS A 35 2.276 3.707 9.901 1.00 1.68 H new ATOM 0 HZ1 LYS A 35 0.695 2.373 11.110 1.00 2.96 H new ATOM 0 HZ2 LYS A 35 0.520 2.113 9.441 1.00 2.96 H new ATOM 0 HZ3 LYS A 35 1.297 0.950 10.404 1.00 2.96 H new ATOM 580 N ARG A 36 1.404 0.007 4.884 1.00 0.98 N ATOM 581 CA ARG A 36 0.617 -0.691 3.893 1.00 0.92 C ATOM 582 C ARG A 36 -0.856 -0.469 4.188 1.00 1.00 C ATOM 583 O ARG A 36 -1.233 -0.316 5.350 1.00 1.47 O ATOM 584 CB ARG A 36 0.917 -2.197 3.972 1.00 1.04 C ATOM 585 CG ARG A 36 1.527 -2.707 2.670 1.00 1.09 C ATOM 586 CD ARG A 36 1.781 -4.210 2.765 1.00 1.63 C ATOM 587 NE ARG A 36 2.196 -4.760 1.466 1.00 1.87 N ATOM 588 CZ ARG A 36 2.660 -6.005 1.267 1.00 2.48 C ATOM 589 NH1 ARG A 36 2.691 -6.886 2.273 1.00 3.54 N ATOM 590 NH2 ARG A 36 3.107 -6.355 0.061 1.00 3.06 N ATOM 0 H ARG A 36 0.861 0.348 5.677 1.00 0.98 H new ATOM 0 HA ARG A 36 0.863 -0.317 2.899 1.00 0.92 H new ATOM 0 HB2 ARG A 36 1.601 -2.391 4.798 1.00 1.04 H new ATOM 0 HB3 ARG A 36 -0.002 -2.743 4.184 1.00 1.04 H new ATOM 0 HG2 ARG A 36 0.856 -2.495 1.837 1.00 1.09 H new ATOM 0 HG3 ARG A 36 2.462 -2.184 2.467 1.00 1.09 H new ATOM 0 HD2 ARG A 36 2.553 -4.405 3.509 1.00 1.63 H new ATOM 0 HD3 ARG A 36 0.876 -4.714 3.105 1.00 1.63 H new ATOM 0 HE ARG A 36 2.126 -4.149 0.653 1.00 1.87 H new ATOM 0 HH11 ARG A 36 2.361 -6.614 3.199 1.00 3.54 H new ATOM 0 HH12 ARG A 36 3.045 -7.829 2.114 1.00 3.54 H new ATOM 0 HH21 ARG A 36 3.095 -5.679 -0.703 1.00 3.06 H new ATOM 0 HH22 ARG A 36 3.461 -7.298 -0.098 1.00 3.06 H new ATOM 604 N GLY A 37 -1.682 -0.530 3.146 1.00 0.69 N ATOM 605 CA GLY A 37 -3.110 -0.723 3.292 1.00 0.76 C ATOM 606 C GLY A 37 -3.829 -0.152 2.086 1.00 0.57 C ATOM 607 O GLY A 37 -3.219 0.054 1.040 1.00 0.54 O ATOM 0 H GLY A 37 -1.373 -0.446 2.178 1.00 0.69 H new ATOM 0 HA2 GLY A 37 -3.335 -1.785 3.392 1.00 0.76 H new ATOM 0 HA3 GLY A 37 -3.461 -0.236 4.201 1.00 0.76 H new ATOM 611 N CYS A 38 -5.125 0.109 2.248 1.00 0.60 N ATOM 612 CA CYS A 38 -5.897 0.861 1.274 1.00 0.47 C ATOM 613 C CYS A 38 -5.820 2.345 1.618 1.00 0.46 C ATOM 614 O CYS A 38 -5.488 2.685 2.756 1.00 0.64 O ATOM 615 CB CYS A 38 -7.346 0.377 1.253 1.00 0.45 C ATOM 616 SG CYS A 38 -7.558 -1.214 0.416 1.00 1.14 S ATOM 0 H CYS A 38 -5.664 -0.196 3.058 1.00 0.60 H new ATOM 0 HA CYS A 38 -5.483 0.705 0.278 1.00 0.47 H new ATOM 0 HB2 CYS A 38 -7.708 0.292 2.278 1.00 0.45 H new ATOM 0 HB3 CYS A 38 -7.965 1.125 0.758 1.00 0.45 H new ATOM 621 N ILE A 39 -6.167 3.229 0.682 1.00 0.37 N ATOM 622 CA ILE A 39 -6.206 4.660 0.929 1.00 0.43 C ATOM 623 C ILE A 39 -7.211 5.274 -0.048 1.00 0.42 C ATOM 624 O ILE A 39 -7.678 4.578 -0.951 1.00 0.38 O ATOM 625 CB ILE A 39 -4.767 5.212 0.840 1.00 0.40 C ATOM 626 CG1 ILE A 39 -4.688 6.682 1.276 1.00 0.51 C ATOM 627 CG2 ILE A 39 -4.098 4.990 -0.524 1.00 0.30 C ATOM 628 CD1 ILE A 39 -3.248 7.138 1.515 1.00 0.53 C ATOM 0 H ILE A 39 -6.428 2.967 -0.268 1.00 0.37 H new ATOM 0 HA ILE A 39 -6.555 4.921 1.928 1.00 0.43 H new ATOM 0 HB ILE A 39 -4.189 4.621 1.550 1.00 0.40 H new ATOM 0 HG12 ILE A 39 -5.144 7.311 0.511 1.00 0.51 H new ATOM 0 HG13 ILE A 39 -5.267 6.820 2.189 1.00 0.51 H new ATOM 0 HG21 ILE A 39 -3.090 5.405 -0.507 1.00 0.30 H new ATOM 0 HG22 ILE A 39 -4.047 3.922 -0.735 1.00 0.30 H new ATOM 0 HG23 ILE A 39 -4.681 5.485 -1.300 1.00 0.30 H new ATOM 0 HD11 ILE A 39 -3.244 8.184 1.821 1.00 0.53 H new ATOM 0 HD12 ILE A 39 -2.799 6.528 2.299 1.00 0.53 H new ATOM 0 HD13 ILE A 39 -2.674 7.027 0.595 1.00 0.53 H new ATOM 640 N ASP A 40 -7.521 6.559 0.126 1.00 0.46 N ATOM 641 CA ASP A 40 -8.341 7.347 -0.778 1.00 0.45 C ATOM 642 C ASP A 40 -7.570 7.666 -2.055 1.00 0.45 C ATOM 643 O ASP A 40 -7.980 7.277 -3.145 1.00 0.48 O ATOM 644 CB ASP A 40 -8.763 8.652 -0.089 1.00 0.52 C ATOM 645 CG ASP A 40 -9.503 8.398 1.212 1.00 2.18 C ATOM 646 OD1 ASP A 40 -8.824 7.907 2.143 1.00 3.12 O ATOM 647 OD2 ASP A 40 -10.717 8.687 1.248 1.00 3.52 O ATOM 0 H ASP A 40 -7.194 7.093 0.931 1.00 0.46 H new ATOM 0 HA ASP A 40 -9.228 6.770 -1.039 1.00 0.45 H new ATOM 0 HB2 ASP A 40 -7.879 9.259 0.110 1.00 0.52 H new ATOM 0 HB3 ASP A 40 -9.400 9.227 -0.761 1.00 0.52 H new ATOM 652 N VAL A 41 -6.453 8.377 -1.922 1.00 0.47 N ATOM 653 CA VAL A 41 -5.636 8.840 -3.031 1.00 0.52 C ATOM 654 C VAL A 41 -4.206 8.375 -2.809 1.00 0.53 C ATOM 655 O VAL A 41 -3.794 8.130 -1.679 1.00 0.51 O ATOM 656 CB VAL A 41 -5.734 10.368 -3.173 1.00 0.65 C ATOM 657 CG1 VAL A 41 -5.619 11.072 -1.813 1.00 0.69 C ATOM 658 CG2 VAL A 41 -4.692 10.913 -4.167 1.00 0.77 C ATOM 0 H VAL A 41 -6.084 8.653 -1.012 1.00 0.47 H new ATOM 0 HA VAL A 41 -5.997 8.416 -3.968 1.00 0.52 H new ATOM 0 HB VAL A 41 -6.723 10.588 -3.576 1.00 0.65 H new ATOM 0 HG11 VAL A 41 -5.693 12.150 -1.954 1.00 0.69 H new ATOM 0 HG12 VAL A 41 -6.424 10.736 -1.160 1.00 0.69 H new ATOM 0 HG13 VAL A 41 -4.658 10.830 -1.358 1.00 0.69 H new ATOM 0 HG21 VAL A 41 -4.792 11.996 -4.241 1.00 0.77 H new ATOM 0 HG22 VAL A 41 -3.690 10.664 -3.817 1.00 0.77 H new ATOM 0 HG23 VAL A 41 -4.856 10.466 -5.147 1.00 0.77 H new ATOM 668 N CYS A 42 -3.444 8.296 -3.898 1.00 0.60 N ATOM 669 CA CYS A 42 -2.026 7.971 -3.901 1.00 0.65 C ATOM 670 C CYS A 42 -1.266 8.763 -2.818 1.00 0.67 C ATOM 671 O CYS A 42 -1.158 9.988 -2.943 1.00 0.69 O ATOM 672 CB CYS A 42 -1.458 8.270 -5.294 1.00 0.76 C ATOM 673 SG CYS A 42 -0.086 7.232 -5.890 1.00 0.91 S ATOM 0 H CYS A 42 -3.814 8.463 -4.834 1.00 0.60 H new ATOM 0 HA CYS A 42 -1.899 6.913 -3.670 1.00 0.65 H new ATOM 0 HB2 CYS A 42 -2.274 8.192 -6.013 1.00 0.76 H new ATOM 0 HB3 CYS A 42 -1.123 9.307 -5.304 1.00 0.76 H new ATOM 678 N PRO A 43 -0.750 8.106 -1.767 1.00 0.72 N ATOM 679 CA PRO A 43 0.053 8.742 -0.736 1.00 1.03 C ATOM 680 C PRO A 43 1.402 9.177 -1.318 1.00 1.35 C ATOM 681 O PRO A 43 1.784 8.724 -2.398 1.00 1.36 O ATOM 682 CB PRO A 43 0.182 7.723 0.398 1.00 1.10 C ATOM 683 CG PRO A 43 -0.228 6.374 -0.201 1.00 0.83 C ATOM 684 CD PRO A 43 -0.878 6.684 -1.542 1.00 0.60 C ATOM 0 HA PRO A 43 -0.405 9.652 -0.349 1.00 1.03 H new ATOM 0 HB2 PRO A 43 1.203 7.688 0.777 1.00 1.10 H new ATOM 0 HB3 PRO A 43 -0.461 7.989 1.237 1.00 1.10 H new ATOM 0 HG2 PRO A 43 0.639 5.726 -0.329 1.00 0.83 H new ATOM 0 HG3 PRO A 43 -0.923 5.851 0.457 1.00 0.83 H new ATOM 0 HD2 PRO A 43 -0.393 6.124 -2.342 1.00 0.60 H new ATOM 0 HD3 PRO A 43 -1.927 6.389 -1.537 1.00 0.60 H new ATOM 692 N LYS A 44 2.077 10.134 -0.664 1.00 1.78 N ATOM 693 CA LYS A 44 3.026 10.975 -1.385 1.00 2.09 C ATOM 694 C LYS A 44 4.441 10.492 -1.111 1.00 1.89 C ATOM 695 O LYS A 44 4.776 10.153 0.021 1.00 1.82 O ATOM 696 CB LYS A 44 2.831 12.466 -1.051 1.00 2.64 C ATOM 697 CG LYS A 44 2.093 13.222 -2.172 1.00 3.09 C ATOM 698 CD LYS A 44 0.570 12.979 -2.032 1.00 4.04 C ATOM 699 CE LYS A 44 -0.217 13.333 -3.304 1.00 3.97 C ATOM 700 NZ LYS A 44 -0.313 12.181 -4.223 1.00 4.33 N ATOM 0 H LYS A 44 1.985 10.337 0.331 1.00 1.78 H new ATOM 0 HA LYS A 44 2.841 10.887 -2.456 1.00 2.09 H new ATOM 0 HB2 LYS A 44 2.268 12.558 -0.122 1.00 2.64 H new ATOM 0 HB3 LYS A 44 3.803 12.929 -0.882 1.00 2.64 H new ATOM 0 HG2 LYS A 44 2.310 14.288 -2.112 1.00 3.09 H new ATOM 0 HG3 LYS A 44 2.440 12.880 -3.147 1.00 3.09 H new ATOM 0 HD2 LYS A 44 0.397 11.932 -1.784 1.00 4.04 H new ATOM 0 HD3 LYS A 44 0.189 13.571 -1.200 1.00 4.04 H new ATOM 0 HE2 LYS A 44 -1.218 13.666 -3.032 1.00 3.97 H new ATOM 0 HE3 LYS A 44 0.269 14.166 -3.813 1.00 3.97 H new ATOM 0 HZ1 LYS A 44 -1.172 12.270 -4.803 1.00 4.33 H new ATOM 0 HZ2 LYS A 44 0.522 12.160 -4.842 1.00 4.33 H new ATOM 0 HZ3 LYS A 44 -0.357 11.300 -3.672 1.00 4.33 H new ATOM 714 N SER A 45 5.256 10.441 -2.164 1.00 1.93 N ATOM 715 CA SER A 45 6.598 9.890 -2.102 1.00 1.71 C ATOM 716 C SER A 45 7.621 11.003 -1.896 1.00 1.53 C ATOM 717 O SER A 45 7.290 12.183 -2.004 1.00 1.92 O ATOM 718 CB SER A 45 6.876 9.123 -3.395 1.00 1.73 C ATOM 719 OG SER A 45 5.894 8.129 -3.618 1.00 2.09 O ATOM 0 H SER A 45 4.996 10.785 -3.088 1.00 1.93 H new ATOM 0 HA SER A 45 6.679 9.208 -1.256 1.00 1.71 H new ATOM 0 HB2 SER A 45 6.894 9.816 -4.236 1.00 1.73 H new ATOM 0 HB3 SER A 45 7.861 8.660 -3.342 1.00 1.73 H new ATOM 0 HG SER A 45 6.093 7.654 -4.452 1.00 2.09 H new ATOM 725 N SER A 46 8.873 10.626 -1.631 1.00 1.09 N ATOM 726 CA SER A 46 9.972 11.566 -1.508 1.00 1.00 C ATOM 727 C SER A 46 11.260 10.890 -1.972 1.00 0.84 C ATOM 728 O SER A 46 11.221 9.851 -2.640 1.00 0.82 O ATOM 729 CB SER A 46 10.078 12.051 -0.056 1.00 1.26 C ATOM 730 OG SER A 46 10.649 11.047 0.767 1.00 1.42 O ATOM 0 H SER A 46 9.147 9.653 -1.496 1.00 1.09 H new ATOM 0 HA SER A 46 9.797 12.439 -2.137 1.00 1.00 H new ATOM 0 HB2 SER A 46 10.687 12.954 -0.012 1.00 1.26 H new ATOM 0 HB3 SER A 46 9.089 12.315 0.318 1.00 1.26 H new ATOM 0 HG SER A 46 10.710 11.375 1.688 1.00 1.42 H new ATOM 736 N LEU A 47 12.402 11.491 -1.625 1.00 0.96 N ATOM 737 CA LEU A 47 13.688 10.971 -2.050 1.00 1.01 C ATOM 738 C LEU A 47 13.955 9.770 -1.165 1.00 0.91 C ATOM 739 O LEU A 47 14.338 8.703 -1.633 1.00 1.02 O ATOM 740 CB LEU A 47 14.738 12.083 -1.952 1.00 1.30 C ATOM 741 CG LEU A 47 16.196 11.615 -1.837 1.00 1.49 C ATOM 742 CD1 LEU A 47 16.588 10.950 -0.528 1.00 1.56 C ATOM 743 CD2 LEU A 47 16.548 10.735 -3.058 1.00 1.57 C ATOM 0 H LEU A 47 12.454 12.334 -1.053 1.00 0.96 H new ATOM 0 HA LEU A 47 13.716 10.648 -3.091 1.00 1.01 H new ATOM 0 HB2 LEU A 47 14.649 12.720 -2.832 1.00 1.30 H new ATOM 0 HB3 LEU A 47 14.505 12.702 -1.085 1.00 1.30 H new ATOM 0 HG LEU A 47 16.797 12.524 -1.833 1.00 1.49 H new ATOM 0 HD11 LEU A 47 17.639 10.664 -0.566 1.00 1.56 H new ATOM 0 HD12 LEU A 47 16.431 11.647 0.295 1.00 1.56 H new ATOM 0 HD13 LEU A 47 15.975 10.062 -0.373 1.00 1.56 H new ATOM 0 HD21 LEU A 47 17.583 10.401 -2.980 1.00 1.57 H new ATOM 0 HD22 LEU A 47 15.888 9.868 -3.084 1.00 1.57 H new ATOM 0 HD23 LEU A 47 16.422 11.315 -3.973 1.00 1.57 H new ATOM 755 N LEU A 48 13.611 9.932 0.110 1.00 0.92 N ATOM 756 CA LEU A 48 13.691 8.888 1.102 1.00 0.97 C ATOM 757 C LEU A 48 12.586 7.853 0.884 1.00 0.94 C ATOM 758 O LEU A 48 12.874 6.654 0.844 1.00 1.28 O ATOM 759 CB LEU A 48 13.593 9.519 2.494 1.00 1.14 C ATOM 760 CG LEU A 48 14.734 10.504 2.795 1.00 2.47 C ATOM 761 CD1 LEU A 48 14.464 11.203 4.129 1.00 2.75 C ATOM 762 CD2 LEU A 48 16.093 9.792 2.842 1.00 4.00 C ATOM 0 H LEU A 48 13.262 10.816 0.480 1.00 0.92 H new ATOM 0 HA LEU A 48 14.645 8.368 1.013 1.00 0.97 H new ATOM 0 HB2 LEU A 48 12.640 10.040 2.583 1.00 1.14 H new ATOM 0 HB3 LEU A 48 13.596 8.729 3.245 1.00 1.14 H new ATOM 0 HG LEU A 48 14.772 11.240 1.992 1.00 2.47 H new ATOM 0 HD11 LEU A 48 15.272 11.902 4.344 1.00 2.75 H new ATOM 0 HD12 LEU A 48 13.521 11.746 4.071 1.00 2.75 H new ATOM 0 HD13 LEU A 48 14.406 10.460 4.924 1.00 2.75 H new ATOM 0 HD21 LEU A 48 16.877 10.518 3.057 1.00 4.00 H new ATOM 0 HD22 LEU A 48 16.079 9.032 3.623 1.00 4.00 H new ATOM 0 HD23 LEU A 48 16.290 9.320 1.880 1.00 4.00 H new ATOM 774 N ILE A 49 11.338 8.287 0.719 1.00 0.73 N ATOM 775 CA ILE A 49 10.195 7.388 0.789 1.00 0.69 C ATOM 776 C ILE A 49 9.679 7.021 -0.596 1.00 0.70 C ATOM 777 O ILE A 49 9.680 7.861 -1.500 1.00 1.06 O ATOM 778 CB ILE A 49 9.103 8.032 1.645 1.00 0.96 C ATOM 779 CG1 ILE A 49 9.632 8.429 3.036 1.00 1.29 C ATOM 780 CG2 ILE A 49 7.896 7.094 1.764 1.00 0.89 C ATOM 781 CD1 ILE A 49 10.316 7.275 3.781 1.00 2.03 C ATOM 0 H ILE A 49 11.095 9.261 0.535 1.00 0.73 H new ATOM 0 HA ILE A 49 10.508 6.454 1.255 1.00 0.69 H new ATOM 0 HB ILE A 49 8.784 8.948 1.147 1.00 0.96 H new ATOM 0 HG12 ILE A 49 10.340 9.251 2.926 1.00 1.29 H new ATOM 0 HG13 ILE A 49 8.803 8.800 3.639 1.00 1.29 H new ATOM 0 HG21 ILE A 49 7.127 7.566 2.376 1.00 0.89 H new ATOM 0 HG22 ILE A 49 7.495 6.890 0.771 1.00 0.89 H new ATOM 0 HG23 ILE A 49 8.207 6.159 2.229 1.00 0.89 H new ATOM 0 HD11 ILE A 49 10.664 7.625 4.753 1.00 2.03 H new ATOM 0 HD12 ILE A 49 9.605 6.461 3.922 1.00 2.03 H new ATOM 0 HD13 ILE A 49 11.165 6.918 3.198 1.00 2.03 H new ATOM 793 N LYS A 50 9.207 5.775 -0.754 1.00 0.57 N ATOM 794 CA LYS A 50 8.641 5.324 -2.004 1.00 0.67 C ATOM 795 C LYS A 50 7.256 4.772 -1.714 1.00 0.58 C ATOM 796 O LYS A 50 7.038 4.101 -0.710 1.00 0.71 O ATOM 797 CB LYS A 50 9.570 4.286 -2.648 1.00 0.83 C ATOM 798 CG LYS A 50 8.807 3.386 -3.632 1.00 0.98 C ATOM 799 CD LYS A 50 9.760 2.614 -4.550 1.00 1.44 C ATOM 800 CE LYS A 50 10.250 1.364 -3.819 1.00 2.99 C ATOM 801 NZ LYS A 50 11.074 0.500 -4.686 1.00 3.80 N ATOM 0 H LYS A 50 9.213 5.069 -0.018 1.00 0.57 H new ATOM 0 HA LYS A 50 8.545 6.141 -2.719 1.00 0.67 H new ATOM 0 HB2 LYS A 50 10.380 4.795 -3.171 1.00 0.83 H new ATOM 0 HB3 LYS A 50 10.027 3.673 -1.871 1.00 0.83 H new ATOM 0 HG2 LYS A 50 8.188 2.682 -3.076 1.00 0.98 H new ATOM 0 HG3 LYS A 50 8.134 3.995 -4.236 1.00 0.98 H new ATOM 0 HD2 LYS A 50 9.251 2.335 -5.473 1.00 1.44 H new ATOM 0 HD3 LYS A 50 10.605 3.243 -4.830 1.00 1.44 H new ATOM 0 HE2 LYS A 50 10.831 1.660 -2.946 1.00 2.99 H new ATOM 0 HE3 LYS A 50 9.392 0.798 -3.454 1.00 2.99 H new ATOM 0 HZ1 LYS A 50 11.384 -0.335 -4.150 1.00 3.80 H new ATOM 0 HZ2 LYS A 50 10.513 0.195 -5.507 1.00 3.80 H new ATOM 0 HZ3 LYS A 50 11.907 1.030 -5.014 1.00 3.80 H new ATOM 815 N TYR A 51 6.335 5.024 -2.639 1.00 0.73 N ATOM 816 CA TYR A 51 5.058 4.352 -2.686 1.00 0.71 C ATOM 817 C TYR A 51 4.890 3.737 -4.065 1.00 0.72 C ATOM 818 O TYR A 51 5.503 4.191 -5.031 1.00 0.79 O ATOM 819 CB TYR A 51 3.960 5.370 -2.408 1.00 0.89 C ATOM 820 CG TYR A 51 3.889 5.777 -0.958 1.00 0.83 C ATOM 821 CD1 TYR A 51 4.675 6.830 -0.462 1.00 1.61 C ATOM 822 CD2 TYR A 51 3.053 5.061 -0.092 1.00 2.25 C ATOM 823 CE1 TYR A 51 4.572 7.204 0.888 1.00 1.69 C ATOM 824 CE2 TYR A 51 2.876 5.500 1.228 1.00 2.22 C ATOM 825 CZ TYR A 51 3.643 6.565 1.721 1.00 0.94 C ATOM 826 OH TYR A 51 3.453 6.992 3.000 1.00 1.06 O ATOM 0 H TYR A 51 6.464 5.710 -3.382 1.00 0.73 H new ATOM 0 HA TYR A 51 5.001 3.563 -1.936 1.00 0.71 H new ATOM 0 HB2 TYR A 51 4.129 6.256 -3.021 1.00 0.89 H new ATOM 0 HB3 TYR A 51 3.000 4.952 -2.710 1.00 0.89 H new ATOM 0 HD1 TYR A 51 5.357 7.351 -1.117 1.00 1.61 H new ATOM 0 HD2 TYR A 51 2.546 4.173 -0.440 1.00 2.25 H new ATOM 0 HE1 TYR A 51 5.207 7.983 1.284 1.00 1.69 H new ATOM 0 HE2 TYR A 51 2.149 5.018 1.865 1.00 2.22 H new ATOM 0 HH TYR A 51 3.971 6.430 3.613 1.00 1.06 H new ATOM 836 N MET A 52 4.048 2.708 -4.138 1.00 0.75 N ATOM 837 CA MET A 52 3.532 2.154 -5.374 1.00 0.93 C ATOM 838 C MET A 52 2.037 1.933 -5.173 1.00 1.04 C ATOM 839 O MET A 52 1.645 1.033 -4.432 1.00 1.70 O ATOM 840 CB MET A 52 4.252 0.847 -5.701 1.00 1.06 C ATOM 841 CG MET A 52 5.623 1.112 -6.321 1.00 1.72 C ATOM 842 SD MET A 52 6.466 -0.406 -6.819 1.00 2.83 S ATOM 843 CE MET A 52 7.807 0.284 -7.807 1.00 4.14 C ATOM 0 H MET A 52 3.699 2.227 -3.309 1.00 0.75 H new ATOM 0 HA MET A 52 3.699 2.828 -6.214 1.00 0.93 H new ATOM 0 HB2 MET A 52 4.369 0.256 -4.793 1.00 1.06 H new ATOM 0 HB3 MET A 52 3.646 0.257 -6.389 1.00 1.06 H new ATOM 0 HG2 MET A 52 5.506 1.760 -7.190 1.00 1.72 H new ATOM 0 HG3 MET A 52 6.244 1.650 -5.604 1.00 1.72 H new ATOM 0 HE1 MET A 52 8.428 -0.525 -8.193 1.00 4.14 H new ATOM 0 HE2 MET A 52 7.391 0.851 -8.639 1.00 4.14 H new ATOM 0 HE3 MET A 52 8.414 0.943 -7.186 1.00 4.14 H new ATOM 853 N CYS A 53 1.225 2.795 -5.788 1.00 0.55 N ATOM 854 CA CYS A 53 -0.230 2.749 -5.711 1.00 0.53 C ATOM 855 C CYS A 53 -0.754 1.844 -6.822 1.00 0.54 C ATOM 856 O CYS A 53 -0.066 1.612 -7.815 1.00 0.59 O ATOM 857 CB CYS A 53 -0.811 4.159 -5.902 1.00 0.52 C ATOM 858 SG CYS A 53 -0.054 5.419 -4.851 1.00 0.78 S ATOM 0 H CYS A 53 1.572 3.561 -6.366 1.00 0.55 H new ATOM 0 HA CYS A 53 -0.528 2.365 -4.735 1.00 0.53 H new ATOM 0 HB2 CYS A 53 -0.691 4.451 -6.945 1.00 0.52 H new ATOM 0 HB3 CYS A 53 -1.882 4.129 -5.701 1.00 0.52 H new ATOM 863 N CYS A 54 -1.987 1.369 -6.676 1.00 0.53 N ATOM 864 CA CYS A 54 -2.638 0.436 -7.587 1.00 0.55 C ATOM 865 C CYS A 54 -4.136 0.427 -7.256 1.00 0.57 C ATOM 866 O CYS A 54 -4.523 0.859 -6.170 1.00 0.49 O ATOM 867 CB CYS A 54 -1.946 -0.970 -7.561 1.00 0.56 C ATOM 868 SG CYS A 54 -1.622 -1.887 -6.009 1.00 0.54 S ATOM 0 H CYS A 54 -2.582 1.634 -5.891 1.00 0.53 H new ATOM 0 HA CYS A 54 -2.531 0.754 -8.624 1.00 0.55 H new ATOM 0 HB2 CYS A 54 -2.550 -1.625 -8.188 1.00 0.56 H new ATOM 0 HB3 CYS A 54 -0.983 -0.852 -8.058 1.00 0.56 H new ATOM 873 N ASN A 55 -4.917 -0.328 -8.038 1.00 0.59 N ATOM 874 CA ASN A 55 -6.306 -0.676 -7.711 1.00 0.53 C ATOM 875 C ASN A 55 -6.747 -2.026 -8.307 1.00 0.56 C ATOM 876 O ASN A 55 -7.435 -2.119 -9.327 1.00 0.60 O ATOM 877 CB ASN A 55 -7.222 0.431 -8.184 1.00 0.56 C ATOM 878 CG ASN A 55 -6.883 0.813 -9.621 1.00 0.60 C ATOM 879 OD1 ASN A 55 -5.815 1.594 -9.785 1.00 1.89 O flip ATOM 880 ND2 ASN A 55 -7.525 0.391 -10.572 1.00 1.85 N flip ATOM 0 H ASN A 55 -4.599 -0.719 -8.925 1.00 0.59 H new ATOM 0 HA ASN A 55 -6.369 -0.784 -6.628 1.00 0.53 H new ATOM 0 HB2 ASN A 55 -8.261 0.106 -8.121 1.00 0.56 H new ATOM 0 HB3 ASN A 55 -7.120 1.300 -7.535 1.00 0.56 H new ATOM 0 HD21 ASN A 55 -8.338 -0.205 -10.415 1.00 1.85 H new ATOM 0 HD22 ASN A 55 -7.248 0.635 -11.523 1.00 1.85 H new ATOM 887 N THR A 56 -6.397 -3.090 -7.554 1.00 0.54 N ATOM 888 CA THR A 56 -6.517 -4.509 -7.922 1.00 0.56 C ATOM 889 C THR A 56 -6.359 -5.500 -6.739 1.00 0.59 C ATOM 890 O THR A 56 -5.714 -5.193 -5.737 1.00 0.54 O ATOM 891 CB THR A 56 -5.481 -4.815 -9.019 1.00 0.58 C ATOM 892 OG1 THR A 56 -4.316 -4.033 -8.832 1.00 0.59 O ATOM 893 CG2 THR A 56 -6.022 -4.472 -10.405 1.00 0.67 C ATOM 0 H THR A 56 -6.001 -2.971 -6.621 1.00 0.54 H new ATOM 0 HA THR A 56 -7.536 -4.660 -8.279 1.00 0.56 H new ATOM 0 HB THR A 56 -5.258 -5.880 -8.950 1.00 0.58 H new ATOM 0 HG1 THR A 56 -4.166 -3.893 -7.874 1.00 0.59 H new ATOM 0 HG21 THR A 56 -5.267 -4.700 -11.157 1.00 0.67 H new ATOM 0 HG22 THR A 56 -6.918 -5.060 -10.602 1.00 0.67 H new ATOM 0 HG23 THR A 56 -6.268 -3.411 -10.447 1.00 0.67 H new ATOM 901 N ASN A 57 -6.963 -6.699 -6.858 1.00 0.70 N ATOM 902 CA ASN A 57 -7.016 -7.724 -5.808 1.00 0.78 C ATOM 903 C ASN A 57 -5.614 -8.209 -5.453 1.00 0.79 C ATOM 904 O ASN A 57 -4.995 -8.901 -6.257 1.00 0.84 O ATOM 905 CB ASN A 57 -7.859 -8.935 -6.256 1.00 0.91 C ATOM 906 CG ASN A 57 -8.045 -9.958 -5.128 1.00 2.22 C ATOM 907 OD1 ASN A 57 -8.109 -9.602 -3.956 1.00 3.13 O ATOM 908 ND2 ASN A 57 -8.155 -11.243 -5.459 1.00 3.31 N ATOM 0 H ASN A 57 -7.440 -6.985 -7.713 1.00 0.70 H new ATOM 0 HA ASN A 57 -7.478 -7.266 -4.934 1.00 0.78 H new ATOM 0 HB2 ASN A 57 -8.835 -8.590 -6.597 1.00 0.91 H new ATOM 0 HB3 ASN A 57 -7.377 -9.417 -7.106 1.00 0.91 H new ATOM 0 HD21 ASN A 57 -8.295 -11.946 -4.734 1.00 3.31 H new ATOM 0 HD22 ASN A 57 -8.100 -11.524 -6.438 1.00 3.31 H new ATOM 915 N LYS A 58 -5.126 -7.873 -4.256 1.00 0.80 N ATOM 916 CA LYS A 58 -3.814 -8.311 -3.790 1.00 0.87 C ATOM 917 C LYS A 58 -2.706 -7.922 -4.779 1.00 0.85 C ATOM 918 O LYS A 58 -1.811 -8.711 -5.067 1.00 0.93 O ATOM 919 CB LYS A 58 -3.821 -9.818 -3.487 1.00 0.97 C ATOM 920 CG LYS A 58 -4.820 -10.157 -2.373 1.00 1.08 C ATOM 921 CD LYS A 58 -4.937 -11.673 -2.170 1.00 1.25 C ATOM 922 CE LYS A 58 -3.644 -12.265 -1.583 1.00 2.44 C ATOM 923 NZ LYS A 58 -3.813 -13.667 -1.157 1.00 2.72 N ATOM 0 H LYS A 58 -5.630 -7.291 -3.587 1.00 0.80 H new ATOM 0 HA LYS A 58 -3.593 -7.792 -2.858 1.00 0.87 H new ATOM 0 HB2 LYS A 58 -4.078 -10.372 -4.390 1.00 0.97 H new ATOM 0 HB3 LYS A 58 -2.821 -10.137 -3.192 1.00 0.97 H new ATOM 0 HG2 LYS A 58 -4.503 -9.687 -1.442 1.00 1.08 H new ATOM 0 HG3 LYS A 58 -5.798 -9.745 -2.621 1.00 1.08 H new ATOM 0 HD2 LYS A 58 -5.772 -11.888 -1.504 1.00 1.25 H new ATOM 0 HD3 LYS A 58 -5.158 -12.153 -3.123 1.00 1.25 H new ATOM 0 HE2 LYS A 58 -2.850 -12.207 -2.327 1.00 2.44 H new ATOM 0 HE3 LYS A 58 -3.326 -11.664 -0.731 1.00 2.44 H new ATOM 0 HZ1 LYS A 58 -2.916 -14.022 -0.769 1.00 2.72 H new ATOM 0 HZ2 LYS A 58 -4.552 -13.721 -0.427 1.00 2.72 H new ATOM 0 HZ3 LYS A 58 -4.090 -14.247 -1.974 1.00 2.72 H new ATOM 937 N CYS A 59 -2.729 -6.665 -5.231 1.00 0.80 N ATOM 938 CA CYS A 59 -1.607 -6.034 -5.933 1.00 0.81 C ATOM 939 C CYS A 59 -0.569 -5.491 -4.946 1.00 0.84 C ATOM 940 O CYS A 59 0.491 -4.995 -5.342 1.00 1.44 O ATOM 941 CB CYS A 59 -2.139 -4.904 -6.822 1.00 0.90 C ATOM 942 SG CYS A 59 -2.945 -3.507 -5.974 1.00 1.50 S ATOM 0 H CYS A 59 -3.535 -6.050 -5.119 1.00 0.80 H new ATOM 0 HA CYS A 59 -1.113 -6.785 -6.550 1.00 0.81 H new ATOM 0 HB2 CYS A 59 -1.308 -4.512 -7.409 1.00 0.90 H new ATOM 0 HB3 CYS A 59 -2.852 -5.332 -7.526 1.00 0.90 H new ATOM 947 N ASN A 60 -0.892 -5.536 -3.653 1.00 0.77 N ATOM 948 CA ASN A 60 -0.244 -4.714 -2.659 1.00 0.81 C ATOM 949 C ASN A 60 0.865 -5.473 -1.951 1.00 1.52 C ATOM 950 O ASN A 60 0.559 -6.438 -1.251 1.00 2.25 O ATOM 951 CB ASN A 60 -1.290 -4.231 -1.656 1.00 1.33 C ATOM 952 CG ASN A 60 -0.822 -2.983 -0.938 1.00 1.18 C ATOM 953 OD1 ASN A 60 -0.083 -2.186 -1.506 1.00 2.55 O ATOM 954 ND2 ASN A 60 -1.273 -2.766 0.291 1.00 1.05 N ATOM 0 H ASN A 60 -1.614 -6.149 -3.275 1.00 0.77 H new ATOM 0 HA ASN A 60 0.215 -3.858 -3.153 1.00 0.81 H new ATOM 0 HB2 ASN A 60 -2.227 -4.027 -2.174 1.00 1.33 H new ATOM 0 HB3 ASN A 60 -1.492 -5.018 -0.929 1.00 1.33 H new ATOM 0 HD21 ASN A 60 -1.006 -1.917 0.790 1.00 1.05 H new ATOM 0 HD22 ASN A 60 -1.887 -3.448 0.737 1.00 1.05 H new TER 961 ASN A 60