USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 SER OG : rot 15:sc= 1.99 USER MOD Set 1.2: A 50 LYS NZ :NH3+ -173:sc= 1.24 (180deg=0) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.8 K(o=1.9,f=-12!) USER MOD Set 2.2: A 12 LYS NZ :NH3+ -145:sc= 1.1 (180deg=-0.0056) USER MOD Set 3.1: A 4 ASN : amide:sc= 0.996 K(o=2.2,f=-11!) USER MOD Set 3.2: A 58 LYS NZ :NH3+ 159:sc= 1.19 (180deg=-0.0637) USER MOD Single : A 1 LEU N :NH3+ 132:sc= 0.108 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 1.31 (180deg=1.3) USER MOD Single : A 19 ASN : amide:sc= 0.0924 K(o=0.092,f=-5.9!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 151:sc= 0 (180deg=-0.467) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot -30:sc= 1.77 USER MOD Single : A 51 TYR OH : rot 49:sc= 0.763 USER MOD Single : A 52 MET CE :methyl -171:sc= 0 (180deg=-0.0959) USER MOD Single : A 55 ASN : amide:sc= -1.02 K(o=-1,f=-5.2!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.573 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 ASN : amide:sc= -0.174 K(o=-0.17,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.030 -3.773 -2.889 1.00 0.93 N ATOM 2 CA LEU A 1 -11.578 -3.980 -3.028 1.00 0.74 C ATOM 3 C LEU A 1 -11.060 -4.574 -1.723 1.00 0.68 C ATOM 4 O LEU A 1 -11.582 -4.224 -0.664 1.00 0.75 O ATOM 5 CB LEU A 1 -10.877 -2.652 -3.344 1.00 0.64 C ATOM 6 CG LEU A 1 -9.339 -2.717 -3.360 1.00 0.51 C ATOM 7 CD1 LEU A 1 -8.817 -3.509 -4.564 1.00 0.56 C ATOM 8 CD2 LEU A 1 -8.806 -1.282 -3.431 1.00 0.52 C ATOM 0 H1 LEU A 1 -13.276 -2.815 -3.209 1.00 0.93 H new ATOM 0 H2 LEU A 1 -13.537 -4.472 -3.468 1.00 0.93 H new ATOM 0 H3 LEU A 1 -13.303 -3.886 -1.892 1.00 0.93 H new ATOM 0 HA LEU A 1 -11.369 -4.662 -3.852 1.00 0.74 H new ATOM 0 HB2 LEU A 1 -11.221 -2.299 -4.316 1.00 0.64 H new ATOM 0 HB3 LEU A 1 -11.187 -1.910 -2.608 1.00 0.64 H new ATOM 0 HG LEU A 1 -8.998 -3.224 -2.458 1.00 0.51 H new ATOM 0 HD11 LEU A 1 -7.728 -3.532 -4.540 1.00 0.56 H new ATOM 0 HD12 LEU A 1 -9.203 -4.528 -4.524 1.00 0.56 H new ATOM 0 HD13 LEU A 1 -9.149 -3.031 -5.486 1.00 0.56 H new ATOM 0 HD21 LEU A 1 -7.716 -1.299 -3.444 1.00 0.52 H new ATOM 0 HD22 LEU A 1 -9.172 -0.802 -4.339 1.00 0.52 H new ATOM 0 HD23 LEU A 1 -9.150 -0.723 -2.561 1.00 0.52 H new ATOM 20 N LYS A 2 -10.073 -5.467 -1.805 1.00 0.63 N ATOM 21 CA LYS A 2 -9.422 -6.057 -0.651 1.00 0.61 C ATOM 22 C LYS A 2 -7.956 -6.293 -0.997 1.00 0.68 C ATOM 23 O LYS A 2 -7.643 -6.581 -2.156 1.00 0.80 O ATOM 24 CB LYS A 2 -10.121 -7.367 -0.252 1.00 0.85 C ATOM 25 CG LYS A 2 -10.296 -8.325 -1.439 1.00 1.21 C ATOM 26 CD LYS A 2 -10.805 -9.688 -0.956 1.00 1.18 C ATOM 27 CE LYS A 2 -11.160 -10.610 -2.133 1.00 2.17 C ATOM 28 NZ LYS A 2 -12.497 -10.322 -2.694 1.00 3.11 N ATOM 0 H LYS A 2 -9.702 -5.802 -2.694 1.00 0.63 H new ATOM 0 HA LYS A 2 -9.487 -5.384 0.204 1.00 0.61 H new ATOM 0 HB2 LYS A 2 -9.541 -7.862 0.528 1.00 0.85 H new ATOM 0 HB3 LYS A 2 -11.098 -7.139 0.174 1.00 0.85 H new ATOM 0 HG2 LYS A 2 -10.999 -7.901 -2.156 1.00 1.21 H new ATOM 0 HG3 LYS A 2 -9.346 -8.448 -1.958 1.00 1.21 H new ATOM 0 HD2 LYS A 2 -10.043 -10.163 -0.338 1.00 1.18 H new ATOM 0 HD3 LYS A 2 -11.683 -9.546 -0.326 1.00 1.18 H new ATOM 0 HE2 LYS A 2 -10.410 -10.500 -2.916 1.00 2.17 H new ATOM 0 HE3 LYS A 2 -11.125 -11.648 -1.801 1.00 2.17 H new ATOM 0 HZ1 LYS A 2 -12.689 -10.970 -3.484 1.00 3.11 H new ATOM 0 HZ2 LYS A 2 -13.218 -10.452 -1.956 1.00 3.11 H new ATOM 0 HZ3 LYS A 2 -12.526 -9.340 -3.037 1.00 3.11 H new ATOM 42 N CYS A 3 -7.084 -6.169 0.002 1.00 0.77 N ATOM 43 CA CYS A 3 -5.639 -6.225 -0.156 1.00 0.94 C ATOM 44 C CYS A 3 -5.047 -6.776 1.130 1.00 0.79 C ATOM 45 O CYS A 3 -5.711 -6.767 2.170 1.00 0.76 O ATOM 46 CB CYS A 3 -5.094 -4.830 -0.479 1.00 1.10 C ATOM 47 SG CYS A 3 -5.308 -4.347 -2.207 1.00 1.93 S ATOM 0 H CYS A 3 -7.375 -6.023 0.969 1.00 0.77 H new ATOM 0 HA CYS A 3 -5.363 -6.878 -0.984 1.00 0.94 H new ATOM 0 HB2 CYS A 3 -5.592 -4.099 0.158 1.00 1.10 H new ATOM 0 HB3 CYS A 3 -4.033 -4.798 -0.231 1.00 1.10 H new ATOM 52 N ASN A 4 -3.811 -7.260 1.053 1.00 0.97 N ATOM 53 CA ASN A 4 -3.105 -7.882 2.158 1.00 0.98 C ATOM 54 C ASN A 4 -2.586 -6.799 3.089 1.00 0.80 C ATOM 55 O ASN A 4 -2.467 -5.635 2.686 1.00 0.86 O ATOM 56 CB ASN A 4 -1.929 -8.720 1.648 1.00 1.27 C ATOM 57 CG ASN A 4 -2.301 -9.621 0.473 1.00 1.35 C ATOM 58 OD1 ASN A 4 -3.261 -10.391 0.547 1.00 1.77 O ATOM 59 ND2 ASN A 4 -1.573 -9.528 -0.630 1.00 1.33 N ATOM 0 H ASN A 4 -3.261 -7.227 0.194 1.00 0.97 H new ATOM 0 HA ASN A 4 -3.793 -8.538 2.690 1.00 0.98 H new ATOM 0 HB2 ASN A 4 -1.120 -8.054 1.346 1.00 1.27 H new ATOM 0 HB3 ASN A 4 -1.548 -9.335 2.463 1.00 1.27 H new ATOM 0 HD21 ASN A 4 -1.802 -10.101 -1.442 1.00 1.33 H new ATOM 0 HD22 ASN A 4 -0.783 -8.883 -0.667 1.00 1.33 H new ATOM 66 N GLN A 5 -2.296 -7.174 4.337 1.00 0.95 N ATOM 67 CA GLN A 5 -1.560 -6.349 5.275 1.00 1.03 C ATOM 68 C GLN A 5 -0.178 -6.940 5.508 1.00 1.17 C ATOM 69 O GLN A 5 -0.006 -8.155 5.557 1.00 1.86 O ATOM 70 CB GLN A 5 -2.306 -6.225 6.596 1.00 1.59 C ATOM 71 CG GLN A 5 -3.775 -5.831 6.405 1.00 2.23 C ATOM 72 CD GLN A 5 -4.555 -6.072 7.682 1.00 3.64 C ATOM 73 OE1 GLN A 5 -5.469 -6.892 7.724 1.00 4.62 O ATOM 74 NE2 GLN A 5 -4.223 -5.332 8.736 1.00 4.69 N ATOM 0 H GLN A 5 -2.574 -8.076 4.723 1.00 0.95 H new ATOM 0 HA GLN A 5 -1.458 -5.351 4.849 1.00 1.03 H new ATOM 0 HB2 GLN A 5 -2.254 -7.174 7.130 1.00 1.59 H new ATOM 0 HB3 GLN A 5 -1.812 -5.481 7.220 1.00 1.59 H new ATOM 0 HG2 GLN A 5 -3.843 -4.781 6.122 1.00 2.23 H new ATOM 0 HG3 GLN A 5 -4.211 -6.409 5.590 1.00 2.23 H new ATOM 0 HE21 GLN A 5 -3.459 -4.660 8.667 1.00 4.69 H new ATOM 0 HE22 GLN A 5 -4.733 -5.436 9.613 1.00 4.69 H new ATOM 83 N LEU A 6 0.794 -6.044 5.658 1.00 1.12 N ATOM 84 CA LEU A 6 2.209 -6.341 5.486 1.00 1.40 C ATOM 85 C LEU A 6 2.460 -7.210 4.242 1.00 1.82 C ATOM 86 O LEU A 6 1.729 -7.110 3.259 1.00 2.33 O ATOM 87 CB LEU A 6 2.784 -6.915 6.788 1.00 2.11 C ATOM 88 CG LEU A 6 2.427 -6.057 8.012 1.00 2.06 C ATOM 89 CD1 LEU A 6 3.038 -6.706 9.256 1.00 2.94 C ATOM 90 CD2 LEU A 6 2.933 -4.617 7.858 1.00 1.87 C ATOM 0 H LEU A 6 0.614 -5.072 5.908 1.00 1.12 H new ATOM 0 HA LEU A 6 2.754 -5.418 5.288 1.00 1.40 H new ATOM 0 HB2 LEU A 6 2.406 -7.927 6.934 1.00 2.11 H new ATOM 0 HB3 LEU A 6 3.868 -6.988 6.702 1.00 2.11 H new ATOM 0 HG LEU A 6 1.342 -6.008 8.107 1.00 2.06 H new ATOM 0 HD11 LEU A 6 2.794 -6.109 10.135 1.00 2.94 H new ATOM 0 HD12 LEU A 6 2.635 -7.712 9.377 1.00 2.94 H new ATOM 0 HD13 LEU A 6 4.121 -6.760 9.143 1.00 2.94 H new ATOM 0 HD21 LEU A 6 2.662 -4.040 8.742 1.00 1.87 H new ATOM 0 HD22 LEU A 6 4.017 -4.622 7.746 1.00 1.87 H new ATOM 0 HD23 LEU A 6 2.479 -4.164 6.976 1.00 1.87 H new ATOM 102 N ILE A 7 3.519 -8.023 4.267 1.00 2.34 N ATOM 103 CA ILE A 7 3.911 -8.887 3.160 1.00 3.22 C ATOM 104 C ILE A 7 2.949 -10.064 2.933 1.00 3.41 C ATOM 105 O ILE A 7 2.501 -10.284 1.809 1.00 3.82 O ATOM 106 CB ILE A 7 5.407 -9.277 3.271 1.00 3.95 C ATOM 107 CG1 ILE A 7 6.303 -8.147 2.736 1.00 4.57 C ATOM 108 CG2 ILE A 7 5.720 -10.600 2.554 1.00 5.00 C ATOM 109 CD1 ILE A 7 7.694 -8.191 3.380 1.00 4.36 C ATOM 0 H ILE A 7 4.137 -8.098 5.075 1.00 2.34 H new ATOM 0 HA ILE A 7 3.816 -8.314 2.238 1.00 3.22 H new ATOM 0 HB ILE A 7 5.621 -9.427 4.329 1.00 3.95 H new ATOM 0 HG12 ILE A 7 6.397 -8.236 1.654 1.00 4.57 H new ATOM 0 HG13 ILE A 7 5.836 -7.183 2.937 1.00 4.57 H new ATOM 0 HG21 ILE A 7 6.780 -10.830 2.661 1.00 5.00 H new ATOM 0 HG22 ILE A 7 5.129 -11.402 2.996 1.00 5.00 H new ATOM 0 HG23 ILE A 7 5.473 -10.508 1.496 1.00 5.00 H new ATOM 0 HD11 ILE A 7 8.305 -7.381 2.982 1.00 4.36 H new ATOM 0 HD12 ILE A 7 7.599 -8.077 4.460 1.00 4.36 H new ATOM 0 HD13 ILE A 7 8.169 -9.146 3.156 1.00 4.36 H new ATOM 121 N PRO A 8 2.686 -10.867 3.967 1.00 3.35 N ATOM 122 CA PRO A 8 1.935 -12.096 3.854 1.00 3.64 C ATOM 123 C PRO A 8 0.438 -11.811 3.686 1.00 2.92 C ATOM 124 O PRO A 8 -0.030 -10.713 3.987 1.00 2.31 O ATOM 125 CB PRO A 8 2.243 -12.890 5.127 1.00 4.07 C ATOM 126 CG PRO A 8 2.807 -11.874 6.121 1.00 3.86 C ATOM 127 CD PRO A 8 3.150 -10.635 5.306 1.00 3.31 C ATOM 0 HA PRO A 8 2.217 -12.668 2.970 1.00 3.64 H new ATOM 0 HB2 PRO A 8 1.344 -13.365 5.520 1.00 4.07 H new ATOM 0 HB3 PRO A 8 2.962 -13.685 4.929 1.00 4.07 H new ATOM 0 HG2 PRO A 8 2.078 -11.641 6.897 1.00 3.86 H new ATOM 0 HG3 PRO A 8 3.691 -12.268 6.622 1.00 3.86 H new ATOM 0 HD2 PRO A 8 2.674 -9.751 5.731 1.00 3.31 H new ATOM 0 HD3 PRO A 8 4.225 -10.454 5.315 1.00 3.31 H new ATOM 135 N PRO A 9 -0.337 -12.795 3.209 1.00 3.08 N ATOM 136 CA PRO A 9 -1.750 -12.624 2.932 1.00 2.58 C ATOM 137 C PRO A 9 -2.592 -12.589 4.214 1.00 2.05 C ATOM 138 O PRO A 9 -3.382 -13.494 4.476 1.00 2.46 O ATOM 139 CB PRO A 9 -2.127 -13.754 1.969 1.00 3.18 C ATOM 140 CG PRO A 9 -1.044 -14.820 2.146 1.00 3.91 C ATOM 141 CD PRO A 9 0.137 -14.108 2.803 1.00 3.95 C ATOM 0 HA PRO A 9 -1.958 -11.659 2.471 1.00 2.58 H new ATOM 0 HB2 PRO A 9 -3.114 -14.155 2.201 1.00 3.18 H new ATOM 0 HB3 PRO A 9 -2.162 -13.397 0.940 1.00 3.18 H new ATOM 0 HG2 PRO A 9 -1.401 -15.641 2.768 1.00 3.91 H new ATOM 0 HG3 PRO A 9 -0.757 -15.249 1.186 1.00 3.91 H new ATOM 0 HD2 PRO A 9 0.498 -14.672 3.663 1.00 3.95 H new ATOM 0 HD3 PRO A 9 0.971 -14.020 2.107 1.00 3.95 H new ATOM 149 N PHE A 10 -2.481 -11.498 4.972 1.00 1.78 N ATOM 150 CA PHE A 10 -3.387 -11.164 6.063 1.00 1.55 C ATOM 151 C PHE A 10 -4.264 -10.035 5.563 1.00 1.23 C ATOM 152 O PHE A 10 -3.891 -8.873 5.672 1.00 2.48 O ATOM 153 CB PHE A 10 -2.583 -10.750 7.298 1.00 2.10 C ATOM 154 CG PHE A 10 -1.550 -11.766 7.740 1.00 2.73 C ATOM 155 CD1 PHE A 10 -1.817 -13.146 7.634 1.00 3.87 C ATOM 156 CD2 PHE A 10 -0.350 -11.333 8.329 1.00 3.44 C ATOM 157 CE1 PHE A 10 -0.859 -14.085 8.042 1.00 4.95 C ATOM 158 CE2 PHE A 10 0.577 -12.276 8.805 1.00 4.23 C ATOM 159 CZ PHE A 10 0.344 -13.649 8.619 1.00 4.80 C ATOM 0 H PHE A 10 -1.741 -10.809 4.839 1.00 1.78 H new ATOM 0 HA PHE A 10 -4.001 -12.015 6.357 1.00 1.55 H new ATOM 0 HB2 PHE A 10 -2.080 -9.806 7.090 1.00 2.10 H new ATOM 0 HB3 PHE A 10 -3.273 -10.569 8.122 1.00 2.10 H new ATOM 0 HD1 PHE A 10 -2.764 -13.482 7.237 1.00 3.87 H new ATOM 0 HD2 PHE A 10 -0.140 -10.277 8.416 1.00 3.44 H new ATOM 0 HE1 PHE A 10 -1.046 -15.141 7.913 1.00 4.95 H new ATOM 0 HE2 PHE A 10 1.470 -11.945 9.315 1.00 4.23 H new ATOM 0 HZ PHE A 10 1.091 -14.369 8.920 1.00 4.80 H new ATOM 169 N TRP A 11 -5.381 -10.376 4.929 1.00 0.99 N ATOM 170 CA TRP A 11 -6.129 -9.450 4.103 1.00 0.95 C ATOM 171 C TRP A 11 -7.463 -9.114 4.755 1.00 1.39 C ATOM 172 O TRP A 11 -7.979 -9.883 5.564 1.00 1.98 O ATOM 173 CB TRP A 11 -6.309 -10.079 2.716 1.00 0.87 C ATOM 174 CG TRP A 11 -7.095 -11.354 2.682 1.00 1.03 C ATOM 175 CD1 TRP A 11 -6.603 -12.605 2.846 1.00 1.21 C ATOM 176 CD2 TRP A 11 -8.539 -11.509 2.543 1.00 1.19 C ATOM 177 NE1 TRP A 11 -7.633 -13.518 2.771 1.00 1.45 N ATOM 178 CE2 TRP A 11 -8.855 -12.899 2.599 1.00 1.47 C ATOM 179 CE3 TRP A 11 -9.614 -10.611 2.385 1.00 1.25 C ATOM 180 CZ2 TRP A 11 -10.171 -13.372 2.495 1.00 1.77 C ATOM 181 CZ3 TRP A 11 -10.940 -11.072 2.296 1.00 1.55 C ATOM 182 CH2 TRP A 11 -11.219 -12.450 2.342 1.00 1.80 C ATOM 0 H TRP A 11 -5.791 -11.309 4.977 1.00 0.99 H new ATOM 0 HA TRP A 11 -5.587 -8.510 3.996 1.00 0.95 H new ATOM 0 HB2 TRP A 11 -6.800 -9.353 2.068 1.00 0.87 H new ATOM 0 HB3 TRP A 11 -5.323 -10.269 2.292 1.00 0.87 H new ATOM 0 HD1 TRP A 11 -5.564 -12.850 3.010 1.00 1.21 H new ATOM 0 HE1 TRP A 11 -7.508 -14.528 2.835 1.00 1.45 H new ATOM 0 HE3 TRP A 11 -9.416 -9.551 2.331 1.00 1.25 H new ATOM 0 HZ2 TRP A 11 -10.376 -14.432 2.532 1.00 1.77 H new ATOM 0 HZ3 TRP A 11 -11.749 -10.364 2.192 1.00 1.55 H new ATOM 0 HH2 TRP A 11 -12.238 -12.798 2.260 1.00 1.80 H new ATOM 192 N LYS A 12 -8.038 -7.969 4.383 1.00 1.33 N ATOM 193 CA LYS A 12 -9.415 -7.641 4.696 1.00 1.76 C ATOM 194 C LYS A 12 -9.931 -6.665 3.640 1.00 1.27 C ATOM 195 O LYS A 12 -9.167 -6.215 2.783 1.00 1.11 O ATOM 196 CB LYS A 12 -9.550 -7.120 6.136 1.00 2.68 C ATOM 197 CG LYS A 12 -8.808 -5.796 6.365 1.00 2.08 C ATOM 198 CD LYS A 12 -9.128 -5.215 7.752 1.00 2.89 C ATOM 199 CE LYS A 12 -8.028 -5.469 8.789 1.00 3.71 C ATOM 200 NZ LYS A 12 -7.739 -6.905 8.977 1.00 4.81 N ATOM 0 H LYS A 12 -7.552 -7.245 3.854 1.00 1.33 H new ATOM 0 HA LYS A 12 -10.038 -8.534 4.661 1.00 1.76 H new ATOM 0 HB2 LYS A 12 -10.606 -6.984 6.370 1.00 2.68 H new ATOM 0 HB3 LYS A 12 -9.165 -7.871 6.826 1.00 2.68 H new ATOM 0 HG2 LYS A 12 -7.734 -5.957 6.274 1.00 2.08 H new ATOM 0 HG3 LYS A 12 -9.090 -5.080 5.593 1.00 2.08 H new ATOM 0 HD2 LYS A 12 -9.288 -4.141 7.659 1.00 2.89 H new ATOM 0 HD3 LYS A 12 -10.062 -5.647 8.111 1.00 2.89 H new ATOM 0 HE2 LYS A 12 -7.117 -4.957 8.478 1.00 3.71 H new ATOM 0 HE3 LYS A 12 -8.327 -5.035 9.743 1.00 3.71 H new ATOM 0 HZ1 LYS A 12 -7.500 -7.084 9.973 1.00 4.81 H new ATOM 0 HZ2 LYS A 12 -8.576 -7.465 8.716 1.00 4.81 H new ATOM 0 HZ3 LYS A 12 -6.937 -7.179 8.375 1.00 4.81 H new ATOM 214 N THR A 13 -11.226 -6.359 3.702 1.00 1.15 N ATOM 215 CA THR A 13 -11.898 -5.509 2.733 1.00 0.86 C ATOM 216 C THR A 13 -11.691 -4.038 3.091 1.00 0.80 C ATOM 217 O THR A 13 -11.728 -3.681 4.267 1.00 1.05 O ATOM 218 CB THR A 13 -13.377 -5.912 2.669 1.00 1.06 C ATOM 219 OG1 THR A 13 -13.450 -7.283 2.329 1.00 1.32 O ATOM 220 CG2 THR A 13 -14.146 -5.123 1.609 1.00 0.99 C ATOM 0 H THR A 13 -11.842 -6.702 4.439 1.00 1.15 H new ATOM 0 HA THR A 13 -11.474 -5.643 1.738 1.00 0.86 H new ATOM 0 HB THR A 13 -13.823 -5.704 3.641 1.00 1.06 H new ATOM 0 HG1 THR A 13 -14.389 -7.560 2.285 1.00 1.32 H new ATOM 0 HG21 THR A 13 -15.188 -5.443 1.601 1.00 0.99 H new ATOM 0 HG22 THR A 13 -14.095 -4.059 1.840 1.00 0.99 H new ATOM 0 HG23 THR A 13 -13.704 -5.303 0.629 1.00 0.99 H new ATOM 228 N CYS A 14 -11.450 -3.194 2.081 1.00 0.61 N ATOM 229 CA CYS A 14 -11.216 -1.766 2.280 1.00 0.66 C ATOM 230 C CYS A 14 -12.523 -0.993 2.092 1.00 0.59 C ATOM 231 O CYS A 14 -13.313 -1.362 1.221 1.00 0.76 O ATOM 232 CB CYS A 14 -10.093 -1.273 1.368 1.00 0.98 C ATOM 233 SG CYS A 14 -8.514 -2.014 1.845 1.00 1.77 S ATOM 0 H CYS A 14 -11.412 -3.485 1.104 1.00 0.61 H new ATOM 0 HA CYS A 14 -10.882 -1.587 3.302 1.00 0.66 H new ATOM 0 HB2 CYS A 14 -10.321 -1.525 0.332 1.00 0.98 H new ATOM 0 HB3 CYS A 14 -10.023 -0.187 1.423 1.00 0.98 H new ATOM 238 N PRO A 15 -12.791 0.038 2.913 1.00 0.71 N ATOM 239 CA PRO A 15 -14.086 0.697 2.931 1.00 0.96 C ATOM 240 C PRO A 15 -14.300 1.524 1.664 1.00 0.94 C ATOM 241 O PRO A 15 -13.347 1.923 0.996 1.00 0.80 O ATOM 242 CB PRO A 15 -14.122 1.541 4.206 1.00 1.22 C ATOM 243 CG PRO A 15 -12.661 1.716 4.625 1.00 1.11 C ATOM 244 CD PRO A 15 -11.880 0.629 3.882 1.00 0.82 C ATOM 0 HA PRO A 15 -14.905 -0.023 2.940 1.00 0.96 H new ATOM 0 HB2 PRO A 15 -14.596 2.506 4.024 1.00 1.22 H new ATOM 0 HB3 PRO A 15 -14.697 1.045 4.988 1.00 1.22 H new ATOM 0 HG2 PRO A 15 -12.295 2.709 4.362 1.00 1.11 H new ATOM 0 HG3 PRO A 15 -12.548 1.610 5.704 1.00 1.11 H new ATOM 0 HD2 PRO A 15 -11.008 1.053 3.383 1.00 0.82 H new ATOM 0 HD3 PRO A 15 -11.513 -0.126 4.577 1.00 0.82 H new ATOM 252 N LYS A 16 -15.563 1.744 1.298 1.00 1.22 N ATOM 253 CA LYS A 16 -15.896 2.338 0.016 1.00 1.43 C ATOM 254 C LYS A 16 -15.413 3.786 -0.048 1.00 1.51 C ATOM 255 O LYS A 16 -15.583 4.542 0.905 1.00 1.68 O ATOM 256 CB LYS A 16 -17.399 2.211 -0.241 1.00 1.82 C ATOM 257 CG LYS A 16 -17.760 2.619 -1.678 1.00 2.15 C ATOM 258 CD LYS A 16 -19.265 2.448 -1.932 1.00 2.69 C ATOM 259 CE LYS A 16 -20.082 3.644 -1.422 1.00 2.76 C ATOM 260 NZ LYS A 16 -20.020 4.797 -2.346 1.00 3.34 N ATOM 0 H LYS A 16 -16.371 1.517 1.878 1.00 1.22 H new ATOM 0 HA LYS A 16 -15.380 1.800 -0.779 1.00 1.43 H new ATOM 0 HB2 LYS A 16 -17.714 1.183 -0.063 1.00 1.82 H new ATOM 0 HB3 LYS A 16 -17.944 2.838 0.464 1.00 1.82 H new ATOM 0 HG2 LYS A 16 -17.473 3.657 -1.849 1.00 2.15 H new ATOM 0 HG3 LYS A 16 -17.196 2.012 -2.386 1.00 2.15 H new ATOM 0 HD2 LYS A 16 -19.439 2.321 -3.001 1.00 2.69 H new ATOM 0 HD3 LYS A 16 -19.613 1.538 -1.443 1.00 2.69 H new ATOM 0 HE2 LYS A 16 -21.121 3.342 -1.289 1.00 2.76 H new ATOM 0 HE3 LYS A 16 -19.710 3.945 -0.443 1.00 2.76 H new ATOM 0 HZ1 LYS A 16 -20.585 5.581 -1.962 1.00 3.34 H new ATOM 0 HZ2 LYS A 16 -19.032 5.103 -2.453 1.00 3.34 H new ATOM 0 HZ3 LYS A 16 -20.399 4.519 -3.274 1.00 3.34 H new ATOM 274 N GLY A 17 -14.800 4.160 -1.171 1.00 1.54 N ATOM 275 CA GLY A 17 -14.145 5.431 -1.367 1.00 1.67 C ATOM 276 C GLY A 17 -12.655 5.287 -1.081 1.00 1.28 C ATOM 277 O GLY A 17 -11.822 5.728 -1.871 1.00 1.92 O ATOM 0 H GLY A 17 -14.750 3.557 -1.992 1.00 1.54 H new ATOM 0 HA2 GLY A 17 -14.298 5.777 -2.389 1.00 1.67 H new ATOM 0 HA3 GLY A 17 -14.581 6.182 -0.708 1.00 1.67 H new ATOM 281 N LYS A 18 -12.301 4.625 0.023 1.00 0.60 N ATOM 282 CA LYS A 18 -10.912 4.459 0.414 1.00 0.51 C ATOM 283 C LYS A 18 -10.385 3.170 -0.209 1.00 0.60 C ATOM 284 O LYS A 18 -10.061 2.218 0.500 1.00 1.06 O ATOM 285 CB LYS A 18 -10.819 4.482 1.946 1.00 0.91 C ATOM 286 CG LYS A 18 -9.425 4.949 2.364 1.00 1.03 C ATOM 287 CD LYS A 18 -9.122 4.538 3.807 1.00 0.72 C ATOM 288 CE LYS A 18 -8.122 5.516 4.447 1.00 1.36 C ATOM 289 NZ LYS A 18 -7.094 4.810 5.233 1.00 2.31 N ATOM 0 H LYS A 18 -12.969 4.194 0.662 1.00 0.60 H new ATOM 0 HA LYS A 18 -10.286 5.273 0.049 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -11.576 5.149 2.357 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -11.017 3.489 2.348 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.678 4.521 1.695 1.00 1.03 H new ATOM 0 HG3 LYS A 18 -9.356 6.033 2.268 1.00 1.03 H new ATOM 0 HD2 LYS A 18 -10.044 4.520 4.388 1.00 0.72 H new ATOM 0 HD3 LYS A 18 -8.714 3.527 3.825 1.00 0.72 H new ATOM 0 HE2 LYS A 18 -7.641 6.107 3.667 1.00 1.36 H new ATOM 0 HE3 LYS A 18 -8.657 6.214 5.091 1.00 1.36 H new ATOM 0 HZ1 LYS A 18 -6.459 5.504 5.676 1.00 2.31 H new ATOM 0 HZ2 LYS A 18 -7.553 4.239 5.971 1.00 2.31 H new ATOM 0 HZ3 LYS A 18 -6.544 4.188 4.606 1.00 2.31 H new ATOM 303 N ASN A 19 -10.329 3.137 -1.545 1.00 0.47 N ATOM 304 CA ASN A 19 -10.020 1.925 -2.294 1.00 0.49 C ATOM 305 C ASN A 19 -8.855 2.121 -3.257 1.00 0.43 C ATOM 306 O ASN A 19 -8.937 1.712 -4.413 1.00 0.50 O ATOM 307 CB ASN A 19 -11.249 1.384 -3.041 1.00 0.60 C ATOM 308 CG ASN A 19 -12.496 1.329 -2.173 1.00 0.87 C ATOM 309 OD1 ASN A 19 -13.450 2.072 -2.386 1.00 1.32 O ATOM 310 ND2 ASN A 19 -12.491 0.451 -1.176 1.00 2.28 N ATOM 0 H ASN A 19 -10.498 3.953 -2.133 1.00 0.47 H new ATOM 0 HA ASN A 19 -9.718 1.182 -1.556 1.00 0.49 H new ATOM 0 HB2 ASN A 19 -11.445 2.013 -3.909 1.00 0.60 H new ATOM 0 HB3 ASN A 19 -11.029 0.384 -3.415 1.00 0.60 H new ATOM 0 HD21 ASN A 19 -13.298 0.378 -0.557 1.00 2.28 H new ATOM 0 HD22 ASN A 19 -11.680 -0.150 -1.030 1.00 2.28 H new ATOM 317 N LEU A 20 -7.741 2.660 -2.768 1.00 0.40 N ATOM 318 CA LEU A 20 -6.437 2.300 -3.316 1.00 0.42 C ATOM 319 C LEU A 20 -5.777 1.310 -2.382 1.00 0.56 C ATOM 320 O LEU A 20 -6.192 1.212 -1.232 1.00 0.94 O ATOM 321 CB LEU A 20 -5.544 3.526 -3.478 1.00 0.47 C ATOM 322 CG LEU A 20 -6.095 4.426 -4.577 1.00 0.45 C ATOM 323 CD1 LEU A 20 -5.214 5.665 -4.669 1.00 0.56 C ATOM 324 CD2 LEU A 20 -6.118 3.706 -5.917 1.00 0.42 C ATOM 0 H LEU A 20 -7.714 3.337 -2.006 1.00 0.40 H new ATOM 0 HA LEU A 20 -6.580 1.859 -4.303 1.00 0.42 H new ATOM 0 HB2 LEU A 20 -5.491 4.075 -2.538 1.00 0.47 H new ATOM 0 HB3 LEU A 20 -4.528 3.217 -3.724 1.00 0.47 H new ATOM 0 HG LEU A 20 -7.120 4.704 -4.333 1.00 0.45 H new ATOM 0 HD11 LEU A 20 -5.592 6.323 -5.451 1.00 0.56 H new ATOM 0 HD12 LEU A 20 -5.226 6.192 -3.715 1.00 0.56 H new ATOM 0 HD13 LEU A 20 -4.193 5.368 -4.907 1.00 0.56 H new ATOM 0 HD21 LEU A 20 -6.516 4.373 -6.682 1.00 0.42 H new ATOM 0 HD22 LEU A 20 -5.105 3.408 -6.187 1.00 0.42 H new ATOM 0 HD23 LEU A 20 -6.750 2.821 -5.844 1.00 0.42 H new ATOM 336 N CYS A 21 -4.733 0.626 -2.853 1.00 0.54 N ATOM 337 CA CYS A 21 -3.818 -0.099 -1.983 1.00 0.60 C ATOM 338 C CYS A 21 -2.439 0.488 -2.244 1.00 0.59 C ATOM 339 O CYS A 21 -1.957 0.432 -3.374 1.00 0.70 O ATOM 340 CB CYS A 21 -3.869 -1.608 -2.232 1.00 0.75 C ATOM 341 SG CYS A 21 -5.527 -2.294 -2.065 1.00 0.89 S ATOM 0 H CYS A 21 -4.502 0.562 -3.844 1.00 0.54 H new ATOM 0 HA CYS A 21 -4.093 0.016 -0.935 1.00 0.60 H new ATOM 0 HB2 CYS A 21 -3.494 -1.818 -3.234 1.00 0.75 H new ATOM 0 HB3 CYS A 21 -3.202 -2.109 -1.530 1.00 0.75 H new ATOM 346 N TYR A 22 -1.846 1.108 -1.225 1.00 0.57 N ATOM 347 CA TYR A 22 -0.515 1.694 -1.279 1.00 0.53 C ATOM 348 C TYR A 22 0.461 0.866 -0.451 1.00 0.63 C ATOM 349 O TYR A 22 0.055 0.134 0.453 1.00 0.71 O ATOM 350 CB TYR A 22 -0.542 3.153 -0.794 1.00 0.46 C ATOM 351 CG TYR A 22 -0.482 3.341 0.713 1.00 0.58 C ATOM 352 CD1 TYR A 22 0.743 3.409 1.399 1.00 1.70 C ATOM 353 CD2 TYR A 22 -1.688 3.386 1.441 1.00 1.54 C ATOM 354 CE1 TYR A 22 0.757 3.483 2.802 1.00 1.76 C ATOM 355 CE2 TYR A 22 -1.672 3.547 2.836 1.00 1.64 C ATOM 356 CZ TYR A 22 -0.447 3.579 3.517 1.00 0.95 C ATOM 357 OH TYR A 22 -0.431 3.639 4.878 1.00 1.10 O ATOM 0 H TYR A 22 -2.294 1.218 -0.315 1.00 0.57 H new ATOM 0 HA TYR A 22 -0.177 1.691 -2.315 1.00 0.53 H new ATOM 0 HB2 TYR A 22 0.298 3.683 -1.243 1.00 0.46 H new ATOM 0 HB3 TYR A 22 -1.452 3.625 -1.166 1.00 0.46 H new ATOM 0 HD1 TYR A 22 1.672 3.404 0.848 1.00 1.70 H new ATOM 0 HD2 TYR A 22 -2.631 3.296 0.922 1.00 1.54 H new ATOM 0 HE1 TYR A 22 1.698 3.466 3.332 1.00 1.76 H new ATOM 0 HE2 TYR A 22 -2.599 3.646 3.382 1.00 1.64 H new ATOM 0 HH TYR A 22 -1.350 3.704 5.213 1.00 1.10 H new ATOM 367 N LYS A 23 1.754 1.026 -0.739 1.00 0.64 N ATOM 368 CA LYS A 23 2.827 0.362 -0.018 1.00 0.70 C ATOM 369 C LYS A 23 3.939 1.377 0.224 1.00 0.64 C ATOM 370 O LYS A 23 4.582 1.810 -0.733 1.00 0.71 O ATOM 371 CB LYS A 23 3.292 -0.845 -0.838 1.00 0.85 C ATOM 372 CG LYS A 23 4.544 -1.511 -0.254 1.00 1.47 C ATOM 373 CD LYS A 23 4.676 -2.935 -0.810 1.00 1.66 C ATOM 374 CE LYS A 23 6.131 -3.419 -0.834 1.00 2.69 C ATOM 375 NZ LYS A 23 6.244 -4.805 -1.335 1.00 3.67 N ATOM 0 H LYS A 23 2.084 1.630 -1.492 1.00 0.64 H new ATOM 0 HA LYS A 23 2.499 -0.010 0.953 1.00 0.70 H new ATOM 0 HB2 LYS A 23 2.486 -1.577 -0.888 1.00 0.85 H new ATOM 0 HB3 LYS A 23 3.498 -0.527 -1.860 1.00 0.85 H new ATOM 0 HG2 LYS A 23 5.430 -0.928 -0.506 1.00 1.47 H new ATOM 0 HG3 LYS A 23 4.480 -1.539 0.834 1.00 1.47 H new ATOM 0 HD2 LYS A 23 4.079 -3.616 -0.203 1.00 1.66 H new ATOM 0 HD3 LYS A 23 4.268 -2.967 -1.820 1.00 1.66 H new ATOM 0 HE2 LYS A 23 6.724 -2.756 -1.464 1.00 2.69 H new ATOM 0 HE3 LYS A 23 6.549 -3.361 0.171 1.00 2.69 H new ATOM 0 HZ1 LYS A 23 7.243 -5.094 -1.335 1.00 3.67 H new ATOM 0 HZ2 LYS A 23 5.700 -5.442 -0.719 1.00 3.67 H new ATOM 0 HZ3 LYS A 23 5.869 -4.856 -2.304 1.00 3.67 H new ATOM 389 N MET A 24 4.139 1.761 1.490 1.00 0.67 N ATOM 390 CA MET A 24 5.167 2.702 1.900 1.00 0.63 C ATOM 391 C MET A 24 6.450 1.929 2.217 1.00 0.69 C ATOM 392 O MET A 24 6.723 1.580 3.369 1.00 1.09 O ATOM 393 CB MET A 24 4.655 3.490 3.108 1.00 0.69 C ATOM 394 CG MET A 24 5.672 4.513 3.612 1.00 0.73 C ATOM 395 SD MET A 24 5.021 5.594 4.904 1.00 1.12 S ATOM 396 CE MET A 24 6.557 6.131 5.679 1.00 1.90 C ATOM 0 H MET A 24 3.576 1.415 2.267 1.00 0.67 H new ATOM 0 HA MET A 24 5.394 3.412 1.105 1.00 0.63 H new ATOM 0 HB2 MET A 24 3.732 4.003 2.839 1.00 0.69 H new ATOM 0 HB3 MET A 24 4.412 2.797 3.913 1.00 0.69 H new ATOM 0 HG2 MET A 24 6.546 3.987 3.995 1.00 0.73 H new ATOM 0 HG3 MET A 24 6.009 5.123 2.774 1.00 0.73 H new ATOM 0 HE1 MET A 24 6.421 7.125 6.106 1.00 1.90 H new ATOM 0 HE2 MET A 24 6.830 5.431 6.469 1.00 1.90 H new ATOM 0 HE3 MET A 24 7.350 6.163 4.932 1.00 1.90 H new ATOM 406 N THR A 25 7.237 1.656 1.182 1.00 0.61 N ATOM 407 CA THR A 25 8.591 1.141 1.289 1.00 0.63 C ATOM 408 C THR A 25 9.600 2.289 1.453 1.00 0.55 C ATOM 409 O THR A 25 9.250 3.452 1.277 1.00 0.50 O ATOM 410 CB THR A 25 8.855 0.273 0.047 1.00 0.78 C ATOM 411 OG1 THR A 25 7.940 0.566 -0.997 1.00 0.95 O ATOM 412 CG2 THR A 25 8.661 -1.196 0.417 1.00 1.07 C ATOM 0 H THR A 25 6.938 1.792 0.216 1.00 0.61 H new ATOM 0 HA THR A 25 8.711 0.524 2.179 1.00 0.63 H new ATOM 0 HB THR A 25 9.871 0.479 -0.291 1.00 0.78 H new ATOM 0 HG1 THR A 25 8.136 -0.001 -1.772 1.00 0.95 H new ATOM 0 HG21 THR A 25 8.846 -1.819 -0.458 1.00 1.07 H new ATOM 0 HG22 THR A 25 9.359 -1.467 1.210 1.00 1.07 H new ATOM 0 HG23 THR A 25 7.640 -1.352 0.764 1.00 1.07 H new ATOM 420 N MET A 26 10.853 1.989 1.819 1.00 0.69 N ATOM 421 CA MET A 26 11.923 2.985 1.920 1.00 0.75 C ATOM 422 C MET A 26 12.781 3.011 0.670 1.00 0.89 C ATOM 423 O MET A 26 12.775 2.058 -0.100 1.00 0.88 O ATOM 424 CB MET A 26 12.892 2.632 3.032 1.00 0.91 C ATOM 425 CG MET A 26 12.185 2.386 4.355 1.00 0.98 C ATOM 426 SD MET A 26 13.354 2.411 5.725 1.00 2.49 S ATOM 427 CE MET A 26 12.231 2.034 7.077 1.00 2.60 C ATOM 0 H MET A 26 11.153 1.043 2.054 1.00 0.69 H new ATOM 0 HA MET A 26 11.419 3.936 2.090 1.00 0.75 H new ATOM 0 HB2 MET A 26 13.455 1.741 2.752 1.00 0.91 H new ATOM 0 HB3 MET A 26 13.614 3.440 3.153 1.00 0.91 H new ATOM 0 HG2 MET A 26 11.421 3.148 4.510 1.00 0.98 H new ATOM 0 HG3 MET A 26 11.674 1.423 4.325 1.00 0.98 H new ATOM 0 HE1 MET A 26 12.786 2.008 8.015 1.00 2.60 H new ATOM 0 HE2 MET A 26 11.459 2.801 7.134 1.00 2.60 H new ATOM 0 HE3 MET A 26 11.766 1.064 6.904 1.00 2.60 H new ATOM 437 N ARG A 27 13.514 4.106 0.456 1.00 1.14 N ATOM 438 CA ARG A 27 14.249 4.219 -0.793 1.00 1.12 C ATOM 439 C ARG A 27 15.466 3.329 -0.642 1.00 1.10 C ATOM 440 O ARG A 27 15.883 2.601 -1.537 1.00 1.22 O ATOM 441 CB ARG A 27 14.619 5.687 -1.036 1.00 1.46 C ATOM 442 CG ARG A 27 15.819 5.863 -1.981 1.00 1.91 C ATOM 443 CD ARG A 27 17.132 6.208 -1.315 1.00 3.04 C ATOM 444 NE ARG A 27 16.999 7.500 -0.638 1.00 3.57 N ATOM 445 CZ ARG A 27 17.901 7.948 0.244 1.00 5.16 C ATOM 446 NH1 ARG A 27 19.064 7.300 0.364 1.00 6.05 N ATOM 447 NH2 ARG A 27 17.637 9.017 1.000 1.00 6.21 N ATOM 0 H ARG A 27 13.610 4.890 1.101 1.00 1.14 H new ATOM 0 HA ARG A 27 13.666 3.903 -1.658 1.00 1.12 H new ATOM 0 HB2 ARG A 27 13.757 6.207 -1.454 1.00 1.46 H new ATOM 0 HB3 ARG A 27 14.845 6.160 -0.081 1.00 1.46 H new ATOM 0 HG2 ARG A 27 15.951 4.941 -2.547 1.00 1.91 H new ATOM 0 HG3 ARG A 27 15.580 6.647 -2.700 1.00 1.91 H new ATOM 0 HD2 ARG A 27 17.405 5.434 -0.598 1.00 3.04 H new ATOM 0 HD3 ARG A 27 17.930 6.252 -2.056 1.00 3.04 H new ATOM 0 HE ARG A 27 16.187 8.081 -0.847 1.00 3.57 H new ATOM 0 HH11 ARG A 27 19.252 6.479 -0.211 1.00 6.05 H new ATOM 0 HH12 ARG A 27 19.763 7.627 1.031 1.00 6.05 H new ATOM 0 HH21 ARG A 27 16.743 9.499 0.908 1.00 6.21 H new ATOM 0 HH22 ARG A 27 18.330 9.352 1.670 1.00 6.21 H new ATOM 461 N ALA A 28 16.062 3.511 0.538 1.00 1.11 N ATOM 462 CA ALA A 28 17.305 2.925 0.975 1.00 1.26 C ATOM 463 C ALA A 28 17.060 1.525 1.533 1.00 1.42 C ATOM 464 O ALA A 28 18.013 0.790 1.772 1.00 1.83 O ATOM 465 CB ALA A 28 17.899 3.850 2.040 1.00 1.20 C ATOM 0 H ALA A 28 15.652 4.113 1.252 1.00 1.11 H new ATOM 0 HA ALA A 28 18.001 2.822 0.143 1.00 1.26 H new ATOM 0 HB1 ALA A 28 18.843 3.437 2.395 1.00 1.20 H new ATOM 0 HB2 ALA A 28 18.073 4.836 1.609 1.00 1.20 H new ATOM 0 HB3 ALA A 28 17.204 3.937 2.875 1.00 1.20 H new ATOM 471 N ALA A 29 15.790 1.160 1.749 1.00 1.23 N ATOM 472 CA ALA A 29 15.407 -0.155 2.228 1.00 1.48 C ATOM 473 C ALA A 29 13.956 -0.513 1.862 1.00 1.29 C ATOM 474 O ALA A 29 13.123 -0.707 2.743 1.00 1.47 O ATOM 475 CB ALA A 29 15.664 -0.219 3.740 1.00 1.84 C ATOM 0 H ALA A 29 14.998 1.783 1.591 1.00 1.23 H new ATOM 0 HA ALA A 29 16.017 -0.909 1.731 1.00 1.48 H new ATOM 0 HB1 ALA A 29 15.381 -1.202 4.116 1.00 1.84 H new ATOM 0 HB2 ALA A 29 16.722 -0.046 3.937 1.00 1.84 H new ATOM 0 HB3 ALA A 29 15.072 0.546 4.242 1.00 1.84 H new ATOM 481 N PRO A 30 13.644 -0.662 0.565 1.00 1.11 N ATOM 482 CA PRO A 30 12.381 -1.191 0.073 1.00 1.13 C ATOM 483 C PRO A 30 12.249 -2.705 0.309 1.00 1.42 C ATOM 484 O PRO A 30 11.214 -3.290 -0.002 1.00 2.00 O ATOM 485 CB PRO A 30 12.313 -0.813 -1.406 1.00 1.13 C ATOM 486 CG PRO A 30 13.770 -0.599 -1.825 1.00 1.19 C ATOM 487 CD PRO A 30 14.553 -0.408 -0.522 1.00 1.15 C ATOM 0 HA PRO A 30 11.538 -0.764 0.617 1.00 1.13 H new ATOM 0 HB2 PRO A 30 11.844 -1.602 -1.994 1.00 1.13 H new ATOM 0 HB3 PRO A 30 11.722 0.090 -1.556 1.00 1.13 H new ATOM 0 HG2 PRO A 30 14.146 -1.455 -2.386 1.00 1.19 H new ATOM 0 HG3 PRO A 30 13.867 0.273 -2.472 1.00 1.19 H new ATOM 0 HD2 PRO A 30 15.402 -1.090 -0.480 1.00 1.15 H new ATOM 0 HD3 PRO A 30 14.954 0.604 -0.459 1.00 1.15 H new ATOM 495 N MET A 31 13.222 -3.284 1.020 1.00 1.43 N ATOM 496 CA MET A 31 13.051 -4.491 1.802 1.00 1.57 C ATOM 497 C MET A 31 12.042 -4.308 2.945 1.00 1.58 C ATOM 498 O MET A 31 11.402 -5.285 3.329 1.00 1.92 O ATOM 499 CB MET A 31 14.411 -4.893 2.370 1.00 1.76 C ATOM 500 CG MET A 31 14.344 -6.294 2.978 1.00 1.97 C ATOM 501 SD MET A 31 15.949 -6.921 3.506 1.00 2.98 S ATOM 502 CE MET A 31 15.458 -8.549 4.106 1.00 3.48 C ATOM 0 H MET A 31 14.170 -2.909 1.062 1.00 1.43 H new ATOM 0 HA MET A 31 12.654 -5.270 1.151 1.00 1.57 H new ATOM 0 HB2 MET A 31 15.163 -4.868 1.581 1.00 1.76 H new ATOM 0 HB3 MET A 31 14.721 -4.175 3.129 1.00 1.76 H new ATOM 0 HG2 MET A 31 13.668 -6.279 3.833 1.00 1.97 H new ATOM 0 HG3 MET A 31 13.917 -6.980 2.246 1.00 1.97 H new ATOM 0 HE1 MET A 31 16.335 -9.081 4.474 1.00 3.48 H new ATOM 0 HE2 MET A 31 14.736 -8.436 4.915 1.00 3.48 H new ATOM 0 HE3 MET A 31 15.005 -9.115 3.292 1.00 3.48 H new ATOM 512 N VAL A 32 11.845 -3.092 3.460 1.00 1.53 N ATOM 513 CA VAL A 32 10.939 -2.836 4.571 1.00 1.89 C ATOM 514 C VAL A 32 9.741 -1.990 4.113 1.00 1.64 C ATOM 515 O VAL A 32 9.862 -0.767 4.021 1.00 1.47 O ATOM 516 CB VAL A 32 11.717 -2.178 5.722 1.00 2.42 C ATOM 517 CG1 VAL A 32 10.802 -1.988 6.940 1.00 2.96 C ATOM 518 CG2 VAL A 32 12.907 -3.064 6.124 1.00 2.69 C ATOM 0 H VAL A 32 12.314 -2.256 3.113 1.00 1.53 H new ATOM 0 HA VAL A 32 10.530 -3.778 4.937 1.00 1.89 H new ATOM 0 HB VAL A 32 12.079 -1.207 5.384 1.00 2.42 H new ATOM 0 HG11 VAL A 32 11.365 -1.521 7.748 1.00 2.96 H new ATOM 0 HG12 VAL A 32 9.961 -1.350 6.667 1.00 2.96 H new ATOM 0 HG13 VAL A 32 10.430 -2.958 7.270 1.00 2.96 H new ATOM 0 HG21 VAL A 32 13.453 -2.591 6.940 1.00 2.69 H new ATOM 0 HG22 VAL A 32 12.542 -4.038 6.448 1.00 2.69 H new ATOM 0 HG23 VAL A 32 13.571 -3.192 5.269 1.00 2.69 H new ATOM 528 N PRO A 33 8.569 -2.602 3.858 1.00 1.73 N ATOM 529 CA PRO A 33 7.304 -1.887 3.853 1.00 1.62 C ATOM 530 C PRO A 33 6.986 -1.486 5.292 1.00 1.63 C ATOM 531 O PRO A 33 6.539 -2.313 6.083 1.00 1.84 O ATOM 532 CB PRO A 33 6.264 -2.848 3.275 1.00 1.88 C ATOM 533 CG PRO A 33 6.885 -4.244 3.375 1.00 2.15 C ATOM 534 CD PRO A 33 8.368 -4.032 3.690 1.00 2.03 C ATOM 0 HA PRO A 33 7.323 -0.978 3.252 1.00 1.62 H new ATOM 0 HB2 PRO A 33 5.329 -2.795 3.833 1.00 1.88 H new ATOM 0 HB3 PRO A 33 6.032 -2.597 2.240 1.00 1.88 H new ATOM 0 HG2 PRO A 33 6.401 -4.830 4.157 1.00 2.15 H new ATOM 0 HG3 PRO A 33 6.760 -4.793 2.442 1.00 2.15 H new ATOM 0 HD2 PRO A 33 8.650 -4.570 4.595 1.00 2.03 H new ATOM 0 HD3 PRO A 33 8.992 -4.417 2.883 1.00 2.03 H new ATOM 542 N VAL A 34 7.256 -0.228 5.643 1.00 1.55 N ATOM 543 CA VAL A 34 7.198 0.223 7.029 1.00 1.67 C ATOM 544 C VAL A 34 5.782 0.664 7.404 1.00 1.74 C ATOM 545 O VAL A 34 5.441 0.717 8.584 1.00 2.11 O ATOM 546 CB VAL A 34 8.249 1.325 7.252 1.00 1.80 C ATOM 547 CG1 VAL A 34 7.764 2.696 6.767 1.00 1.88 C ATOM 548 CG2 VAL A 34 8.664 1.408 8.726 1.00 2.56 C ATOM 0 H VAL A 34 7.519 0.500 4.979 1.00 1.55 H new ATOM 0 HA VAL A 34 7.440 -0.605 7.696 1.00 1.67 H new ATOM 0 HB VAL A 34 9.118 1.048 6.656 1.00 1.80 H new ATOM 0 HG11 VAL A 34 8.540 3.440 6.946 1.00 1.88 H new ATOM 0 HG12 VAL A 34 7.546 2.648 5.700 1.00 1.88 H new ATOM 0 HG13 VAL A 34 6.861 2.975 7.310 1.00 1.88 H new ATOM 0 HG21 VAL A 34 9.407 2.196 8.851 1.00 2.56 H new ATOM 0 HG22 VAL A 34 7.790 1.633 9.338 1.00 2.56 H new ATOM 0 HG23 VAL A 34 9.090 0.454 9.038 1.00 2.56 H new ATOM 558 N LYS A 35 4.964 1.013 6.407 1.00 1.51 N ATOM 559 CA LYS A 35 3.592 1.441 6.598 1.00 1.62 C ATOM 560 C LYS A 35 2.746 0.898 5.453 1.00 1.68 C ATOM 561 O LYS A 35 3.261 0.574 4.380 1.00 2.43 O ATOM 562 CB LYS A 35 3.529 2.975 6.673 1.00 1.71 C ATOM 563 CG LYS A 35 2.779 3.475 7.910 1.00 1.76 C ATOM 564 CD LYS A 35 3.589 3.202 9.188 1.00 1.85 C ATOM 565 CE LYS A 35 3.072 4.034 10.369 1.00 2.25 C ATOM 566 NZ LYS A 35 3.536 5.436 10.304 1.00 3.57 N ATOM 0 H LYS A 35 5.251 1.003 5.428 1.00 1.51 H new ATOM 0 HA LYS A 35 3.198 1.051 7.537 1.00 1.62 H new ATOM 0 HB2 LYS A 35 4.542 3.376 6.681 1.00 1.71 H new ATOM 0 HB3 LYS A 35 3.041 3.359 5.777 1.00 1.71 H new ATOM 0 HG2 LYS A 35 2.587 4.544 7.817 1.00 1.76 H new ATOM 0 HG3 LYS A 35 1.809 2.982 7.977 1.00 1.76 H new ATOM 0 HD2 LYS A 35 3.533 2.142 9.436 1.00 1.85 H new ATOM 0 HD3 LYS A 35 4.639 3.433 9.011 1.00 1.85 H new ATOM 0 HE2 LYS A 35 1.982 4.013 10.378 1.00 2.25 H new ATOM 0 HE3 LYS A 35 3.407 3.584 11.304 1.00 2.25 H new ATOM 0 HZ1 LYS A 35 3.164 5.963 11.120 1.00 3.57 H new ATOM 0 HZ2 LYS A 35 4.576 5.459 10.322 1.00 3.57 H new ATOM 0 HZ3 LYS A 35 3.195 5.874 9.425 1.00 3.57 H new ATOM 580 N ARG A 36 1.442 0.782 5.700 1.00 1.82 N ATOM 581 CA ARG A 36 0.534 0.075 4.826 1.00 1.83 C ATOM 582 C ARG A 36 -0.878 0.531 5.145 1.00 2.03 C ATOM 583 O ARG A 36 -1.207 0.744 6.311 1.00 2.48 O ATOM 584 CB ARG A 36 0.688 -1.434 5.079 1.00 2.04 C ATOM 585 CG ARG A 36 -0.208 -2.275 4.161 1.00 2.69 C ATOM 586 CD ARG A 36 -1.546 -2.621 4.831 1.00 4.62 C ATOM 587 NE ARG A 36 -2.453 -3.261 3.866 1.00 5.23 N ATOM 588 CZ ARG A 36 -3.792 -3.184 3.834 1.00 7.03 C ATOM 589 NH1 ARG A 36 -4.460 -2.531 4.791 1.00 8.49 N ATOM 590 NH2 ARG A 36 -4.444 -3.809 2.853 1.00 7.57 N ATOM 0 H ARG A 36 0.991 1.183 6.522 1.00 1.82 H new ATOM 0 HA ARG A 36 0.750 0.280 3.777 1.00 1.83 H new ATOM 0 HB2 ARG A 36 1.729 -1.721 4.928 1.00 2.04 H new ATOM 0 HB3 ARG A 36 0.445 -1.652 6.119 1.00 2.04 H new ATOM 0 HG2 ARG A 36 -0.395 -1.729 3.236 1.00 2.69 H new ATOM 0 HG3 ARG A 36 0.311 -3.194 3.889 1.00 2.69 H new ATOM 0 HD2 ARG A 36 -1.375 -3.288 5.676 1.00 4.62 H new ATOM 0 HD3 ARG A 36 -2.006 -1.716 5.227 1.00 4.62 H new ATOM 0 HE ARG A 36 -2.015 -3.827 3.139 1.00 5.23 H new ATOM 0 HH11 ARG A 36 -3.951 -2.085 5.555 1.00 8.49 H new ATOM 0 HH12 ARG A 36 -5.478 -2.478 4.757 1.00 8.49 H new ATOM 0 HH21 ARG A 36 -3.925 -4.332 2.148 1.00 7.57 H new ATOM 0 HH22 ARG A 36 -5.462 -3.765 2.808 1.00 7.57 H new ATOM 604 N GLY A 37 -1.729 0.605 4.125 1.00 1.75 N ATOM 605 CA GLY A 37 -3.146 0.819 4.302 1.00 1.86 C ATOM 606 C GLY A 37 -3.807 0.851 2.935 1.00 1.25 C ATOM 607 O GLY A 37 -3.133 0.747 1.909 1.00 1.18 O ATOM 0 H GLY A 37 -1.444 0.516 3.150 1.00 1.75 H new ATOM 0 HA2 GLY A 37 -3.575 0.023 4.911 1.00 1.86 H new ATOM 0 HA3 GLY A 37 -3.324 1.756 4.830 1.00 1.86 H new ATOM 611 N CYS A 38 -5.129 1.017 2.942 1.00 0.91 N ATOM 612 CA CYS A 38 -5.856 1.484 1.778 1.00 0.63 C ATOM 613 C CYS A 38 -6.057 2.984 1.941 1.00 0.60 C ATOM 614 O CYS A 38 -6.127 3.472 3.078 1.00 0.80 O ATOM 615 CB CYS A 38 -7.183 0.740 1.639 1.00 0.42 C ATOM 616 SG CYS A 38 -7.035 -0.909 0.908 1.00 1.01 S ATOM 0 H CYS A 38 -5.718 0.831 3.754 1.00 0.91 H new ATOM 0 HA CYS A 38 -5.298 1.287 0.863 1.00 0.63 H new ATOM 0 HB2 CYS A 38 -7.641 0.649 2.624 1.00 0.42 H new ATOM 0 HB3 CYS A 38 -7.859 1.337 1.027 1.00 0.42 H new ATOM 621 N ILE A 39 -6.105 3.718 0.826 1.00 0.44 N ATOM 622 CA ILE A 39 -6.068 5.173 0.838 1.00 0.43 C ATOM 623 C ILE A 39 -6.997 5.680 -0.264 1.00 0.40 C ATOM 624 O ILE A 39 -7.451 4.885 -1.089 1.00 0.38 O ATOM 625 CB ILE A 39 -4.603 5.638 0.775 1.00 0.40 C ATOM 626 CG1 ILE A 39 -4.457 7.141 1.055 1.00 0.47 C ATOM 627 CG2 ILE A 39 -3.928 5.226 -0.538 1.00 0.32 C ATOM 628 CD1 ILE A 39 -3.027 7.531 1.442 1.00 0.52 C ATOM 0 H ILE A 39 -6.171 3.315 -0.109 1.00 0.44 H new ATOM 0 HA ILE A 39 -6.450 5.611 1.760 1.00 0.43 H new ATOM 0 HB ILE A 39 -4.075 5.122 1.577 1.00 0.40 H new ATOM 0 HG12 ILE A 39 -4.756 7.703 0.170 1.00 0.47 H new ATOM 0 HG13 ILE A 39 -5.137 7.425 1.858 1.00 0.47 H new ATOM 0 HG21 ILE A 39 -2.895 5.574 -0.541 1.00 0.32 H new ATOM 0 HG22 ILE A 39 -3.945 4.140 -0.631 1.00 0.32 H new ATOM 0 HG23 ILE A 39 -4.463 5.670 -1.377 1.00 0.32 H new ATOM 0 HD11 ILE A 39 -2.980 8.604 1.629 1.00 0.52 H new ATOM 0 HD12 ILE A 39 -2.734 6.993 2.343 1.00 0.52 H new ATOM 0 HD13 ILE A 39 -2.347 7.274 0.629 1.00 0.52 H new ATOM 640 N ASP A 40 -7.358 6.960 -0.205 1.00 0.47 N ATOM 641 CA ASP A 40 -8.276 7.615 -1.118 1.00 0.51 C ATOM 642 C ASP A 40 -7.549 7.919 -2.425 1.00 0.48 C ATOM 643 O ASP A 40 -8.003 7.509 -3.492 1.00 0.52 O ATOM 644 CB ASP A 40 -8.842 8.890 -0.464 1.00 0.62 C ATOM 645 CG ASP A 40 -7.790 9.884 0.020 1.00 2.07 C ATOM 646 OD1 ASP A 40 -6.644 9.430 0.252 1.00 3.43 O ATOM 647 OD2 ASP A 40 -8.145 11.072 0.145 1.00 2.83 O ATOM 0 H ASP A 40 -7.001 7.591 0.513 1.00 0.47 H new ATOM 0 HA ASP A 40 -9.119 6.961 -1.342 1.00 0.51 H new ATOM 0 HB2 ASP A 40 -9.492 9.391 -1.181 1.00 0.62 H new ATOM 0 HB3 ASP A 40 -9.465 8.601 0.383 1.00 0.62 H new ATOM 652 N VAL A 41 -6.421 8.628 -2.337 1.00 0.46 N ATOM 653 CA VAL A 41 -5.608 8.991 -3.488 1.00 0.48 C ATOM 654 C VAL A 41 -4.181 8.520 -3.245 1.00 0.41 C ATOM 655 O VAL A 41 -3.773 8.271 -2.114 1.00 0.35 O ATOM 656 CB VAL A 41 -5.695 10.499 -3.786 1.00 0.65 C ATOM 657 CG1 VAL A 41 -5.528 11.327 -2.507 1.00 0.69 C ATOM 658 CG2 VAL A 41 -4.687 10.927 -4.872 1.00 0.73 C ATOM 0 H VAL A 41 -6.047 8.968 -1.451 1.00 0.46 H new ATOM 0 HA VAL A 41 -5.988 8.495 -4.381 1.00 0.48 H new ATOM 0 HB VAL A 41 -6.692 10.696 -4.180 1.00 0.65 H new ATOM 0 HG11 VAL A 41 -5.594 12.388 -2.749 1.00 0.69 H new ATOM 0 HG12 VAL A 41 -6.315 11.067 -1.800 1.00 0.69 H new ATOM 0 HG13 VAL A 41 -4.556 11.116 -2.062 1.00 0.69 H new ATOM 0 HG21 VAL A 41 -4.780 11.998 -5.053 1.00 0.73 H new ATOM 0 HG22 VAL A 41 -3.674 10.702 -4.537 1.00 0.73 H new ATOM 0 HG23 VAL A 41 -4.893 10.384 -5.794 1.00 0.73 H new ATOM 668 N CYS A 42 -3.431 8.383 -4.332 1.00 0.46 N ATOM 669 CA CYS A 42 -2.020 8.059 -4.321 1.00 0.46 C ATOM 670 C CYS A 42 -1.242 8.919 -3.323 1.00 0.43 C ATOM 671 O CYS A 42 -1.194 10.138 -3.491 1.00 0.47 O ATOM 672 CB CYS A 42 -1.467 8.316 -5.727 1.00 0.58 C ATOM 673 SG CYS A 42 0.066 7.452 -6.181 1.00 0.79 S ATOM 0 H CYS A 42 -3.806 8.499 -5.273 1.00 0.46 H new ATOM 0 HA CYS A 42 -1.905 7.017 -4.023 1.00 0.46 H new ATOM 0 HB2 CYS A 42 -2.237 8.043 -6.449 1.00 0.58 H new ATOM 0 HB3 CYS A 42 -1.296 9.387 -5.833 1.00 0.58 H new ATOM 678 N PRO A 43 -0.578 8.326 -2.324 1.00 0.44 N ATOM 679 CA PRO A 43 0.544 8.981 -1.693 1.00 0.57 C ATOM 680 C PRO A 43 1.680 9.011 -2.717 1.00 0.65 C ATOM 681 O PRO A 43 1.988 7.999 -3.344 1.00 0.89 O ATOM 682 CB PRO A 43 0.890 8.149 -0.463 1.00 0.65 C ATOM 683 CG PRO A 43 0.227 6.783 -0.681 1.00 0.57 C ATOM 684 CD PRO A 43 -0.781 6.986 -1.813 1.00 0.46 C ATOM 0 HA PRO A 43 0.342 10.005 -1.380 1.00 0.57 H new ATOM 0 HB2 PRO A 43 1.969 8.046 -0.352 1.00 0.65 H new ATOM 0 HB3 PRO A 43 0.519 8.623 0.446 1.00 0.65 H new ATOM 0 HG2 PRO A 43 0.966 6.027 -0.946 1.00 0.57 H new ATOM 0 HG3 PRO A 43 -0.268 6.439 0.227 1.00 0.57 H new ATOM 0 HD2 PRO A 43 -0.632 6.246 -2.600 1.00 0.46 H new ATOM 0 HD3 PRO A 43 -1.801 6.862 -1.448 1.00 0.46 H new ATOM 692 N LYS A 44 2.278 10.182 -2.922 1.00 1.00 N ATOM 693 CA LYS A 44 3.262 10.363 -3.972 1.00 1.14 C ATOM 694 C LYS A 44 4.600 9.756 -3.531 1.00 1.13 C ATOM 695 O LYS A 44 5.041 9.980 -2.406 1.00 1.13 O ATOM 696 CB LYS A 44 3.370 11.858 -4.306 1.00 1.42 C ATOM 697 CG LYS A 44 4.069 12.111 -5.651 1.00 2.09 C ATOM 698 CD LYS A 44 4.391 13.599 -5.854 1.00 3.21 C ATOM 699 CE LYS A 44 5.710 13.969 -5.155 1.00 4.76 C ATOM 700 NZ LYS A 44 6.040 15.400 -5.313 1.00 5.92 N ATOM 0 H LYS A 44 2.094 11.019 -2.369 1.00 1.00 H new ATOM 0 HA LYS A 44 2.959 9.844 -4.882 1.00 1.14 H new ATOM 0 HB2 LYS A 44 2.372 12.294 -4.331 1.00 1.42 H new ATOM 0 HB3 LYS A 44 3.920 12.365 -3.513 1.00 1.42 H new ATOM 0 HG2 LYS A 44 4.990 11.530 -5.697 1.00 2.09 H new ATOM 0 HG3 LYS A 44 3.431 11.763 -6.464 1.00 2.09 H new ATOM 0 HD2 LYS A 44 4.464 13.819 -6.919 1.00 3.21 H new ATOM 0 HD3 LYS A 44 3.580 14.209 -5.457 1.00 3.21 H new ATOM 0 HE2 LYS A 44 5.637 13.729 -4.094 1.00 4.76 H new ATOM 0 HE3 LYS A 44 6.519 13.364 -5.564 1.00 4.76 H new ATOM 0 HZ1 LYS A 44 6.936 15.605 -4.827 1.00 5.92 H new ATOM 0 HZ2 LYS A 44 6.135 15.625 -6.324 1.00 5.92 H new ATOM 0 HZ3 LYS A 44 5.281 15.979 -4.900 1.00 5.92 H new ATOM 714 N SER A 45 5.297 9.083 -4.453 1.00 1.23 N ATOM 715 CA SER A 45 6.701 8.722 -4.279 1.00 1.22 C ATOM 716 C SER A 45 7.561 9.944 -3.928 1.00 1.22 C ATOM 717 O SER A 45 7.360 11.027 -4.479 1.00 1.33 O ATOM 718 CB SER A 45 7.236 8.091 -5.567 1.00 1.28 C ATOM 719 OG SER A 45 6.898 6.717 -5.653 1.00 1.60 O ATOM 0 H SER A 45 4.900 8.775 -5.340 1.00 1.23 H new ATOM 0 HA SER A 45 6.759 8.011 -3.455 1.00 1.22 H new ATOM 0 HB2 SER A 45 6.830 8.621 -6.429 1.00 1.28 H new ATOM 0 HB3 SER A 45 8.320 8.203 -5.605 1.00 1.28 H new ATOM 0 HG SER A 45 6.198 6.511 -4.999 1.00 1.60 H new ATOM 725 N SER A 46 8.521 9.748 -3.010 1.00 1.19 N ATOM 726 CA SER A 46 9.523 10.735 -2.636 1.00 1.23 C ATOM 727 C SER A 46 10.910 10.098 -2.709 1.00 1.19 C ATOM 728 O SER A 46 11.052 8.920 -3.035 1.00 1.11 O ATOM 729 CB SER A 46 9.256 11.250 -1.221 1.00 1.23 C ATOM 730 OG SER A 46 9.535 10.225 -0.286 1.00 1.15 O ATOM 0 H SER A 46 8.616 8.871 -2.498 1.00 1.19 H new ATOM 0 HA SER A 46 9.473 11.578 -3.326 1.00 1.23 H new ATOM 0 HB2 SER A 46 9.877 12.122 -1.017 1.00 1.23 H new ATOM 0 HB3 SER A 46 8.218 11.569 -1.128 1.00 1.23 H new ATOM 0 HG SER A 46 9.360 9.352 -0.695 1.00 1.15 H new ATOM 736 N LEU A 47 11.938 10.908 -2.459 1.00 1.37 N ATOM 737 CA LEU A 47 13.316 10.488 -2.683 1.00 1.42 C ATOM 738 C LEU A 47 13.709 9.568 -1.535 1.00 1.13 C ATOM 739 O LEU A 47 14.517 8.649 -1.659 1.00 1.04 O ATOM 740 CB LEU A 47 14.180 11.755 -2.828 1.00 1.78 C ATOM 741 CG LEU A 47 15.682 11.618 -2.537 1.00 1.84 C ATOM 742 CD1 LEU A 47 16.019 11.400 -1.065 1.00 1.69 C ATOM 743 CD2 LEU A 47 16.318 10.561 -3.464 1.00 1.85 C ATOM 0 H LEU A 47 11.840 11.858 -2.101 1.00 1.37 H new ATOM 0 HA LEU A 47 13.458 9.917 -3.600 1.00 1.42 H new ATOM 0 HB2 LEU A 47 14.066 12.127 -3.846 1.00 1.78 H new ATOM 0 HB3 LEU A 47 13.775 12.518 -2.163 1.00 1.78 H new ATOM 0 HG LEU A 47 16.133 12.584 -2.765 1.00 1.84 H new ATOM 0 HD11 LEU A 47 17.099 11.314 -0.948 1.00 1.69 H new ATOM 0 HD12 LEU A 47 15.657 12.245 -0.480 1.00 1.69 H new ATOM 0 HD13 LEU A 47 15.542 10.485 -0.714 1.00 1.69 H new ATOM 0 HD21 LEU A 47 17.382 10.477 -3.244 1.00 1.85 H new ATOM 0 HD22 LEU A 47 15.837 9.597 -3.301 1.00 1.85 H new ATOM 0 HD23 LEU A 47 16.185 10.861 -4.503 1.00 1.85 H new ATOM 755 N LEU A 48 13.186 9.900 -0.360 1.00 1.10 N ATOM 756 CA LEU A 48 13.521 9.234 0.872 1.00 1.02 C ATOM 757 C LEU A 48 12.592 8.032 1.083 1.00 0.79 C ATOM 758 O LEU A 48 13.044 6.990 1.559 1.00 0.83 O ATOM 759 CB LEU A 48 13.553 10.263 2.013 1.00 1.31 C ATOM 760 CG LEU A 48 12.269 11.098 2.186 1.00 1.80 C ATOM 761 CD1 LEU A 48 11.955 11.234 3.679 1.00 1.99 C ATOM 762 CD2 LEU A 48 12.405 12.503 1.579 1.00 2.79 C ATOM 0 H LEU A 48 12.507 10.653 -0.246 1.00 1.10 H new ATOM 0 HA LEU A 48 14.523 8.807 0.842 1.00 1.02 H new ATOM 0 HB2 LEU A 48 13.754 9.738 2.947 1.00 1.31 H new ATOM 0 HB3 LEU A 48 14.388 10.943 1.843 1.00 1.31 H new ATOM 0 HG LEU A 48 11.466 10.581 1.662 1.00 1.80 H new ATOM 0 HD11 LEU A 48 11.047 11.824 3.808 1.00 1.99 H new ATOM 0 HD12 LEU A 48 11.809 10.244 4.112 1.00 1.99 H new ATOM 0 HD13 LEU A 48 12.785 11.731 4.182 1.00 1.99 H new ATOM 0 HD21 LEU A 48 11.476 13.054 1.725 1.00 2.79 H new ATOM 0 HD22 LEU A 48 13.222 13.033 2.068 1.00 2.79 H new ATOM 0 HD23 LEU A 48 12.614 12.420 0.512 1.00 2.79 H new ATOM 774 N ILE A 49 11.312 8.155 0.700 1.00 0.72 N ATOM 775 CA ILE A 49 10.290 7.145 0.957 1.00 0.56 C ATOM 776 C ILE A 49 9.593 6.747 -0.341 1.00 0.59 C ATOM 777 O ILE A 49 9.194 7.624 -1.119 1.00 0.84 O ATOM 778 CB ILE A 49 9.272 7.695 1.960 1.00 0.70 C ATOM 779 CG1 ILE A 49 9.932 7.904 3.332 1.00 0.96 C ATOM 780 CG2 ILE A 49 8.082 6.738 2.085 1.00 0.69 C ATOM 781 CD1 ILE A 49 9.152 8.901 4.190 1.00 1.98 C ATOM 0 H ILE A 49 10.960 8.970 0.198 1.00 0.72 H new ATOM 0 HA ILE A 49 10.764 6.257 1.375 1.00 0.56 H new ATOM 0 HB ILE A 49 8.911 8.658 1.597 1.00 0.70 H new ATOM 0 HG12 ILE A 49 9.998 6.949 3.853 1.00 0.96 H new ATOM 0 HG13 ILE A 49 10.952 8.263 3.194 1.00 0.96 H new ATOM 0 HG21 ILE A 49 7.365 7.140 2.801 1.00 0.69 H new ATOM 0 HG22 ILE A 49 7.601 6.627 1.113 1.00 0.69 H new ATOM 0 HG23 ILE A 49 8.432 5.765 2.430 1.00 0.69 H new ATOM 0 HD11 ILE A 49 9.651 9.021 5.152 1.00 1.98 H new ATOM 0 HD12 ILE A 49 9.109 9.864 3.681 1.00 1.98 H new ATOM 0 HD13 ILE A 49 8.140 8.530 4.350 1.00 1.98 H new ATOM 793 N LYS A 50 9.396 5.434 -0.539 1.00 0.55 N ATOM 794 CA LYS A 50 8.868 4.930 -1.784 1.00 0.73 C ATOM 795 C LYS A 50 7.440 4.521 -1.490 1.00 0.60 C ATOM 796 O LYS A 50 7.183 3.451 -0.949 1.00 0.79 O ATOM 797 CB LYS A 50 9.743 3.796 -2.342 1.00 1.00 C ATOM 798 CG LYS A 50 8.980 2.881 -3.317 1.00 1.19 C ATOM 799 CD LYS A 50 8.395 3.705 -4.509 1.00 2.09 C ATOM 800 CE LYS A 50 9.416 4.417 -5.427 1.00 2.47 C ATOM 801 NZ LYS A 50 8.774 5.049 -6.607 1.00 3.69 N ATOM 0 H LYS A 50 9.599 4.715 0.156 1.00 0.55 H new ATOM 0 HA LYS A 50 8.877 5.680 -2.575 1.00 0.73 H new ATOM 0 HB2 LYS A 50 10.605 4.225 -2.853 1.00 1.00 H new ATOM 0 HB3 LYS A 50 10.127 3.199 -1.515 1.00 1.00 H new ATOM 0 HG2 LYS A 50 9.649 2.109 -3.697 1.00 1.19 H new ATOM 0 HG3 LYS A 50 8.173 2.373 -2.790 1.00 1.19 H new ATOM 0 HD2 LYS A 50 7.794 3.035 -5.124 1.00 2.09 H new ATOM 0 HD3 LYS A 50 7.719 4.458 -4.103 1.00 2.09 H new ATOM 0 HE2 LYS A 50 9.946 5.178 -4.854 1.00 2.47 H new ATOM 0 HE3 LYS A 50 10.161 3.696 -5.765 1.00 2.47 H new ATOM 0 HZ1 LYS A 50 9.508 5.409 -7.250 1.00 3.69 H new ATOM 0 HZ2 LYS A 50 8.193 4.345 -7.105 1.00 3.69 H new ATOM 0 HZ3 LYS A 50 8.171 5.837 -6.294 1.00 3.69 H new ATOM 815 N TYR A 51 6.509 5.378 -1.887 1.00 0.81 N ATOM 816 CA TYR A 51 5.116 5.006 -1.978 1.00 0.79 C ATOM 817 C TYR A 51 4.855 4.439 -3.365 1.00 0.80 C ATOM 818 O TYR A 51 5.181 5.090 -4.360 1.00 1.11 O ATOM 819 CB TYR A 51 4.258 6.239 -1.752 1.00 0.87 C ATOM 820 CG TYR A 51 4.405 6.812 -0.365 1.00 0.97 C ATOM 821 CD1 TYR A 51 3.640 6.285 0.688 1.00 1.71 C ATOM 822 CD2 TYR A 51 5.317 7.853 -0.121 1.00 2.37 C ATOM 823 CE1 TYR A 51 3.704 6.876 1.960 1.00 1.68 C ATOM 824 CE2 TYR A 51 5.405 8.423 1.158 1.00 2.69 C ATOM 825 CZ TYR A 51 4.587 7.943 2.195 1.00 1.55 C ATOM 826 OH TYR A 51 4.670 8.498 3.436 1.00 1.92 O ATOM 0 H TYR A 51 6.703 6.344 -2.152 1.00 0.81 H new ATOM 0 HA TYR A 51 4.871 4.257 -1.225 1.00 0.79 H new ATOM 0 HB2 TYR A 51 4.526 7.001 -2.484 1.00 0.87 H new ATOM 0 HB3 TYR A 51 3.212 5.984 -1.925 1.00 0.87 H new ATOM 0 HD1 TYR A 51 3.005 5.428 0.520 1.00 1.71 H new ATOM 0 HD2 TYR A 51 5.950 8.214 -0.918 1.00 2.37 H new ATOM 0 HE1 TYR A 51 3.074 6.510 2.758 1.00 1.68 H new ATOM 0 HE2 TYR A 51 6.100 9.229 1.345 1.00 2.69 H new ATOM 0 HH TYR A 51 4.769 7.789 4.105 1.00 1.92 H new ATOM 836 N MET A 52 4.262 3.247 -3.425 1.00 0.73 N ATOM 837 CA MET A 52 3.571 2.769 -4.614 1.00 0.79 C ATOM 838 C MET A 52 2.070 2.894 -4.386 1.00 0.75 C ATOM 839 O MET A 52 1.638 2.956 -3.235 1.00 1.18 O ATOM 840 CB MET A 52 3.928 1.309 -4.879 1.00 1.14 C ATOM 841 CG MET A 52 5.423 1.162 -5.158 1.00 1.89 C ATOM 842 SD MET A 52 5.926 -0.493 -5.676 1.00 2.94 S ATOM 843 CE MET A 52 5.635 -1.403 -4.145 1.00 4.94 C ATOM 0 H MET A 52 4.249 2.587 -2.647 1.00 0.73 H new ATOM 0 HA MET A 52 3.872 3.363 -5.477 1.00 0.79 H new ATOM 0 HB2 MET A 52 3.652 0.700 -4.018 1.00 1.14 H new ATOM 0 HB3 MET A 52 3.356 0.938 -5.729 1.00 1.14 H new ATOM 0 HG2 MET A 52 5.707 1.874 -5.933 1.00 1.89 H new ATOM 0 HG3 MET A 52 5.976 1.432 -4.258 1.00 1.89 H new ATOM 0 HE1 MET A 52 6.043 -2.410 -4.237 1.00 4.94 H new ATOM 0 HE2 MET A 52 6.123 -0.888 -3.317 1.00 4.94 H new ATOM 0 HE3 MET A 52 4.563 -1.462 -3.955 1.00 4.94 H new ATOM 853 N CYS A 53 1.299 2.905 -5.477 1.00 0.61 N ATOM 854 CA CYS A 53 -0.156 2.979 -5.486 1.00 0.52 C ATOM 855 C CYS A 53 -0.641 2.027 -6.572 1.00 0.56 C ATOM 856 O CYS A 53 0.078 1.785 -7.539 1.00 0.61 O ATOM 857 CB CYS A 53 -0.634 4.398 -5.837 1.00 0.50 C ATOM 858 SG CYS A 53 0.259 5.734 -5.008 1.00 0.61 S ATOM 0 H CYS A 53 1.694 2.860 -6.416 1.00 0.61 H new ATOM 0 HA CYS A 53 -0.545 2.719 -4.502 1.00 0.52 H new ATOM 0 HB2 CYS A 53 -0.548 4.538 -6.915 1.00 0.50 H new ATOM 0 HB3 CYS A 53 -1.692 4.480 -5.589 1.00 0.50 H new ATOM 863 N CYS A 54 -1.862 1.523 -6.428 1.00 0.57 N ATOM 864 CA CYS A 54 -2.521 0.626 -7.366 1.00 0.56 C ATOM 865 C CYS A 54 -4.008 0.609 -6.992 1.00 0.62 C ATOM 866 O CYS A 54 -4.359 1.003 -5.874 1.00 0.59 O ATOM 867 CB CYS A 54 -1.876 -0.791 -7.366 1.00 0.56 C ATOM 868 SG CYS A 54 -1.678 -1.681 -5.790 1.00 0.54 S ATOM 0 H CYS A 54 -2.443 1.739 -5.618 1.00 0.57 H new ATOM 0 HA CYS A 54 -2.403 0.978 -8.391 1.00 0.56 H new ATOM 0 HB2 CYS A 54 -2.472 -1.422 -8.026 1.00 0.56 H new ATOM 0 HB3 CYS A 54 -0.888 -0.701 -7.818 1.00 0.56 H new ATOM 873 N ASN A 55 -4.805 -0.113 -7.785 1.00 0.62 N ATOM 874 CA ASN A 55 -6.209 -0.423 -7.522 1.00 0.54 C ATOM 875 C ASN A 55 -6.677 -1.749 -8.156 1.00 0.54 C ATOM 876 O ASN A 55 -7.333 -1.809 -9.191 1.00 0.58 O ATOM 877 CB ASN A 55 -7.049 0.712 -8.058 1.00 0.52 C ATOM 878 CG ASN A 55 -6.839 0.894 -9.562 1.00 0.58 C ATOM 879 OD1 ASN A 55 -5.756 0.683 -10.106 1.00 1.61 O ATOM 880 ND2 ASN A 55 -7.890 1.279 -10.263 1.00 1.60 N ATOM 0 H ASN A 55 -4.474 -0.513 -8.663 1.00 0.62 H new ATOM 0 HA ASN A 55 -6.324 -0.541 -6.445 1.00 0.54 H new ATOM 0 HB2 ASN A 55 -8.102 0.515 -7.857 1.00 0.52 H new ATOM 0 HB3 ASN A 55 -6.792 1.635 -7.538 1.00 0.52 H new ATOM 0 HD21 ASN A 55 -7.811 1.406 -11.272 1.00 1.60 H new ATOM 0 HD22 ASN A 55 -8.780 1.449 -9.795 1.00 1.60 H new ATOM 887 N THR A 56 -6.393 -2.839 -7.405 1.00 0.52 N ATOM 888 CA THR A 56 -6.560 -4.239 -7.805 1.00 0.51 C ATOM 889 C THR A 56 -6.561 -5.228 -6.614 1.00 0.48 C ATOM 890 O THR A 56 -5.883 -5.021 -5.605 1.00 0.46 O ATOM 891 CB THR A 56 -5.462 -4.602 -8.824 1.00 0.59 C ATOM 892 OG1 THR A 56 -4.274 -3.877 -8.562 1.00 0.63 O ATOM 893 CG2 THR A 56 -5.887 -4.250 -10.248 1.00 0.66 C ATOM 0 H THR A 56 -6.023 -2.752 -6.458 1.00 0.52 H new ATOM 0 HA THR A 56 -7.546 -4.336 -8.260 1.00 0.51 H new ATOM 0 HB THR A 56 -5.295 -5.675 -8.729 1.00 0.59 H new ATOM 0 HG1 THR A 56 -3.589 -4.123 -9.218 1.00 0.63 H new ATOM 0 HG21 THR A 56 -5.091 -4.518 -10.942 1.00 0.66 H new ATOM 0 HG22 THR A 56 -6.792 -4.800 -10.504 1.00 0.66 H new ATOM 0 HG23 THR A 56 -6.082 -3.180 -10.316 1.00 0.66 H new ATOM 901 N ASN A 57 -7.354 -6.308 -6.730 1.00 0.54 N ATOM 902 CA ASN A 57 -7.575 -7.298 -5.673 1.00 0.59 C ATOM 903 C ASN A 57 -6.267 -7.974 -5.294 1.00 0.62 C ATOM 904 O ASN A 57 -5.657 -8.622 -6.139 1.00 0.68 O ATOM 905 CB ASN A 57 -8.574 -8.375 -6.124 1.00 0.73 C ATOM 906 CG ASN A 57 -9.957 -7.799 -6.375 1.00 2.01 C ATOM 907 OD1 ASN A 57 -10.371 -7.629 -7.514 1.00 3.43 O ATOM 908 ND2 ASN A 57 -10.686 -7.474 -5.309 1.00 2.76 N ATOM 0 H ASN A 57 -7.870 -6.517 -7.585 1.00 0.54 H new ATOM 0 HA ASN A 57 -7.982 -6.769 -4.811 1.00 0.59 H new ATOM 0 HB2 ASN A 57 -8.208 -8.850 -7.034 1.00 0.73 H new ATOM 0 HB3 ASN A 57 -8.638 -9.152 -5.362 1.00 0.73 H new ATOM 0 HD21 ASN A 57 -11.616 -7.072 -5.430 1.00 2.76 H new ATOM 0 HD22 ASN A 57 -10.315 -7.627 -4.371 1.00 2.76 H new ATOM 915 N LYS A 58 -5.857 -7.853 -4.027 1.00 0.68 N ATOM 916 CA LYS A 58 -4.608 -8.435 -3.548 1.00 0.75 C ATOM 917 C LYS A 58 -3.423 -7.980 -4.405 1.00 0.73 C ATOM 918 O LYS A 58 -2.502 -8.752 -4.654 1.00 0.78 O ATOM 919 CB LYS A 58 -4.729 -9.965 -3.443 1.00 0.82 C ATOM 920 CG LYS A 58 -5.815 -10.358 -2.432 1.00 0.98 C ATOM 921 CD LYS A 58 -5.986 -11.882 -2.370 1.00 1.45 C ATOM 922 CE LYS A 58 -4.896 -12.589 -1.552 1.00 1.77 C ATOM 923 NZ LYS A 58 -4.987 -12.280 -0.110 1.00 2.16 N ATOM 0 H LYS A 58 -6.382 -7.351 -3.311 1.00 0.68 H new ATOM 0 HA LYS A 58 -4.410 -8.068 -2.541 1.00 0.75 H new ATOM 0 HB2 LYS A 58 -4.968 -10.383 -4.421 1.00 0.82 H new ATOM 0 HB3 LYS A 58 -3.772 -10.390 -3.139 1.00 0.82 H new ATOM 0 HG2 LYS A 58 -5.552 -9.978 -1.445 1.00 0.98 H new ATOM 0 HG3 LYS A 58 -6.761 -9.894 -2.711 1.00 0.98 H new ATOM 0 HD2 LYS A 58 -6.960 -12.113 -1.938 1.00 1.45 H new ATOM 0 HD3 LYS A 58 -5.984 -12.281 -3.384 1.00 1.45 H new ATOM 0 HE2 LYS A 58 -4.978 -13.666 -1.696 1.00 1.77 H new ATOM 0 HE3 LYS A 58 -3.916 -12.291 -1.924 1.00 1.77 H new ATOM 0 HZ1 LYS A 58 -4.496 -13.017 0.435 1.00 2.16 H new ATOM 0 HZ2 LYS A 58 -4.543 -11.358 0.076 1.00 2.16 H new ATOM 0 HZ3 LYS A 58 -5.986 -12.247 0.176 1.00 2.16 H new ATOM 937 N CYS A 59 -3.434 -6.707 -4.814 1.00 0.73 N ATOM 938 CA CYS A 59 -2.265 -6.074 -5.414 1.00 0.77 C ATOM 939 C CYS A 59 -1.101 -6.076 -4.427 1.00 0.93 C ATOM 940 O CYS A 59 -0.009 -6.541 -4.744 1.00 1.42 O ATOM 941 CB CYS A 59 -2.593 -4.626 -5.775 1.00 0.99 C ATOM 942 SG CYS A 59 -1.143 -3.653 -6.256 1.00 1.59 S ATOM 0 H CYS A 59 -4.247 -6.095 -4.738 1.00 0.73 H new ATOM 0 HA CYS A 59 -1.989 -6.632 -6.309 1.00 0.77 H new ATOM 0 HB2 CYS A 59 -3.313 -4.618 -6.593 1.00 0.99 H new ATOM 0 HB3 CYS A 59 -3.075 -4.148 -4.922 1.00 0.99 H new ATOM 947 N ASN A 60 -1.350 -5.518 -3.240 1.00 0.83 N ATOM 948 CA ASN A 60 -0.383 -5.392 -2.166 1.00 1.23 C ATOM 949 C ASN A 60 -0.847 -6.285 -1.033 1.00 2.12 C ATOM 950 O ASN A 60 -1.997 -6.131 -0.622 1.00 3.48 O ATOM 951 CB ASN A 60 -0.323 -3.936 -1.698 1.00 1.03 C ATOM 952 CG ASN A 60 0.419 -3.823 -0.370 1.00 1.60 C ATOM 953 OD1 ASN A 60 1.644 -3.861 -0.328 1.00 2.88 O ATOM 954 ND2 ASN A 60 -0.314 -3.664 0.728 1.00 1.43 N ATOM 0 H ASN A 60 -2.263 -5.131 -3.000 1.00 0.83 H new ATOM 0 HA ASN A 60 0.612 -5.685 -2.500 1.00 1.23 H new ATOM 0 HB2 ASN A 60 0.177 -3.328 -2.452 1.00 1.03 H new ATOM 0 HB3 ASN A 60 -1.334 -3.542 -1.589 1.00 1.03 H new ATOM 0 HD21 ASN A 60 0.141 -3.570 1.636 1.00 1.43 H new ATOM 0 HD22 ASN A 60 -1.332 -3.636 0.662 1.00 1.43 H new