USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 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 12 GLN : amide:sc= -0.526 X(o=-0.53,f=-0.96) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -23:sc= 0.681 USER MOD Single : A 10 HIS : no HD1:sc= -0.505 K(o=-0.51,f=-1.8) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.321 X(o=-0.32,f=-0.64) USER MOD Single : A 23 SER OG : rot 180:sc= 0.00628 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.728 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 36:sc= 0.027 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc=-0.00179 X(o=-0.0018,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 166:sc= -0.0056 (180deg=-0.124) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -9.872 -1.719 -8.862 1.00 0.00 N ATOM 2 CA THR A 6 -10.047 -1.506 -7.402 1.00 0.00 C ATOM 3 C THR A 6 -8.704 -1.271 -6.715 1.00 0.00 C ATOM 4 O THR A 6 -8.076 -2.207 -6.221 1.00 0.00 O ATOM 5 CB THR A 6 -10.734 -2.737 -6.810 1.00 0.00 C ATOM 6 OG1 THR A 6 -10.354 -3.908 -7.508 1.00 0.00 O ATOM 7 CG2 THR A 6 -12.245 -2.652 -6.844 1.00 0.00 C ATOM 0 HA THR A 6 -10.659 -0.619 -7.240 1.00 0.00 H new ATOM 0 HB THR A 6 -10.411 -2.776 -5.770 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.053 -3.668 -8.409 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.670 -3.557 -6.409 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.574 -1.785 -6.271 1.00 0.00 H new ATOM 0 HG23 THR A 6 -12.581 -2.553 -7.876 1.00 0.00 H new ATOM 15 N CYS A 7 -8.272 -0.015 -6.689 1.00 0.00 N ATOM 16 CA CYS A 7 -7.004 0.346 -6.063 1.00 0.00 C ATOM 17 C CYS A 7 -6.974 -0.073 -4.601 1.00 0.00 C ATOM 18 O CYS A 7 -7.971 0.032 -3.886 1.00 0.00 O ATOM 19 CB CYS A 7 -6.760 1.852 -6.180 1.00 0.00 C ATOM 20 SG CYS A 7 -5.883 2.348 -7.699 1.00 0.00 S ATOM 0 H CYS A 7 -8.781 0.771 -7.094 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.210 -0.185 -6.588 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.719 2.369 -6.142 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.184 2.184 -5.316 1.00 0.00 H new ATOM 25 N ILE A 8 -5.819 -0.560 -4.174 1.00 0.00 N ATOM 26 CA ILE A 8 -5.627 -1.014 -2.813 1.00 0.00 C ATOM 27 C ILE A 8 -5.394 0.162 -1.865 1.00 0.00 C ATOM 28 O ILE A 8 -5.120 1.280 -2.301 1.00 0.00 O ATOM 29 CB ILE A 8 -4.435 -1.996 -2.759 1.00 0.00 C ATOM 30 CG1 ILE A 8 -4.855 -3.306 -2.100 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.236 -1.384 -2.050 1.00 0.00 C ATOM 32 CD1 ILE A 8 -4.642 -4.514 -2.983 1.00 0.00 C ATOM 0 H ILE A 8 -4.992 -0.650 -4.764 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.532 -1.526 -2.487 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.128 -2.208 -3.783 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.292 -3.436 -1.176 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.908 -3.246 -1.826 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.418 -2.104 -2.032 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.918 -0.487 -2.581 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.512 -1.122 -1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.961 -5.412 -2.454 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.226 -4.404 -3.897 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.585 -4.598 -3.236 1.00 0.00 H new ATOM 44 N GLY A 9 -5.506 -0.101 -0.567 1.00 0.00 N ATOM 45 CA GLY A 9 -5.305 0.943 0.422 1.00 0.00 C ATOM 46 C GLY A 9 -3.983 0.806 1.151 1.00 0.00 C ATOM 47 O GLY A 9 -3.033 1.534 0.868 1.00 0.00 O ATOM 0 H GLY A 9 -5.732 -1.018 -0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.347 1.916 -0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.120 0.915 1.146 1.00 0.00 H new ATOM 51 N HIS A 10 -3.922 -0.132 2.091 1.00 0.00 N ATOM 52 CA HIS A 10 -2.705 -0.363 2.861 1.00 0.00 C ATOM 53 C HIS A 10 -2.801 -1.661 3.657 1.00 0.00 C ATOM 54 O HIS A 10 -3.782 -1.898 4.362 1.00 0.00 O ATOM 55 CB HIS A 10 -2.445 0.811 3.808 1.00 0.00 C ATOM 56 CG HIS A 10 -3.615 1.149 4.679 1.00 0.00 C ATOM 57 ND1 HIS A 10 -4.816 1.609 4.181 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.764 1.089 6.023 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.653 1.821 5.181 1.00 0.00 C ATOM 60 NE2 HIS A 10 -5.039 1.513 6.310 1.00 0.00 N ATOM 0 H HIS A 10 -4.700 -0.744 2.338 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.874 -0.448 2.161 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.589 0.575 4.440 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.175 1.688 3.220 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.020 0.768 6.737 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.666 2.184 5.091 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.446 1.579 7.243 1.00 0.00 H new ATOM 69 N TYR A 11 -1.775 -2.498 3.538 1.00 0.00 N ATOM 70 CA TYR A 11 -1.742 -3.773 4.246 1.00 0.00 C ATOM 71 C TYR A 11 -2.933 -4.638 3.850 1.00 0.00 C ATOM 72 O TYR A 11 -3.753 -5.013 4.690 1.00 0.00 O ATOM 73 CB TYR A 11 -1.737 -3.542 5.758 1.00 0.00 C ATOM 74 CG TYR A 11 -0.446 -2.946 6.270 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.110 -1.626 5.990 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.436 -3.701 7.030 1.00 0.00 C ATOM 77 CE1 TYR A 11 1.069 -1.078 6.454 1.00 0.00 C ATOM 78 CE2 TYR A 11 1.619 -3.159 7.498 1.00 0.00 C ATOM 79 CZ TYR A 11 1.930 -1.847 7.207 1.00 0.00 C ATOM 80 OH TYR A 11 3.106 -1.304 7.671 1.00 0.00 O ATOM 0 H TYR A 11 -0.956 -2.316 2.958 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.827 -4.296 3.968 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.563 -2.880 6.020 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.916 -4.491 6.264 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.782 -1.020 5.400 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.195 -4.728 7.260 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.316 -0.051 6.228 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.296 -3.760 8.088 1.00 0.00 H new ATOM 0 HH TYR A 11 3.597 -1.978 8.185 1.00 0.00 H new ATOM 90 N GLN A 12 -3.023 -4.952 2.562 1.00 0.00 N ATOM 91 CA GLN A 12 -4.114 -5.772 2.050 1.00 0.00 C ATOM 92 C GLN A 12 -3.651 -7.206 1.812 1.00 0.00 C ATOM 93 O GLN A 12 -2.462 -7.460 1.635 1.00 0.00 O ATOM 94 CB GLN A 12 -4.662 -5.173 0.752 1.00 0.00 C ATOM 95 CG GLN A 12 -6.174 -5.015 0.746 1.00 0.00 C ATOM 96 CD GLN A 12 -6.898 -6.333 0.559 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.494 -6.867 1.494 1.00 0.00 O ATOM 98 NE2 GLN A 12 -6.852 -6.868 -0.657 1.00 0.00 N ATOM 0 H GLN A 12 -2.353 -4.651 1.854 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.908 -5.788 2.797 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.202 -4.198 0.589 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.368 -5.808 -0.084 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.492 -4.560 1.684 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.461 -4.331 -0.053 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.347 -6.392 -1.405 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.322 -7.754 -0.842 1.00 0.00 H new ATOM 107 N LYS A 13 -4.596 -8.137 1.808 1.00 0.00 N ATOM 108 CA LYS A 13 -4.278 -9.545 1.594 1.00 0.00 C ATOM 109 C LYS A 13 -4.080 -9.839 0.110 1.00 0.00 C ATOM 110 O LYS A 13 -5.005 -9.703 -0.691 1.00 0.00 O ATOM 111 CB LYS A 13 -5.391 -10.431 2.157 1.00 0.00 C ATOM 112 CG LYS A 13 -4.881 -11.707 2.808 1.00 0.00 C ATOM 113 CD LYS A 13 -5.860 -12.233 3.845 1.00 0.00 C ATOM 114 CE LYS A 13 -5.204 -13.248 4.767 1.00 0.00 C ATOM 115 NZ LYS A 13 -6.179 -14.256 5.268 1.00 0.00 N ATOM 0 H LYS A 13 -5.588 -7.944 1.950 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.347 -9.765 2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.962 -9.861 2.891 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.078 -10.693 1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.717 -12.466 2.043 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.917 -11.516 3.280 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.248 -11.402 4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.711 -12.693 3.343 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.399 -13.755 4.235 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.750 -12.730 5.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.692 -14.929 5.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.934 -13.775 5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.593 -14.768 4.463 1.00 0.00 H new ATOM 129 N CYS A 14 -2.865 -10.241 -0.249 1.00 0.00 N ATOM 130 CA CYS A 14 -2.540 -10.555 -1.635 1.00 0.00 C ATOM 131 C CYS A 14 -3.032 -11.952 -2.006 1.00 0.00 C ATOM 132 O CYS A 14 -3.529 -12.174 -3.109 1.00 0.00 O ATOM 133 CB CYS A 14 -1.029 -10.456 -1.862 1.00 0.00 C ATOM 134 SG CYS A 14 -0.493 -8.897 -2.642 1.00 0.00 S ATOM 0 H CYS A 14 -2.088 -10.357 0.402 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.044 -9.830 -2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.521 -10.564 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.711 -11.290 -2.487 1.00 0.00 H new ATOM 139 N VAL A 15 -2.889 -12.890 -1.074 1.00 0.00 N ATOM 140 CA VAL A 15 -3.318 -14.265 -1.302 1.00 0.00 C ATOM 141 C VAL A 15 -4.836 -14.355 -1.417 1.00 0.00 C ATOM 142 O VAL A 15 -5.566 -13.739 -0.640 1.00 0.00 O ATOM 143 CB VAL A 15 -2.846 -15.197 -0.171 1.00 0.00 C ATOM 144 CG1 VAL A 15 -3.123 -16.649 -0.524 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.367 -14.982 0.115 1.00 0.00 C ATOM 0 H VAL A 15 -2.480 -12.723 -0.155 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.864 -14.585 -2.240 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.406 -14.955 0.732 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.782 -17.292 0.288 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.194 -16.789 -0.673 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.592 -16.908 -1.440 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.051 -15.649 0.917 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.788 -15.195 -0.784 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.201 -13.948 0.417 1.00 0.00 H new ATOM 155 N ASN A 16 -5.306 -15.128 -2.391 1.00 0.00 N ATOM 156 CA ASN A 16 -6.738 -15.300 -2.609 1.00 0.00 C ATOM 157 C ASN A 16 -7.413 -13.959 -2.885 1.00 0.00 C ATOM 158 O ASN A 16 -8.579 -13.759 -2.546 1.00 0.00 O ATOM 159 CB ASN A 16 -7.383 -15.968 -1.394 1.00 0.00 C ATOM 160 CG ASN A 16 -6.795 -17.336 -1.106 1.00 0.00 C ATOM 161 OD1 ASN A 16 -6.516 -18.109 -2.021 1.00 0.00 O ATOM 162 ND2 ASN A 16 -6.603 -17.640 0.172 1.00 0.00 N ATOM 0 H ASN A 16 -4.716 -15.645 -3.042 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.873 -15.940 -3.481 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.254 -15.329 -0.520 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.456 -16.065 -1.563 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.209 -18.546 0.427 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.849 -16.968 0.899 1.00 0.00 H new ATOM 169 N ALA A 17 -6.670 -13.045 -3.501 1.00 0.00 N ATOM 170 CA ALA A 17 -7.196 -11.724 -3.822 1.00 0.00 C ATOM 171 C ALA A 17 -6.698 -11.252 -5.183 1.00 0.00 C ATOM 172 O ALA A 17 -5.599 -11.608 -5.611 1.00 0.00 O ATOM 173 CB ALA A 17 -6.810 -10.727 -2.740 1.00 0.00 C ATOM 0 H ALA A 17 -5.703 -13.195 -3.787 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.283 -11.792 -3.867 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.209 -9.744 -2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.220 -11.051 -1.784 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.724 -10.670 -2.668 1.00 0.00 H new ATOM 179 N ASP A 18 -7.512 -10.448 -5.859 1.00 0.00 N ATOM 180 CA ASP A 18 -7.153 -9.926 -7.174 1.00 0.00 C ATOM 181 C ASP A 18 -7.215 -8.402 -7.188 1.00 0.00 C ATOM 182 O ASP A 18 -7.618 -7.796 -8.182 1.00 0.00 O ATOM 183 CB ASP A 18 -8.087 -10.496 -8.243 1.00 0.00 C ATOM 184 CG ASP A 18 -7.552 -10.290 -9.648 1.00 0.00 C ATOM 185 OD1 ASP A 18 -6.317 -10.352 -9.827 1.00 0.00 O ATOM 186 OD2 ASP A 18 -8.367 -10.066 -10.567 1.00 0.00 O ATOM 0 H ASP A 18 -8.424 -10.144 -5.519 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.130 -10.233 -7.394 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -8.231 -11.562 -8.065 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -9.065 -10.023 -8.157 1.00 0.00 H new ATOM 191 N LYS A 19 -6.813 -7.788 -6.080 1.00 0.00 N ATOM 192 CA LYS A 19 -6.823 -6.334 -5.967 1.00 0.00 C ATOM 193 C LYS A 19 -5.446 -5.753 -6.291 1.00 0.00 C ATOM 194 O LYS A 19 -4.444 -6.146 -5.694 1.00 0.00 O ATOM 195 CB LYS A 19 -7.245 -5.917 -4.556 1.00 0.00 C ATOM 196 CG LYS A 19 -7.644 -4.454 -4.449 1.00 0.00 C ATOM 197 CD LYS A 19 -8.002 -4.079 -3.019 1.00 0.00 C ATOM 198 CE LYS A 19 -9.469 -4.347 -2.721 1.00 0.00 C ATOM 199 NZ LYS A 19 -9.642 -5.232 -1.535 1.00 0.00 N ATOM 0 H LYS A 19 -6.477 -8.274 -5.249 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.542 -5.942 -6.687 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.082 -6.538 -4.238 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.423 -6.112 -3.867 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.824 -3.825 -4.797 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.495 -4.259 -5.102 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.380 -4.646 -2.327 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.783 -3.024 -2.853 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.983 -3.402 -2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.938 -4.809 -3.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.656 -5.391 -1.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.174 -6.144 -1.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.217 -4.780 -0.700 1.00 0.00 H new ATOM 213 N PRO A 20 -5.375 -4.807 -7.246 1.00 0.00 N ATOM 214 CA PRO A 20 -4.110 -4.179 -7.641 1.00 0.00 C ATOM 215 C PRO A 20 -3.553 -3.260 -6.559 1.00 0.00 C ATOM 216 O PRO A 20 -4.276 -2.435 -5.997 1.00 0.00 O ATOM 217 CB PRO A 20 -4.485 -3.374 -8.886 1.00 0.00 C ATOM 218 CG PRO A 20 -5.936 -3.086 -8.727 1.00 0.00 C ATOM 219 CD PRO A 20 -6.518 -4.275 -8.014 1.00 0.00 C ATOM 0 HA PRO A 20 -3.327 -4.918 -7.815 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -3.904 -2.454 -8.953 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.291 -3.940 -9.797 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.092 -2.172 -8.154 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.413 -2.940 -9.696 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.342 -3.988 -7.361 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.909 -5.012 -8.715 1.00 0.00 H new ATOM 227 N CYS A 21 -2.262 -3.405 -6.273 1.00 0.00 N ATOM 228 CA CYS A 21 -1.606 -2.587 -5.259 1.00 0.00 C ATOM 229 C CYS A 21 -1.251 -1.212 -5.817 1.00 0.00 C ATOM 230 O CYS A 21 -0.202 -1.034 -6.436 1.00 0.00 O ATOM 231 CB CYS A 21 -0.344 -3.287 -4.749 1.00 0.00 C ATOM 232 SG CYS A 21 -0.122 -3.197 -2.942 1.00 0.00 S ATOM 0 H CYS A 21 -1.650 -4.081 -6.729 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.299 -2.454 -4.429 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.376 -4.335 -5.049 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.526 -2.843 -5.234 1.00 0.00 H new ATOM 237 N CYS A 22 -2.132 -0.243 -5.591 1.00 0.00 N ATOM 238 CA CYS A 22 -1.913 1.117 -6.070 1.00 0.00 C ATOM 239 C CYS A 22 -1.055 1.909 -5.088 1.00 0.00 C ATOM 240 O CYS A 22 -0.614 1.383 -4.067 1.00 0.00 O ATOM 241 CB CYS A 22 -3.251 1.827 -6.282 1.00 0.00 C ATOM 242 SG CYS A 22 -4.212 1.195 -7.695 1.00 0.00 S ATOM 0 H CYS A 22 -3.004 -0.374 -5.079 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.385 1.059 -7.022 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.850 1.729 -5.376 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.066 2.891 -6.429 1.00 0.00 H new ATOM 247 N SER A 23 -0.821 3.178 -5.406 1.00 0.00 N ATOM 248 CA SER A 23 -0.017 4.046 -4.554 1.00 0.00 C ATOM 249 C SER A 23 -0.885 5.107 -3.884 1.00 0.00 C ATOM 250 O SER A 23 -2.084 5.199 -4.148 1.00 0.00 O ATOM 251 CB SER A 23 1.091 4.716 -5.370 1.00 0.00 C ATOM 252 OG SER A 23 0.807 4.662 -6.758 1.00 0.00 O ATOM 0 H SER A 23 -1.177 3.628 -6.249 1.00 0.00 H new ATOM 0 HA SER A 23 0.437 3.430 -3.777 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.199 5.755 -5.058 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.042 4.223 -5.171 1.00 0.00 H new ATOM 0 HG SER A 23 1.529 5.098 -7.257 1.00 0.00 H new ATOM 258 N LYS A 24 -0.272 5.905 -3.017 1.00 0.00 N ATOM 259 CA LYS A 24 -0.989 6.961 -2.310 1.00 0.00 C ATOM 260 C LYS A 24 -0.039 8.078 -1.889 1.00 0.00 C ATOM 261 O LYS A 24 1.180 7.932 -1.970 1.00 0.00 O ATOM 262 CB LYS A 24 -1.699 6.390 -1.081 1.00 0.00 C ATOM 263 CG LYS A 24 -3.109 5.899 -1.365 1.00 0.00 C ATOM 264 CD LYS A 24 -4.094 6.385 -0.313 1.00 0.00 C ATOM 265 CE LYS A 24 -5.532 6.182 -0.761 1.00 0.00 C ATOM 266 NZ LYS A 24 -6.405 7.320 -0.360 1.00 0.00 N ATOM 0 H LYS A 24 0.720 5.841 -2.786 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.732 7.378 -2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.109 5.564 -0.682 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.739 7.156 -0.307 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.425 6.247 -2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.116 4.809 -1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.924 5.850 0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.920 7.442 -0.111 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.562 6.066 -1.844 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.919 5.258 -0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.377 7.143 -0.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.397 7.415 0.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.051 8.198 -0.791 1.00 0.00 H new ATOM 280 N THR A 25 -0.608 9.193 -1.441 1.00 0.00 N ATOM 281 CA THR A 25 0.189 10.335 -1.007 1.00 0.00 C ATOM 282 C THR A 25 -0.418 10.981 0.234 1.00 0.00 C ATOM 283 O THR A 25 -1.638 11.095 0.353 1.00 0.00 O ATOM 284 CB THR A 25 0.297 11.365 -2.131 1.00 0.00 C ATOM 285 OG1 THR A 25 1.082 12.472 -1.723 1.00 0.00 O ATOM 286 CG2 THR A 25 -1.043 11.898 -2.588 1.00 0.00 C ATOM 0 H THR A 25 -1.616 9.330 -1.369 1.00 0.00 H new ATOM 0 HA THR A 25 1.187 9.976 -0.757 1.00 0.00 H new ATOM 0 HB THR A 25 0.761 10.835 -2.963 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.141 13.119 -2.456 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.892 12.624 -3.387 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.656 11.075 -2.956 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.548 12.380 -1.751 1.00 0.00 H new ATOM 294 N VAL A 26 0.442 11.404 1.155 1.00 0.00 N ATOM 295 CA VAL A 26 -0.009 12.039 2.386 1.00 0.00 C ATOM 296 C VAL A 26 -0.019 13.558 2.248 1.00 0.00 C ATOM 297 O VAL A 26 0.831 14.135 1.569 1.00 0.00 O ATOM 298 CB VAL A 26 0.883 11.650 3.579 1.00 0.00 C ATOM 299 CG1 VAL A 26 0.282 12.152 4.882 1.00 0.00 C ATOM 300 CG2 VAL A 26 1.089 10.143 3.624 1.00 0.00 C ATOM 0 H VAL A 26 1.455 11.318 1.071 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.023 11.686 2.571 1.00 0.00 H new ATOM 0 HB VAL A 26 1.857 12.123 3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.927 11.867 5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.193 13.238 4.847 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.705 11.711 5.021 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.722 9.888 4.474 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.124 9.647 3.728 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.569 9.814 2.702 1.00 0.00 H new ATOM 310 N ARG A 27 -0.986 14.199 2.895 1.00 0.00 N ATOM 311 CA ARG A 27 -1.106 15.651 2.845 1.00 0.00 C ATOM 312 C ARG A 27 -1.311 16.231 4.241 1.00 0.00 C ATOM 313 O ARG A 27 -2.359 16.037 4.856 1.00 0.00 O ATOM 314 CB ARG A 27 -2.269 16.056 1.937 1.00 0.00 C ATOM 315 CG ARG A 27 -3.578 15.365 2.282 1.00 0.00 C ATOM 316 CD ARG A 27 -4.446 15.169 1.050 1.00 0.00 C ATOM 317 NE ARG A 27 -5.725 14.543 1.376 1.00 0.00 N ATOM 318 CZ ARG A 27 -6.767 14.510 0.548 1.00 0.00 C ATOM 319 NH1 ARG A 27 -6.685 15.064 -0.654 1.00 0.00 N ATOM 320 NH2 ARG A 27 -7.894 13.920 0.925 1.00 0.00 N ATOM 0 H ARG A 27 -1.698 13.736 3.460 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.178 16.052 2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.410 17.135 2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.009 15.828 0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.370 14.398 2.740 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.120 15.957 3.020 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.625 16.134 0.575 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.914 14.552 0.326 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.826 14.105 2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.820 15.518 -0.948 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.486 15.036 -1.284 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.962 13.492 1.849 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.693 13.894 0.291 1.00 0.00 H new ATOM 334 N TYR A 28 -0.301 16.939 4.735 1.00 0.00 N ATOM 335 CA TYR A 28 -0.370 17.546 6.059 1.00 0.00 C ATOM 336 C TYR A 28 0.471 18.817 6.119 1.00 0.00 C ATOM 337 O TYR A 28 1.687 18.762 6.299 1.00 0.00 O ATOM 338 CB TYR A 28 0.106 16.556 7.123 1.00 0.00 C ATOM 339 CG TYR A 28 -0.664 16.645 8.421 1.00 0.00 C ATOM 340 CD1 TYR A 28 -1.839 15.927 8.605 1.00 0.00 C ATOM 341 CD2 TYR A 28 -0.217 17.448 9.462 1.00 0.00 C ATOM 342 CE1 TYR A 28 -2.546 16.006 9.789 1.00 0.00 C ATOM 343 CE2 TYR A 28 -0.919 17.532 10.650 1.00 0.00 C ATOM 344 CZ TYR A 28 -2.082 16.810 10.808 1.00 0.00 C ATOM 345 OH TYR A 28 -2.783 16.892 11.989 1.00 0.00 O ATOM 0 H TYR A 28 0.574 17.107 4.239 1.00 0.00 H new ATOM 0 HA TYR A 28 -1.409 17.809 6.256 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.021 15.543 6.729 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.163 16.732 7.324 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.206 15.296 7.809 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.694 18.016 9.342 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.458 15.441 9.916 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.558 18.161 11.450 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.320 17.500 12.602 1.00 0.00 H new ATOM 355 N GLY A 29 -0.187 19.962 5.966 1.00 0.00 N ATOM 356 CA GLY A 29 0.516 21.232 6.006 1.00 0.00 C ATOM 357 C GLY A 29 1.450 21.414 4.827 1.00 0.00 C ATOM 358 O GLY A 29 1.008 21.470 3.679 1.00 0.00 O ATOM 0 H GLY A 29 -1.193 20.033 5.815 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.210 22.045 6.020 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.087 21.299 6.932 1.00 0.00 H new ATOM 362 N ASP A 30 2.746 21.508 5.110 1.00 0.00 N ATOM 363 CA ASP A 30 3.745 21.686 4.062 1.00 0.00 C ATOM 364 C ASP A 30 4.533 20.399 3.837 1.00 0.00 C ATOM 365 O ASP A 30 4.976 20.119 2.723 1.00 0.00 O ATOM 366 CB ASP A 30 4.700 22.824 4.429 1.00 0.00 C ATOM 367 CG ASP A 30 5.322 22.638 5.800 1.00 0.00 C ATOM 368 OD1 ASP A 30 6.126 21.699 5.964 1.00 0.00 O ATOM 369 OD2 ASP A 30 5.004 23.434 6.708 1.00 0.00 O ATOM 0 H ASP A 30 3.128 21.464 6.055 1.00 0.00 H new ATOM 0 HA ASP A 30 3.226 21.939 3.138 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.490 22.887 3.680 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.160 23.770 4.404 1.00 0.00 H new ATOM 374 N SER A 31 4.701 19.621 4.900 1.00 0.00 N ATOM 375 CA SER A 31 5.435 18.363 4.817 1.00 0.00 C ATOM 376 C SER A 31 4.680 17.347 3.966 1.00 0.00 C ATOM 377 O SER A 31 3.915 16.535 4.486 1.00 0.00 O ATOM 378 CB SER A 31 5.675 17.796 6.217 1.00 0.00 C ATOM 379 OG SER A 31 6.582 18.604 6.947 1.00 0.00 O ATOM 0 H SER A 31 4.340 19.838 5.829 1.00 0.00 H new ATOM 0 HA SER A 31 6.396 18.562 4.343 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.728 17.731 6.753 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.068 16.782 6.140 1.00 0.00 H new ATOM 0 HG SER A 31 6.432 19.547 6.725 1.00 0.00 H new ATOM 385 N LYS A 32 4.900 17.398 2.657 1.00 0.00 N ATOM 386 CA LYS A 32 4.242 16.481 1.734 1.00 0.00 C ATOM 387 C LYS A 32 5.194 15.371 1.301 1.00 0.00 C ATOM 388 O LYS A 32 6.392 15.598 1.130 1.00 0.00 O ATOM 389 CB LYS A 32 3.726 17.240 0.509 1.00 0.00 C ATOM 390 CG LYS A 32 2.213 17.199 0.361 1.00 0.00 C ATOM 391 CD LYS A 32 1.793 17.207 -1.102 1.00 0.00 C ATOM 392 CE LYS A 32 1.017 18.466 -1.455 1.00 0.00 C ATOM 393 NZ LYS A 32 -0.111 18.181 -2.383 1.00 0.00 N ATOM 0 H LYS A 32 5.529 18.065 2.211 1.00 0.00 H new ATOM 0 HA LYS A 32 3.397 16.027 2.251 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.048 18.279 0.573 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.182 16.820 -0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.823 16.305 0.847 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.774 18.056 0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.677 17.134 -1.735 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.179 16.330 -1.310 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.631 18.922 -0.543 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.690 19.191 -1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.615 19.065 -2.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.259 17.769 -3.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.767 17.509 -1.936 1.00 0.00 H new ATOM 407 N ASN A 33 4.654 14.169 1.124 1.00 0.00 N ATOM 408 CA ASN A 33 5.457 13.025 0.711 1.00 0.00 C ATOM 409 C ASN A 33 4.580 11.929 0.113 1.00 0.00 C ATOM 410 O ASN A 33 3.502 11.634 0.629 1.00 0.00 O ATOM 411 CB ASN A 33 6.244 12.471 1.900 1.00 0.00 C ATOM 412 CG ASN A 33 7.611 11.952 1.499 1.00 0.00 C ATOM 413 OD1 ASN A 33 7.863 10.747 1.524 1.00 0.00 O ATOM 414 ND2 ASN A 33 8.503 12.861 1.123 1.00 0.00 N ATOM 0 H ASN A 33 3.664 13.963 1.260 1.00 0.00 H new ATOM 0 HA ASN A 33 6.156 13.363 -0.054 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.361 13.253 2.650 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.675 11.666 2.365 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.439 12.571 0.840 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.252 13.850 1.117 1.00 0.00 H new ATOM 421 N VAL A 34 5.050 11.330 -0.976 1.00 0.00 N ATOM 422 CA VAL A 34 4.309 10.265 -1.642 1.00 0.00 C ATOM 423 C VAL A 34 4.900 8.899 -1.314 1.00 0.00 C ATOM 424 O VAL A 34 6.031 8.799 -0.840 1.00 0.00 O ATOM 425 CB VAL A 34 4.306 10.457 -3.171 1.00 0.00 C ATOM 426 CG1 VAL A 34 3.511 11.695 -3.554 1.00 0.00 C ATOM 427 CG2 VAL A 34 5.730 10.543 -3.700 1.00 0.00 C ATOM 0 H VAL A 34 5.940 11.564 -1.416 1.00 0.00 H new ATOM 0 HA VAL A 34 3.284 10.313 -1.275 1.00 0.00 H new ATOM 0 HB VAL A 34 3.825 9.591 -3.626 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.521 11.813 -4.638 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.482 11.588 -3.210 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.959 12.573 -3.089 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.709 10.678 -4.781 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.239 11.389 -3.238 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.263 9.623 -3.460 1.00 0.00 H new ATOM 437 N ARG A 35 4.127 7.847 -1.567 1.00 0.00 N ATOM 438 CA ARG A 35 4.577 6.487 -1.296 1.00 0.00 C ATOM 439 C ARG A 35 3.781 5.472 -2.110 1.00 0.00 C ATOM 440 O ARG A 35 2.683 5.764 -2.584 1.00 0.00 O ATOM 441 CB ARG A 35 4.452 6.173 0.195 1.00 0.00 C ATOM 442 CG ARG A 35 3.034 6.299 0.727 1.00 0.00 C ATOM 443 CD ARG A 35 2.775 5.315 1.858 1.00 0.00 C ATOM 444 NE ARG A 35 1.349 5.155 2.130 1.00 0.00 N ATOM 445 CZ ARG A 35 0.635 5.999 2.873 1.00 0.00 C ATOM 446 NH1 ARG A 35 1.209 7.066 3.416 1.00 0.00 N ATOM 447 NH2 ARG A 35 -0.657 5.776 3.073 1.00 0.00 N ATOM 0 H ARG A 35 3.187 7.911 -1.959 1.00 0.00 H new ATOM 0 HA ARG A 35 5.624 6.416 -1.590 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.810 5.159 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.102 6.845 0.755 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.866 7.316 1.082 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.324 6.122 -0.081 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.206 4.347 1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.280 5.660 2.761 1.00 0.00 H new ATOM 0 HE ARG A 35 0.871 4.349 1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.202 7.243 3.265 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.657 7.709 3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.104 4.958 2.658 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.204 6.422 3.642 1.00 0.00 H new ATOM 461 N LYS A 36 4.343 4.277 -2.264 1.00 0.00 N ATOM 462 CA LYS A 36 3.690 3.212 -3.017 1.00 0.00 C ATOM 463 C LYS A 36 3.590 1.947 -2.165 1.00 0.00 C ATOM 464 O LYS A 36 4.020 1.937 -1.013 1.00 0.00 O ATOM 465 CB LYS A 36 4.465 2.934 -4.308 1.00 0.00 C ATOM 466 CG LYS A 36 3.622 2.303 -5.406 1.00 0.00 C ATOM 467 CD LYS A 36 3.753 3.062 -6.717 1.00 0.00 C ATOM 468 CE LYS A 36 5.060 2.737 -7.422 1.00 0.00 C ATOM 469 NZ LYS A 36 5.053 1.366 -8.003 1.00 0.00 N ATOM 0 H LYS A 36 5.251 4.022 -1.876 1.00 0.00 H new ATOM 0 HA LYS A 36 2.681 3.529 -3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.885 3.870 -4.677 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.304 2.275 -4.083 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.929 1.267 -5.552 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.577 2.285 -5.098 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.915 2.812 -7.368 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.699 4.134 -6.525 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.236 3.465 -8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.885 2.828 -6.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.847 1.266 -8.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.149 0.665 -7.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.158 1.207 -8.508 1.00 0.00 H new ATOM 483 N PHE A 37 3.011 0.886 -2.724 1.00 0.00 N ATOM 484 CA PHE A 37 2.855 -0.367 -1.988 1.00 0.00 C ATOM 485 C PHE A 37 3.372 -1.561 -2.787 1.00 0.00 C ATOM 486 O PHE A 37 3.341 -1.562 -4.018 1.00 0.00 O ATOM 487 CB PHE A 37 1.386 -0.582 -1.621 1.00 0.00 C ATOM 488 CG PHE A 37 0.899 0.344 -0.543 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.666 1.683 -0.817 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.678 -0.121 0.742 1.00 0.00 C ATOM 491 CE1 PHE A 37 0.221 2.539 0.172 1.00 0.00 C ATOM 492 CE2 PHE A 37 0.233 0.730 1.736 1.00 0.00 C ATOM 493 CZ PHE A 37 0.004 2.062 1.450 1.00 0.00 C ATOM 0 H PHE A 37 2.645 0.868 -3.676 1.00 0.00 H new ATOM 0 HA PHE A 37 3.451 -0.292 -1.078 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.773 -0.445 -2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.248 -1.613 -1.294 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.834 2.061 -1.815 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.855 -1.161 0.971 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.043 3.580 -0.054 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.065 0.354 2.734 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.344 2.729 2.224 1.00 0.00 H new ATOM 503 N ILE A 38 3.843 -2.579 -2.070 1.00 0.00 N ATOM 504 CA ILE A 38 4.367 -3.790 -2.693 1.00 0.00 C ATOM 505 C ILE A 38 3.611 -5.022 -2.210 1.00 0.00 C ATOM 506 O ILE A 38 3.077 -5.037 -1.101 1.00 0.00 O ATOM 507 CB ILE A 38 5.866 -3.985 -2.387 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.154 -3.671 -0.916 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.717 -3.117 -3.303 1.00 0.00 C ATOM 510 CD1 ILE A 38 7.625 -3.729 -0.558 1.00 0.00 C ATOM 0 H ILE A 38 3.872 -2.588 -1.050 1.00 0.00 H new ATOM 0 HA ILE A 38 4.234 -3.670 -3.768 1.00 0.00 H new ATOM 0 HB ILE A 38 6.126 -5.027 -2.572 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.772 -2.677 -0.684 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.608 -4.377 -0.289 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.771 -3.269 -3.072 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.530 -3.391 -4.341 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.460 -2.068 -3.153 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.752 -3.496 0.499 1.00 0.00 H new ATOM 0 HD12 ILE A 38 8.009 -4.730 -0.757 1.00 0.00 H new ATOM 0 HD13 ILE A 38 8.174 -3.004 -1.158 1.00 0.00 H new ATOM 522 N CYS A 39 3.576 -6.057 -3.042 1.00 0.00 N ATOM 523 CA CYS A 39 2.892 -7.296 -2.692 1.00 0.00 C ATOM 524 C CYS A 39 3.899 -8.361 -2.268 1.00 0.00 C ATOM 525 O CYS A 39 4.423 -9.100 -3.102 1.00 0.00 O ATOM 526 CB CYS A 39 2.059 -7.799 -3.875 1.00 0.00 C ATOM 527 SG CYS A 39 1.234 -9.399 -3.584 1.00 0.00 S ATOM 0 H CYS A 39 4.013 -6.062 -3.963 1.00 0.00 H new ATOM 0 HA CYS A 39 2.224 -7.095 -1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.303 -7.052 -4.116 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.706 -7.890 -4.747 1.00 0.00 H new ATOM 532 N ASP A 40 4.169 -8.431 -0.969 1.00 0.00 N ATOM 533 CA ASP A 40 5.117 -9.402 -0.437 1.00 0.00 C ATOM 534 C ASP A 40 4.435 -10.738 -0.160 1.00 0.00 C ATOM 535 O ASP A 40 3.617 -10.851 0.754 1.00 0.00 O ATOM 536 CB ASP A 40 5.762 -8.868 0.845 1.00 0.00 C ATOM 537 CG ASP A 40 7.263 -9.074 0.866 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.702 -10.243 0.846 1.00 0.00 O ATOM 539 OD2 ASP A 40 8.000 -8.066 0.902 1.00 0.00 O ATOM 0 H ASP A 40 3.745 -7.827 -0.265 1.00 0.00 H new ATOM 0 HA ASP A 40 5.892 -9.561 -1.186 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.543 -7.805 0.943 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.318 -9.366 1.707 1.00 0.00 H new ATOM 544 N ARG A 41 4.777 -11.747 -0.954 1.00 0.00 N ATOM 545 CA ARG A 41 4.200 -13.077 -0.795 1.00 0.00 C ATOM 546 C ARG A 41 5.234 -14.064 -0.264 1.00 0.00 C ATOM 547 O ARG A 41 5.121 -15.271 -0.476 1.00 0.00 O ATOM 548 CB ARG A 41 3.643 -13.574 -2.130 1.00 0.00 C ATOM 549 CG ARG A 41 2.178 -13.232 -2.344 1.00 0.00 C ATOM 550 CD ARG A 41 1.892 -12.889 -3.797 1.00 0.00 C ATOM 551 NE ARG A 41 2.275 -13.971 -4.701 1.00 0.00 N ATOM 552 CZ ARG A 41 2.227 -13.882 -6.027 1.00 0.00 C ATOM 553 NH1 ARG A 41 1.812 -12.763 -6.609 1.00 0.00 N ATOM 554 NH2 ARG A 41 2.595 -14.914 -6.776 1.00 0.00 N ATOM 0 H ARG A 41 5.452 -11.669 -1.715 1.00 0.00 H new ATOM 0 HA ARG A 41 3.389 -13.008 -0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.230 -13.144 -2.942 1.00 0.00 H new ATOM 0 HB3 ARG A 41 3.767 -14.656 -2.186 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.558 -14.075 -2.039 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.904 -12.389 -1.709 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.830 -12.676 -3.917 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.432 -11.982 -4.068 1.00 0.00 H new ATOM 0 HE ARG A 41 2.599 -14.847 -4.291 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.528 -11.966 -6.039 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.777 -12.700 -7.626 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.915 -15.776 -6.335 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.558 -14.845 -7.793 1.00 0.00 H new ATOM 568 N ASP A 42 6.244 -13.543 0.426 1.00 0.00 N ATOM 569 CA ASP A 42 7.299 -14.379 0.986 1.00 0.00 C ATOM 570 C ASP A 42 6.946 -14.824 2.402 1.00 0.00 C ATOM 571 O ASP A 42 7.006 -16.011 2.723 1.00 0.00 O ATOM 572 CB ASP A 42 8.629 -13.623 0.993 1.00 0.00 C ATOM 573 CG ASP A 42 9.450 -13.887 -0.253 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.242 -14.853 -0.249 1.00 0.00 O ATOM 575 OD2 ASP A 42 9.303 -13.126 -1.233 1.00 0.00 O ATOM 0 H ASP A 42 6.354 -12.546 0.610 1.00 0.00 H new ATOM 0 HA ASP A 42 7.397 -15.265 0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.436 -12.554 1.078 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.204 -13.913 1.872 1.00 0.00 H new ATOM 580 N GLY A 43 6.579 -13.865 3.245 1.00 0.00 N ATOM 581 CA GLY A 43 6.222 -14.178 4.617 1.00 0.00 C ATOM 582 C GLY A 43 4.848 -14.806 4.729 1.00 0.00 C ATOM 583 O GLY A 43 4.719 -15.975 5.092 1.00 0.00 O ATOM 0 H GLY A 43 6.522 -12.876 3.003 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.964 -14.858 5.036 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.251 -13.266 5.214 1.00 0.00 H new ATOM 587 N GLU A 44 3.816 -14.028 4.414 1.00 0.00 N ATOM 588 CA GLU A 44 2.444 -14.515 4.481 1.00 0.00 C ATOM 589 C GLU A 44 1.677 -14.152 3.214 1.00 0.00 C ATOM 590 O GLU A 44 0.995 -14.992 2.626 1.00 0.00 O ATOM 591 CB GLU A 44 1.733 -13.933 5.705 1.00 0.00 C ATOM 592 CG GLU A 44 1.980 -14.720 6.982 1.00 0.00 C ATOM 593 CD GLU A 44 2.535 -13.860 8.100 1.00 0.00 C ATOM 594 OE1 GLU A 44 3.743 -13.543 8.061 1.00 0.00 O ATOM 595 OE2 GLU A 44 1.763 -13.502 9.015 1.00 0.00 O ATOM 0 H GLU A 44 3.905 -13.058 4.110 1.00 0.00 H new ATOM 0 HA GLU A 44 2.474 -15.601 4.569 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.063 -12.905 5.852 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.661 -13.899 5.510 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.046 -15.176 7.309 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.676 -15.533 6.774 1.00 0.00 H new ATOM 602 N GLY A 45 1.794 -12.894 2.798 1.00 0.00 N ATOM 603 CA GLY A 45 1.107 -12.441 1.602 1.00 0.00 C ATOM 604 C GLY A 45 0.233 -11.230 1.861 1.00 0.00 C ATOM 605 O GLY A 45 -0.985 -11.351 1.985 1.00 0.00 O ATOM 0 H GLY A 45 2.352 -12.181 3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.842 -12.198 0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.493 -13.252 1.210 1.00 0.00 H new ATOM 609 N VAL A 46 0.856 -10.058 1.943 1.00 0.00 N ATOM 610 CA VAL A 46 0.123 -8.821 2.190 1.00 0.00 C ATOM 611 C VAL A 46 0.727 -7.658 1.410 1.00 0.00 C ATOM 612 O VAL A 46 1.913 -7.668 1.077 1.00 0.00 O ATOM 613 CB VAL A 46 0.104 -8.462 3.691 1.00 0.00 C ATOM 614 CG1 VAL A 46 -0.966 -7.420 3.980 1.00 0.00 C ATOM 615 CG2 VAL A 46 -0.112 -9.706 4.540 1.00 0.00 C ATOM 0 H VAL A 46 1.864 -9.939 1.842 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.900 -8.991 1.853 1.00 0.00 H new ATOM 0 HB VAL A 46 1.073 -8.037 3.952 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.963 -7.181 5.043 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -0.760 -6.518 3.404 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -1.943 -7.814 3.700 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.122 -9.430 5.594 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.065 -10.166 4.276 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.696 -10.415 4.358 1.00 0.00 H new ATOM 625 N CYS A 47 -0.096 -6.655 1.124 1.00 0.00 N ATOM 626 CA CYS A 47 0.353 -5.481 0.389 1.00 0.00 C ATOM 627 C CYS A 47 0.703 -4.351 1.351 1.00 0.00 C ATOM 628 O CYS A 47 -0.183 -3.704 1.912 1.00 0.00 O ATOM 629 CB CYS A 47 -0.727 -5.022 -0.594 1.00 0.00 C ATOM 630 SG CYS A 47 -0.233 -5.134 -2.345 1.00 0.00 S ATOM 0 H CYS A 47 -1.080 -6.633 1.391 1.00 0.00 H new ATOM 0 HA CYS A 47 1.247 -5.749 -0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.623 -5.624 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.994 -3.990 -0.368 1.00 0.00 H new ATOM 635 N VAL A 48 2.001 -4.127 1.540 1.00 0.00 N ATOM 636 CA VAL A 48 2.478 -3.082 2.440 1.00 0.00 C ATOM 637 C VAL A 48 3.112 -1.930 1.663 1.00 0.00 C ATOM 638 O VAL A 48 3.541 -2.102 0.522 1.00 0.00 O ATOM 639 CB VAL A 48 3.508 -3.637 3.443 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.817 -4.465 4.515 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.564 -4.460 2.722 1.00 0.00 C ATOM 0 H VAL A 48 2.742 -4.657 1.081 1.00 0.00 H new ATOM 0 HA VAL A 48 1.609 -2.712 2.985 1.00 0.00 H new ATOM 0 HB VAL A 48 4.004 -2.797 3.929 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.560 -4.848 5.214 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.102 -3.842 5.052 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.293 -5.299 4.049 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.283 -4.844 3.446 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.087 -5.294 2.207 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.080 -3.833 1.995 1.00 0.00 H new ATOM 651 N PRO A 49 3.175 -0.734 2.274 1.00 0.00 N ATOM 652 CA PRO A 49 3.757 0.450 1.633 1.00 0.00 C ATOM 653 C PRO A 49 5.280 0.387 1.555 1.00 0.00 C ATOM 654 O PRO A 49 5.944 -0.006 2.514 1.00 0.00 O ATOM 655 CB PRO A 49 3.318 1.595 2.547 1.00 0.00 C ATOM 656 CG PRO A 49 3.158 0.965 3.887 1.00 0.00 C ATOM 657 CD PRO A 49 2.682 -0.440 3.634 1.00 0.00 C ATOM 0 HA PRO A 49 3.427 0.555 0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.062 2.392 2.570 1.00 0.00 H new ATOM 0 HB3 PRO A 49 2.384 2.040 2.204 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.102 0.964 4.432 1.00 0.00 H new ATOM 0 HG3 PRO A 49 2.440 1.516 4.494 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.086 -1.138 4.367 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.596 -0.512 3.691 1.00 0.00 H new ATOM 665 N PHE A 50 5.825 0.782 0.409 1.00 0.00 N ATOM 666 CA PHE A 50 7.269 0.776 0.206 1.00 0.00 C ATOM 667 C PHE A 50 7.730 2.072 -0.460 1.00 0.00 C ATOM 668 O PHE A 50 6.914 2.928 -0.806 1.00 0.00 O ATOM 669 CB PHE A 50 7.691 -0.434 -0.632 1.00 0.00 C ATOM 670 CG PHE A 50 7.418 -0.287 -2.102 1.00 0.00 C ATOM 671 CD1 PHE A 50 6.122 -0.152 -2.570 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.460 -0.291 -3.014 1.00 0.00 C ATOM 673 CE1 PHE A 50 5.870 -0.023 -3.922 1.00 0.00 C ATOM 674 CE2 PHE A 50 8.215 -0.161 -4.368 1.00 0.00 C ATOM 675 CZ PHE A 50 6.917 -0.027 -4.822 1.00 0.00 C ATOM 0 H PHE A 50 5.288 1.110 -0.394 1.00 0.00 H new ATOM 0 HA PHE A 50 7.747 0.704 1.183 1.00 0.00 H new ATOM 0 HB2 PHE A 50 8.757 -0.609 -0.487 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.170 -1.317 -0.263 1.00 0.00 H new ATOM 0 HD1 PHE A 50 5.299 -0.148 -1.870 1.00 0.00 H new ATOM 0 HD2 PHE A 50 9.476 -0.397 -2.663 1.00 0.00 H new ATOM 0 HE1 PHE A 50 4.855 0.081 -4.275 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.036 -0.164 -5.069 1.00 0.00 H new ATOM 0 HZ PHE A 50 6.722 0.074 -5.879 1.00 0.00 H new ATOM 685 N ASP A 51 9.041 2.208 -0.635 1.00 0.00 N ATOM 686 CA ASP A 51 9.611 3.398 -1.259 1.00 0.00 C ATOM 687 C ASP A 51 9.344 4.638 -0.411 1.00 0.00 C ATOM 688 O ASP A 51 8.255 5.209 -0.456 1.00 0.00 O ATOM 689 CB ASP A 51 9.036 3.591 -2.665 1.00 0.00 C ATOM 690 CG ASP A 51 9.923 2.993 -3.739 1.00 0.00 C ATOM 691 OD1 ASP A 51 10.542 1.940 -3.480 1.00 0.00 O ATOM 692 OD2 ASP A 51 10.000 3.580 -4.838 1.00 0.00 O ATOM 0 H ASP A 51 9.729 1.509 -0.354 1.00 0.00 H new ATOM 0 HA ASP A 51 10.689 3.257 -1.334 1.00 0.00 H new ATOM 0 HB2 ASP A 51 8.048 3.133 -2.717 1.00 0.00 H new ATOM 0 HB3 ASP A 51 8.904 4.656 -2.858 1.00 0.00 H new ATOM 697 N GLY A 52 10.345 5.046 0.361 1.00 0.00 N ATOM 698 CA GLY A 52 10.200 6.216 1.207 1.00 0.00 C ATOM 699 C GLY A 52 11.264 6.288 2.284 1.00 0.00 C ATOM 700 O GLY A 52 11.840 5.269 2.667 1.00 0.00 O ATOM 0 H GLY A 52 11.254 4.587 0.416 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.249 7.114 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 52 9.215 6.203 1.674 1.00 0.00 H new TER 704 GLY A 52