USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 318 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 NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 42 ZNZN :(H bumps) USER MOD Set 1.1: A 33 LYS NZ :NH3+ -172:sc= 0.889 (180deg=0) USER MOD Set 1.2: A 35 SER OG : rot 150:sc= -1.97 USER MOD Set 2.1: A 16 ASN : amide:sc= -2.24 K(o=-2.8,f=-4.8!) USER MOD Set 2.2: A 25 LYS NZ :NH3+ 143:sc= -0.553 (180deg=0) USER MOD Single : A 1 MET CE :methyl -117:sc= -0.0749 (180deg=-0.354) USER MOD Single : A 1 MET N :NH3+ 140:sc= 0.00525 (180deg=-0.00215) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -151:sc= -0.0873 (180deg=-0.65) USER MOD Single : A 37 ASN : amide:sc= -0.274 X(o=-0.27,f=-0.08) USER MOD Single : A 38 THR OG1 : rot 93:sc= 0.0937 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.321 -1.827 11.971 1.00 0.00 N ATOM 2 CA MET A 1 14.087 -1.599 10.717 1.00 0.00 C ATOM 3 C MET A 1 14.379 -0.116 10.511 1.00 0.00 C ATOM 4 O MET A 1 13.532 0.737 10.780 1.00 0.00 O ATOM 5 CB MET A 1 13.272 -2.146 9.543 1.00 0.00 C ATOM 6 CG MET A 1 13.640 -3.571 9.160 1.00 0.00 C ATOM 7 SD MET A 1 12.231 -4.696 9.215 1.00 0.00 S ATOM 8 CE MET A 1 12.394 -5.364 10.868 1.00 0.00 C ATOM 0 H1 MET A 1 12.598 -2.557 11.808 1.00 0.00 H new ATOM 0 H2 MET A 1 13.969 -2.143 12.721 1.00 0.00 H new ATOM 0 H3 MET A 1 12.860 -0.941 12.262 1.00 0.00 H new ATOM 0 HA MET A 1 15.045 -2.115 10.783 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.213 -2.109 9.798 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.415 -1.498 8.679 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.063 -3.575 8.155 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.416 -3.935 9.834 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.574 -6.437 10.810 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.230 -4.882 11.374 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.477 -5.180 11.427 1.00 0.00 H new ATOM 20 N ASP A 2 15.580 0.184 10.031 1.00 0.00 N ATOM 21 CA ASP A 2 15.984 1.565 9.789 1.00 0.00 C ATOM 22 C ASP A 2 16.106 1.840 8.295 1.00 0.00 C ATOM 23 O ASP A 2 15.577 2.830 7.789 1.00 0.00 O ATOM 24 CB ASP A 2 17.313 1.862 10.485 1.00 0.00 C ATOM 25 CG ASP A 2 17.392 3.288 10.994 1.00 0.00 C ATOM 26 OD1 ASP A 2 16.374 3.791 11.514 1.00 0.00 O ATOM 27 OD2 ASP A 2 18.474 3.902 10.873 1.00 0.00 O ATOM 0 H ASP A 2 16.291 -0.510 9.801 1.00 0.00 H new ATOM 0 HA ASP A 2 15.215 2.219 10.200 1.00 0.00 H new ATOM 0 HB2 ASP A 2 17.445 1.173 11.319 1.00 0.00 H new ATOM 0 HB3 ASP A 2 18.133 1.681 9.790 1.00 0.00 H new ATOM 32 N LYS A 3 16.804 0.955 7.596 1.00 0.00 N ATOM 33 CA LYS A 3 16.996 1.094 6.157 1.00 0.00 C ATOM 34 C LYS A 3 15.926 0.322 5.393 1.00 0.00 C ATOM 35 O LYS A 3 16.052 -0.883 5.175 1.00 0.00 O ATOM 36 CB LYS A 3 18.389 0.604 5.755 1.00 0.00 C ATOM 37 CG LYS A 3 19.254 1.685 5.127 1.00 0.00 C ATOM 38 CD LYS A 3 20.717 1.275 5.090 1.00 0.00 C ATOM 39 CE LYS A 3 21.391 1.728 3.805 1.00 0.00 C ATOM 40 NZ LYS A 3 22.803 1.263 3.725 1.00 0.00 N ATOM 0 H LYS A 3 17.248 0.131 8.002 1.00 0.00 H new ATOM 0 HA LYS A 3 16.908 2.150 5.902 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.896 0.211 6.636 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.286 -0.222 5.051 1.00 0.00 H new ATOM 0 HG2 LYS A 3 18.906 1.888 4.114 1.00 0.00 H new ATOM 0 HG3 LYS A 3 19.149 2.611 5.692 1.00 0.00 H new ATOM 0 HD2 LYS A 3 21.238 1.704 5.946 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.795 0.192 5.180 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.834 1.347 2.949 1.00 0.00 H new ATOM 0 HE3 LYS A 3 21.363 2.816 3.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 23.227 1.592 2.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 23.341 1.647 4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.829 0.224 3.757 1.00 0.00 H new ATOM 54 N ILE A 4 14.872 1.024 4.989 1.00 0.00 N ATOM 55 CA ILE A 4 13.778 0.404 4.248 1.00 0.00 C ATOM 56 C ILE A 4 13.598 1.065 2.886 1.00 0.00 C ATOM 57 O ILE A 4 13.088 2.182 2.791 1.00 0.00 O ATOM 58 CB ILE A 4 12.434 0.474 5.019 1.00 0.00 C ATOM 59 CG1 ILE A 4 12.592 1.233 6.340 1.00 0.00 C ATOM 60 CG2 ILE A 4 11.894 -0.926 5.274 1.00 0.00 C ATOM 61 CD1 ILE A 4 12.684 2.734 6.166 1.00 0.00 C ATOM 0 H ILE A 4 14.752 2.022 5.162 1.00 0.00 H new ATOM 0 HA ILE A 4 14.051 -0.643 4.119 1.00 0.00 H new ATOM 0 HB ILE A 4 11.721 1.019 4.401 1.00 0.00 H new ATOM 0 HG12 ILE A 4 11.746 1.001 6.987 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.488 0.878 6.849 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.951 -0.859 5.816 1.00 0.00 H new ATOM 0 HG22 ILE A 4 11.731 -1.432 4.322 1.00 0.00 H new ATOM 0 HG23 ILE A 4 12.613 -1.491 5.867 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.795 3.207 7.142 1.00 0.00 H new ATOM 0 HD12 ILE A 4 13.547 2.976 5.545 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.777 3.101 5.685 1.00 0.00 H new ATOM 73 N ASN A 5 14.009 0.367 1.835 1.00 0.00 N ATOM 74 CA ASN A 5 13.880 0.884 0.480 1.00 0.00 C ATOM 75 C ASN A 5 12.452 0.702 -0.019 1.00 0.00 C ATOM 76 O ASN A 5 11.783 -0.263 0.343 1.00 0.00 O ATOM 77 CB ASN A 5 14.863 0.177 -0.457 1.00 0.00 C ATOM 78 CG ASN A 5 16.028 1.066 -0.849 1.00 0.00 C ATOM 79 OD1 ASN A 5 16.737 1.592 0.007 1.00 0.00 O ATOM 80 ND2 ASN A 5 16.231 1.236 -2.150 1.00 0.00 N ATOM 0 H ASN A 5 14.434 -0.558 1.895 1.00 0.00 H new ATOM 0 HA ASN A 5 14.115 1.948 0.490 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.243 -0.721 0.030 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.337 -0.145 -1.356 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.000 1.822 -2.474 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.618 0.780 -2.826 1.00 0.00 H new ATOM 87 N PRO A 6 11.962 1.624 -0.864 1.00 0.00 N ATOM 88 CA PRO A 6 10.602 1.555 -1.406 1.00 0.00 C ATOM 89 C PRO A 6 10.208 0.145 -1.843 1.00 0.00 C ATOM 90 O PRO A 6 9.025 -0.189 -1.895 1.00 0.00 O ATOM 91 CB PRO A 6 10.667 2.494 -2.608 1.00 0.00 C ATOM 92 CG PRO A 6 11.682 3.516 -2.228 1.00 0.00 C ATOM 93 CD PRO A 6 12.691 2.808 -1.359 1.00 0.00 C ATOM 0 HA PRO A 6 9.851 1.830 -0.665 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.960 1.961 -3.513 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.698 2.952 -2.807 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.159 3.938 -3.113 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.218 4.343 -1.691 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.577 2.524 -1.926 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.027 3.442 -0.539 1.00 0.00 H new ATOM 101 N ASP A 7 11.204 -0.678 -2.154 1.00 0.00 N ATOM 102 CA ASP A 7 10.959 -2.048 -2.582 1.00 0.00 C ATOM 103 C ASP A 7 10.291 -2.868 -1.477 1.00 0.00 C ATOM 104 O ASP A 7 9.580 -3.832 -1.759 1.00 0.00 O ATOM 105 CB ASP A 7 12.270 -2.713 -3.007 1.00 0.00 C ATOM 106 CG ASP A 7 12.370 -2.885 -4.510 1.00 0.00 C ATOM 107 OD1 ASP A 7 12.071 -3.994 -5.002 1.00 0.00 O ATOM 108 OD2 ASP A 7 12.747 -1.912 -5.196 1.00 0.00 O ATOM 0 H ASP A 7 12.190 -0.418 -2.117 1.00 0.00 H new ATOM 0 HA ASP A 7 10.280 -2.014 -3.434 1.00 0.00 H new ATOM 0 HB2 ASP A 7 13.109 -2.113 -2.656 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.352 -3.688 -2.526 1.00 0.00 H new ATOM 113 N TRP A 8 10.522 -2.490 -0.219 1.00 0.00 N ATOM 114 CA TRP A 8 9.932 -3.216 0.903 1.00 0.00 C ATOM 115 C TRP A 8 8.412 -3.095 0.889 1.00 0.00 C ATOM 116 O TRP A 8 7.698 -4.097 0.936 1.00 0.00 O ATOM 117 CB TRP A 8 10.504 -2.718 2.245 1.00 0.00 C ATOM 118 CG TRP A 8 9.782 -1.538 2.837 1.00 0.00 C ATOM 119 CD1 TRP A 8 10.085 -0.215 2.677 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.640 -1.581 3.697 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.194 0.561 3.376 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.298 -0.254 4.012 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.872 -2.616 4.228 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.220 0.064 4.833 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.803 -2.302 5.044 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.483 -0.972 5.341 1.00 0.00 C ATOM 0 H TRP A 8 11.105 -1.696 0.045 1.00 0.00 H new ATOM 0 HA TRP A 8 10.192 -4.269 0.794 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.479 -3.539 2.962 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.551 -2.451 2.102 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.906 0.165 2.087 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.199 1.580 3.415 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.109 -3.646 4.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.974 1.091 5.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.203 -3.097 5.461 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.640 -0.759 5.982 1.00 0.00 H new ATOM 137 N ALA A 9 7.922 -1.864 0.809 1.00 0.00 N ATOM 138 CA ALA A 9 6.489 -1.620 0.783 1.00 0.00 C ATOM 139 C ALA A 9 5.867 -2.208 -0.476 1.00 0.00 C ATOM 140 O ALA A 9 4.746 -2.717 -0.453 1.00 0.00 O ATOM 141 CB ALA A 9 6.208 -0.127 0.873 1.00 0.00 C ATOM 0 H ALA A 9 8.496 -1.022 0.761 1.00 0.00 H new ATOM 0 HA ALA A 9 6.038 -2.111 1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.131 0.042 0.853 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.619 0.265 1.803 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.672 0.382 0.028 1.00 0.00 H new ATOM 147 N LYS A 10 6.606 -2.141 -1.575 1.00 0.00 N ATOM 148 CA LYS A 10 6.128 -2.669 -2.844 1.00 0.00 C ATOM 149 C LYS A 10 6.033 -4.191 -2.810 1.00 0.00 C ATOM 150 O LYS A 10 5.409 -4.799 -3.680 1.00 0.00 O ATOM 151 CB LYS A 10 7.040 -2.226 -3.989 1.00 0.00 C ATOM 152 CG LYS A 10 6.330 -2.143 -5.332 1.00 0.00 C ATOM 153 CD LYS A 10 7.163 -2.757 -6.449 1.00 0.00 C ATOM 154 CE LYS A 10 7.667 -1.702 -7.422 1.00 0.00 C ATOM 155 NZ LYS A 10 7.108 -1.894 -8.788 1.00 0.00 N ATOM 0 H LYS A 10 7.537 -1.727 -1.613 1.00 0.00 H new ATOM 0 HA LYS A 10 5.128 -2.269 -3.013 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.463 -1.250 -3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.874 -2.924 -4.070 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.371 -2.657 -5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.118 -1.100 -5.568 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.011 -3.290 -6.019 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.564 -3.492 -6.987 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.397 -0.712 -7.055 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.755 -1.740 -7.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.476 -1.155 -9.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.386 -2.829 -9.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.071 -1.832 -8.750 1.00 0.00 H new ATOM 169 N ASP A 11 6.643 -4.806 -1.801 1.00 0.00 N ATOM 170 CA ASP A 11 6.606 -6.256 -1.670 1.00 0.00 C ATOM 171 C ASP A 11 5.597 -6.680 -0.605 1.00 0.00 C ATOM 172 O ASP A 11 5.393 -7.871 -0.370 1.00 0.00 O ATOM 173 CB ASP A 11 7.994 -6.797 -1.322 1.00 0.00 C ATOM 174 CG ASP A 11 8.849 -7.030 -2.552 1.00 0.00 C ATOM 175 OD1 ASP A 11 10.058 -6.725 -2.501 1.00 0.00 O ATOM 176 OD2 ASP A 11 8.308 -7.518 -3.567 1.00 0.00 O ATOM 0 H ASP A 11 7.165 -4.326 -1.068 1.00 0.00 H new ATOM 0 HA ASP A 11 6.294 -6.674 -2.627 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.499 -6.094 -0.660 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.889 -7.733 -0.773 1.00 0.00 H new ATOM 181 N ILE A 12 4.969 -5.698 0.037 1.00 0.00 N ATOM 182 CA ILE A 12 3.986 -5.969 1.074 1.00 0.00 C ATOM 183 C ILE A 12 2.655 -5.288 0.753 1.00 0.00 C ATOM 184 O ILE A 12 2.581 -4.061 0.685 1.00 0.00 O ATOM 185 CB ILE A 12 4.494 -5.492 2.447 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.841 -6.143 2.765 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.484 -5.802 3.542 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.552 -5.514 3.941 1.00 0.00 C ATOM 0 H ILE A 12 5.126 -4.707 -0.146 1.00 0.00 H new ATOM 0 HA ILE A 12 3.831 -7.047 1.110 1.00 0.00 H new ATOM 0 HB ILE A 12 4.624 -4.411 2.406 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.684 -7.202 2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.483 -6.079 1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.869 -5.454 4.501 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.544 -5.296 3.323 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.315 -6.878 3.587 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.500 -6.026 4.109 1.00 0.00 H new ATOM 0 HD12 ILE A 12 6.740 -4.461 3.732 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.930 -5.601 4.832 1.00 0.00 H new ATOM 200 N PRO A 13 1.583 -6.075 0.543 1.00 0.00 N ATOM 201 CA PRO A 13 0.259 -5.532 0.221 1.00 0.00 C ATOM 202 C PRO A 13 -0.371 -4.791 1.394 1.00 0.00 C ATOM 203 O PRO A 13 -0.428 -5.303 2.512 1.00 0.00 O ATOM 204 CB PRO A 13 -0.564 -6.776 -0.127 1.00 0.00 C ATOM 205 CG PRO A 13 0.111 -7.890 0.592 1.00 0.00 C ATOM 206 CD PRO A 13 1.576 -7.550 0.598 1.00 0.00 C ATOM 0 HA PRO A 13 0.310 -4.798 -0.583 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.600 -6.668 0.194 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.580 -6.952 -1.203 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.271 -7.987 1.608 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.067 -8.842 0.092 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.071 -7.921 1.495 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.094 -7.987 -0.256 1.00 0.00 H new ATOM 214 N CYS A 14 -0.849 -3.583 1.122 1.00 0.00 N ATOM 215 CA CYS A 14 -1.488 -2.759 2.139 1.00 0.00 C ATOM 216 C CYS A 14 -2.799 -3.383 2.597 1.00 0.00 C ATOM 217 O CYS A 14 -3.582 -3.871 1.783 1.00 0.00 O ATOM 218 CB CYS A 14 -1.744 -1.348 1.610 1.00 0.00 C ATOM 219 SG CYS A 14 -2.375 -0.205 2.862 1.00 0.00 S ATOM 0 H CYS A 14 -0.805 -3.151 0.199 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.812 -2.699 2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.816 -0.949 1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.457 -1.402 0.787 1.00 0.00 H new ATOM 224 N ARG A 15 -3.033 -3.368 3.905 1.00 0.00 N ATOM 225 CA ARG A 15 -4.254 -3.938 4.466 1.00 0.00 C ATOM 226 C ARG A 15 -5.488 -3.356 3.779 1.00 0.00 C ATOM 227 O ARG A 15 -6.555 -3.967 3.777 1.00 0.00 O ATOM 228 CB ARG A 15 -4.316 -3.666 5.970 1.00 0.00 C ATOM 229 CG ARG A 15 -3.098 -4.168 6.725 1.00 0.00 C ATOM 230 CD ARG A 15 -3.216 -3.895 8.216 1.00 0.00 C ATOM 231 NE ARG A 15 -2.392 -4.808 9.006 1.00 0.00 N ATOM 232 CZ ARG A 15 -2.355 -4.808 10.336 1.00 0.00 C ATOM 233 NH1 ARG A 15 -3.090 -3.946 11.028 1.00 0.00 N ATOM 234 NH2 ARG A 15 -1.579 -5.672 10.978 1.00 0.00 N ATOM 0 H ARG A 15 -2.396 -2.969 4.595 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.241 -5.015 4.297 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.419 -2.593 6.134 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.209 -4.138 6.380 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.981 -5.239 6.558 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.202 -3.685 6.335 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.917 -2.867 8.421 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.258 -3.991 8.521 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.812 -5.484 8.509 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.688 -3.279 10.540 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.057 -3.951 12.047 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.011 -6.336 10.452 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.551 -5.672 11.998 1.00 0.00 H new ATOM 248 N ASN A 16 -5.330 -2.178 3.181 1.00 0.00 N ATOM 249 CA ASN A 16 -6.420 -1.523 2.474 1.00 0.00 C ATOM 250 C ASN A 16 -6.858 -2.361 1.284 1.00 0.00 C ATOM 251 O ASN A 16 -8.016 -2.742 1.175 1.00 0.00 O ATOM 252 CB ASN A 16 -5.987 -0.137 1.990 1.00 0.00 C ATOM 253 CG ASN A 16 -6.432 0.973 2.918 1.00 0.00 C ATOM 254 OD1 ASN A 16 -7.370 1.711 2.619 1.00 0.00 O ATOM 255 ND2 ASN A 16 -5.754 1.100 4.049 1.00 0.00 N ATOM 0 H ASN A 16 -4.453 -1.658 3.174 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.257 -1.415 3.164 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.901 -0.113 1.896 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.397 0.040 0.996 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.003 1.833 4.713 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.983 0.465 4.255 1.00 0.00 H new ATOM 262 N ILE A 17 -5.918 -2.647 0.398 1.00 0.00 N ATOM 263 CA ILE A 17 -6.203 -3.451 -0.785 1.00 0.00 C ATOM 264 C ILE A 17 -6.576 -4.874 -0.386 1.00 0.00 C ATOM 265 O ILE A 17 -7.299 -5.567 -1.100 1.00 0.00 O ATOM 266 CB ILE A 17 -4.998 -3.519 -1.748 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.263 -2.177 -1.810 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.457 -3.936 -3.136 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.168 -1.002 -2.100 1.00 0.00 C ATOM 0 H ILE A 17 -4.950 -2.335 0.473 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.035 -2.966 -1.296 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.302 -4.266 -1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.754 -2.007 -0.861 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.493 -2.230 -2.579 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.598 -3.980 -3.805 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.927 -4.918 -3.084 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.175 -3.209 -3.515 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.577 -0.086 -2.129 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.657 -1.149 -3.063 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.923 -0.922 -1.318 1.00 0.00 H new ATOM 281 N THR A 18 -6.057 -5.304 0.756 1.00 0.00 N ATOM 282 CA THR A 18 -6.305 -6.648 1.264 1.00 0.00 C ATOM 283 C THR A 18 -7.679 -6.770 1.932 1.00 0.00 C ATOM 284 O THR A 18 -8.392 -7.752 1.723 1.00 0.00 O ATOM 285 CB THR A 18 -5.198 -7.027 2.254 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.975 -7.247 1.575 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.498 -8.268 3.066 1.00 0.00 C ATOM 0 H THR A 18 -5.456 -4.736 1.353 1.00 0.00 H new ATOM 0 HA THR A 18 -6.300 -7.335 0.418 1.00 0.00 H new ATOM 0 HB THR A 18 -5.132 -6.181 2.938 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.280 -7.486 2.223 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.667 -8.470 3.742 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.408 -8.113 3.645 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.635 -9.117 2.396 1.00 0.00 H new ATOM 295 N ILE A 19 -8.028 -5.791 2.758 1.00 0.00 N ATOM 296 CA ILE A 19 -9.295 -5.810 3.483 1.00 0.00 C ATOM 297 C ILE A 19 -10.381 -5.023 2.756 1.00 0.00 C ATOM 298 O ILE A 19 -11.471 -5.536 2.499 1.00 0.00 O ATOM 299 CB ILE A 19 -9.099 -5.231 4.906 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.429 -6.266 5.804 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.415 -4.775 5.524 1.00 0.00 C ATOM 302 CD1 ILE A 19 -6.940 -6.391 5.579 1.00 0.00 C ATOM 0 H ILE A 19 -7.450 -4.971 2.944 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.620 -6.849 3.546 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.458 -4.354 4.818 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.609 -6.001 6.846 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.896 -7.237 5.636 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.230 -4.376 6.521 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.861 -4.000 4.900 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.097 -5.622 5.593 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.532 -7.145 6.252 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.752 -6.686 4.547 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.461 -5.432 5.775 1.00 0.00 H new ATOM 314 N TYR A 20 -10.085 -3.770 2.457 1.00 0.00 N ATOM 315 CA TYR A 20 -11.036 -2.890 1.793 1.00 0.00 C ATOM 316 C TYR A 20 -10.996 -3.045 0.275 1.00 0.00 C ATOM 317 O TYR A 20 -11.841 -2.494 -0.430 1.00 0.00 O ATOM 318 CB TYR A 20 -10.730 -1.436 2.159 1.00 0.00 C ATOM 319 CG TYR A 20 -10.386 -1.229 3.620 1.00 0.00 C ATOM 320 CD1 TYR A 20 -11.091 -1.883 4.621 1.00 0.00 C ATOM 321 CD2 TYR A 20 -9.355 -0.374 3.997 1.00 0.00 C ATOM 322 CE1 TYR A 20 -10.782 -1.693 5.954 1.00 0.00 C ATOM 323 CE2 TYR A 20 -9.039 -0.180 5.329 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.756 -0.841 6.302 1.00 0.00 C ATOM 325 OH TYR A 20 -9.445 -0.650 7.629 1.00 0.00 O ATOM 0 H TYR A 20 -9.186 -3.335 2.665 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.034 -3.167 2.133 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.899 -1.085 1.547 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.593 -0.819 1.908 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.895 -2.552 4.353 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.792 0.147 3.236 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.342 -2.210 6.720 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.235 0.486 5.605 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.697 -0.021 7.702 1.00 0.00 H new ATOM 335 N GLY A 21 -10.003 -3.768 -0.231 1.00 0.00 N ATOM 336 CA GLY A 21 -9.878 -3.935 -1.664 1.00 0.00 C ATOM 337 C GLY A 21 -9.539 -2.627 -2.357 1.00 0.00 C ATOM 338 O GLY A 21 -9.536 -2.547 -3.585 1.00 0.00 O ATOM 0 H GLY A 21 -9.287 -4.238 0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.103 -4.671 -1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.811 -4.328 -2.067 1.00 0.00 H new ATOM 342 N TYR A 22 -9.260 -1.594 -1.559 1.00 0.00 N ATOM 343 CA TYR A 22 -8.927 -0.279 -2.086 1.00 0.00 C ATOM 344 C TYR A 22 -8.201 0.548 -1.030 1.00 0.00 C ATOM 345 O TYR A 22 -8.524 0.470 0.156 1.00 0.00 O ATOM 346 CB TYR A 22 -10.203 0.454 -2.517 1.00 0.00 C ATOM 347 CG TYR A 22 -10.987 1.025 -1.352 1.00 0.00 C ATOM 348 CD1 TYR A 22 -12.103 0.369 -0.848 1.00 0.00 C ATOM 349 CD2 TYR A 22 -10.594 2.212 -0.745 1.00 0.00 C ATOM 350 CE1 TYR A 22 -12.806 0.881 0.227 1.00 0.00 C ATOM 351 CE2 TYR A 22 -11.292 2.732 0.329 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.396 2.062 0.812 1.00 0.00 C ATOM 353 OH TYR A 22 -13.094 2.574 1.882 1.00 0.00 O ATOM 0 H TYR A 22 -9.260 -1.649 -0.540 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.274 -0.409 -2.949 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.937 1.262 -3.198 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.840 -0.235 -3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -12.427 -0.555 -1.303 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.728 2.738 -1.119 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.672 0.359 0.607 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.975 3.657 0.787 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.675 3.409 2.177 1.00 0.00 H new ATOM 363 N CYS A 23 -7.245 1.359 -1.459 1.00 0.00 N ATOM 364 CA CYS A 23 -6.516 2.213 -0.534 1.00 0.00 C ATOM 365 C CYS A 23 -6.681 3.678 -0.916 1.00 0.00 C ATOM 366 O CYS A 23 -5.802 4.268 -1.542 1.00 0.00 O ATOM 367 CB CYS A 23 -5.034 1.854 -0.492 1.00 0.00 C ATOM 368 SG CYS A 23 -4.129 2.707 0.821 1.00 0.00 S ATOM 0 H CYS A 23 -6.958 1.443 -2.434 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.935 2.052 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.932 0.778 -0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.581 2.097 -1.453 1.00 0.00 H new ATOM 373 N LYS A 24 -7.813 4.262 -0.535 1.00 0.00 N ATOM 374 CA LYS A 24 -8.087 5.661 -0.839 1.00 0.00 C ATOM 375 C LYS A 24 -6.979 6.558 -0.294 1.00 0.00 C ATOM 376 O LYS A 24 -6.779 7.675 -0.772 1.00 0.00 O ATOM 377 CB LYS A 24 -9.438 6.079 -0.254 1.00 0.00 C ATOM 378 CG LYS A 24 -10.329 6.807 -1.248 1.00 0.00 C ATOM 379 CD LYS A 24 -11.582 6.007 -1.568 1.00 0.00 C ATOM 380 CE LYS A 24 -11.933 6.091 -3.045 1.00 0.00 C ATOM 381 NZ LYS A 24 -12.911 5.042 -3.443 1.00 0.00 N ATOM 0 H LYS A 24 -8.553 3.789 -0.017 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.123 5.774 -1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.959 5.192 0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.268 6.723 0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.611 7.778 -0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.773 6.995 -2.166 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.431 4.965 -1.287 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.415 6.380 -0.973 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.347 7.075 -3.265 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.026 5.986 -3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.124 5.133 -4.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.507 4.102 -3.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.786 5.157 -2.893 1.00 0.00 H new ATOM 395 N LYS A 25 -6.261 6.059 0.707 1.00 0.00 N ATOM 396 CA LYS A 25 -5.172 6.810 1.317 1.00 0.00 C ATOM 397 C LYS A 25 -3.874 6.633 0.529 1.00 0.00 C ATOM 398 O LYS A 25 -2.857 7.242 0.857 1.00 0.00 O ATOM 399 CB LYS A 25 -4.962 6.368 2.770 1.00 0.00 C ATOM 400 CG LYS A 25 -6.250 5.977 3.489 1.00 0.00 C ATOM 401 CD LYS A 25 -6.163 4.579 4.087 1.00 0.00 C ATOM 402 CE LYS A 25 -6.262 4.615 5.604 1.00 0.00 C ATOM 403 NZ LYS A 25 -5.529 3.483 6.235 1.00 0.00 N ATOM 0 H LYS A 25 -6.415 5.136 1.113 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.446 7.865 1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.277 5.521 2.786 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.482 7.177 3.320 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.458 6.698 4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.085 6.022 2.789 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.964 3.959 3.684 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.222 4.114 3.794 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.859 5.559 5.972 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.310 4.579 5.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.079 3.808 7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.196 2.715 6.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.799 3.135 5.581 1.00 0.00 H new ATOM 417 N GLU A 26 -3.913 5.806 -0.516 1.00 0.00 N ATOM 418 CA GLU A 26 -2.734 5.568 -1.343 1.00 0.00 C ATOM 419 C GLU A 26 -2.167 6.892 -1.849 1.00 0.00 C ATOM 420 O GLU A 26 -0.952 7.062 -1.949 1.00 0.00 O ATOM 421 CB GLU A 26 -3.085 4.643 -2.516 1.00 0.00 C ATOM 422 CG GLU A 26 -1.997 4.541 -3.578 1.00 0.00 C ATOM 423 CD GLU A 26 -2.543 4.126 -4.931 1.00 0.00 C ATOM 424 OE1 GLU A 26 -3.661 3.570 -4.975 1.00 0.00 O ATOM 425 OE2 GLU A 26 -1.852 4.358 -5.946 1.00 0.00 O ATOM 0 H GLU A 26 -4.745 5.293 -0.807 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.972 5.078 -0.737 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.293 3.646 -2.128 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.002 5.001 -2.984 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.494 5.504 -3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.246 3.820 -3.256 1.00 0.00 H new ATOM 432 N LYS A 27 -3.056 7.834 -2.149 1.00 0.00 N ATOM 433 CA LYS A 27 -2.642 9.150 -2.623 1.00 0.00 C ATOM 434 C LYS A 27 -1.888 9.899 -1.525 1.00 0.00 C ATOM 435 O LYS A 27 -1.198 10.883 -1.789 1.00 0.00 O ATOM 436 CB LYS A 27 -3.858 9.962 -3.074 1.00 0.00 C ATOM 437 CG LYS A 27 -4.277 9.683 -4.508 1.00 0.00 C ATOM 438 CD LYS A 27 -5.663 10.235 -4.801 1.00 0.00 C ATOM 439 CE LYS A 27 -6.467 9.287 -5.677 1.00 0.00 C ATOM 440 NZ LYS A 27 -5.663 8.765 -6.817 1.00 0.00 N ATOM 0 H LYS A 27 -4.066 7.711 -2.072 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.976 9.015 -3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.695 9.745 -2.411 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.635 11.024 -2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.555 10.128 -5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.267 8.608 -4.689 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.194 10.405 -3.864 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.573 11.202 -5.296 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.826 8.453 -5.074 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.346 9.805 -6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.292 8.555 -7.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.963 9.479 -7.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.171 7.896 -6.526 1.00 0.00 H new ATOM 454 N GLU A 28 -2.019 9.412 -0.293 1.00 0.00 N ATOM 455 CA GLU A 28 -1.351 10.004 0.851 1.00 0.00 C ATOM 456 C GLU A 28 -0.063 9.249 1.135 1.00 0.00 C ATOM 457 O GLU A 28 0.262 8.288 0.437 1.00 0.00 O ATOM 458 CB GLU A 28 -2.263 9.978 2.081 1.00 0.00 C ATOM 459 CG GLU A 28 -3.456 10.913 1.972 1.00 0.00 C ATOM 460 CD GLU A 28 -4.577 10.538 2.922 1.00 0.00 C ATOM 461 OE1 GLU A 28 -5.747 10.529 2.484 1.00 0.00 O ATOM 462 OE2 GLU A 28 -4.285 10.254 4.102 1.00 0.00 O ATOM 0 H GLU A 28 -2.591 8.598 -0.066 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.116 11.044 0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.622 8.961 2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.680 10.247 2.962 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.134 11.933 2.180 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.832 10.900 0.949 1.00 0.00 H new ATOM 469 N GLY A 29 0.674 9.683 2.146 1.00 0.00 N ATOM 470 CA GLY A 29 1.924 9.028 2.486 1.00 0.00 C ATOM 471 C GLY A 29 1.760 7.579 2.936 1.00 0.00 C ATOM 472 O GLY A 29 2.606 7.064 3.668 1.00 0.00 O ATOM 0 H GLY A 29 0.431 10.477 2.738 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.585 9.057 1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.414 9.592 3.280 1.00 0.00 H new ATOM 476 N CYS A 30 0.690 6.907 2.501 1.00 0.00 N ATOM 477 CA CYS A 30 0.467 5.515 2.876 1.00 0.00 C ATOM 478 C CYS A 30 1.542 4.616 2.270 1.00 0.00 C ATOM 479 O CYS A 30 1.816 4.690 1.073 1.00 0.00 O ATOM 480 CB CYS A 30 -0.909 5.048 2.406 1.00 0.00 C ATOM 481 SG CYS A 30 -1.560 3.634 3.326 1.00 0.00 S ATOM 0 H CYS A 30 -0.028 7.304 1.894 1.00 0.00 H new ATOM 0 HA CYS A 30 0.517 5.448 3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.611 5.877 2.490 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.851 4.785 1.350 1.00 0.00 H new ATOM 486 N PRO A 31 2.167 3.750 3.086 1.00 0.00 N ATOM 487 CA PRO A 31 3.207 2.841 2.611 1.00 0.00 C ATOM 488 C PRO A 31 2.631 1.613 1.915 1.00 0.00 C ATOM 489 O PRO A 31 1.529 1.176 2.235 1.00 0.00 O ATOM 490 CB PRO A 31 3.921 2.436 3.899 1.00 0.00 C ATOM 491 CG PRO A 31 2.862 2.492 4.946 1.00 0.00 C ATOM 492 CD PRO A 31 1.909 3.586 4.530 1.00 0.00 C ATOM 0 HA PRO A 31 3.855 3.308 1.869 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.347 1.436 3.819 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.742 3.115 4.128 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.345 1.536 5.027 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.294 2.704 5.924 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.873 3.308 4.722 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.097 4.510 5.077 1.00 0.00 H new ATOM 500 N PHE A 32 3.402 1.076 0.964 1.00 0.00 N ATOM 501 CA PHE A 32 3.032 -0.113 0.180 1.00 0.00 C ATOM 502 C PHE A 32 2.653 0.265 -1.240 1.00 0.00 C ATOM 503 O PHE A 32 2.225 1.388 -1.504 1.00 0.00 O ATOM 504 CB PHE A 32 1.893 -0.912 0.827 1.00 0.00 C ATOM 505 CG PHE A 32 2.248 -1.445 2.182 1.00 0.00 C ATOM 506 CD1 PHE A 32 1.386 -1.299 3.257 1.00 0.00 C ATOM 507 CD2 PHE A 32 3.457 -2.085 2.378 1.00 0.00 C ATOM 508 CE1 PHE A 32 1.729 -1.782 4.506 1.00 0.00 C ATOM 509 CE2 PHE A 32 3.805 -2.570 3.622 1.00 0.00 C ATOM 510 CZ PHE A 32 2.941 -2.419 4.689 1.00 0.00 C ATOM 0 H PHE A 32 4.313 1.458 0.712 1.00 0.00 H new ATOM 0 HA PHE A 32 3.915 -0.752 0.158 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.013 -0.275 0.912 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.623 -1.743 0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.437 -0.803 3.118 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.137 -2.207 1.548 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.050 -1.662 5.337 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.753 -3.068 3.761 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.212 -2.798 5.663 1.00 0.00 H new ATOM 520 N LYS A 33 2.815 -0.681 -2.155 1.00 0.00 N ATOM 521 CA LYS A 33 2.480 -0.444 -3.554 1.00 0.00 C ATOM 522 C LYS A 33 1.013 -0.766 -3.806 1.00 0.00 C ATOM 523 O LYS A 33 0.647 -1.921 -4.021 1.00 0.00 O ATOM 524 CB LYS A 33 3.371 -1.277 -4.477 1.00 0.00 C ATOM 525 CG LYS A 33 3.377 -0.797 -5.921 1.00 0.00 C ATOM 526 CD LYS A 33 2.037 -1.035 -6.599 1.00 0.00 C ATOM 527 CE LYS A 33 2.137 -0.861 -8.106 1.00 0.00 C ATOM 528 NZ LYS A 33 2.418 -2.151 -8.797 1.00 0.00 N ATOM 0 H LYS A 33 3.174 -1.615 -1.956 1.00 0.00 H new ATOM 0 HA LYS A 33 2.653 0.610 -3.773 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.391 -1.260 -4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.037 -2.314 -4.450 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.616 0.266 -5.950 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.161 -1.315 -6.473 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.686 -2.041 -6.370 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.298 -0.341 -6.200 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.205 -0.441 -8.486 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.926 -0.146 -8.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.613 -1.971 -9.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.245 -2.606 -8.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.593 -2.778 -8.711 1.00 0.00 H new ATOM 542 N HIS A 34 0.179 0.265 -3.774 1.00 0.00 N ATOM 543 CA HIS A 34 -1.251 0.101 -3.991 1.00 0.00 C ATOM 544 C HIS A 34 -1.594 0.269 -5.468 1.00 0.00 C ATOM 545 O HIS A 34 -2.065 1.325 -5.891 1.00 0.00 O ATOM 546 CB HIS A 34 -2.038 1.114 -3.150 1.00 0.00 C ATOM 547 CG HIS A 34 -1.467 1.341 -1.780 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.256 1.961 -1.540 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.965 1.015 -0.559 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.058 1.985 -0.214 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.066 1.425 0.426 1.00 0.00 N ATOM 0 H HIS A 34 0.470 1.227 -3.599 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.530 -0.906 -3.682 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.071 2.065 -3.681 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.067 0.768 -3.051 1.00 0.00 H new ATOM 0 HD1 HIS A 34 0.377 2.335 -2.247 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.907 0.518 -0.379 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.812 2.407 0.267 1.00 0.00 H new ATOM 559 N SER A 35 -1.352 -0.781 -6.248 1.00 0.00 N ATOM 560 CA SER A 35 -1.632 -0.751 -7.679 1.00 0.00 C ATOM 561 C SER A 35 -3.111 -0.481 -7.939 1.00 0.00 C ATOM 562 O SER A 35 -3.960 -0.743 -7.088 1.00 0.00 O ATOM 563 CB SER A 35 -1.223 -2.074 -8.327 1.00 0.00 C ATOM 564 OG SER A 35 0.001 -2.549 -7.793 1.00 0.00 O ATOM 0 H SER A 35 -0.963 -1.662 -5.913 1.00 0.00 H new ATOM 0 HA SER A 35 -1.050 0.058 -8.121 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.005 -2.817 -8.168 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.125 -1.940 -9.404 1.00 0.00 H new ATOM 0 HG SER A 35 0.013 -3.528 -7.823 1.00 0.00 H new ATOM 570 N ASP A 36 -3.410 0.046 -9.123 1.00 0.00 N ATOM 571 CA ASP A 36 -4.785 0.353 -9.497 1.00 0.00 C ATOM 572 C ASP A 36 -5.555 -0.920 -9.836 1.00 0.00 C ATOM 573 O ASP A 36 -5.391 -1.488 -10.915 1.00 0.00 O ATOM 574 CB ASP A 36 -4.809 1.311 -10.691 1.00 0.00 C ATOM 575 CG ASP A 36 -5.796 2.447 -10.502 1.00 0.00 C ATOM 576 OD1 ASP A 36 -5.381 3.519 -10.016 1.00 0.00 O ATOM 577 OD2 ASP A 36 -6.984 2.262 -10.841 1.00 0.00 O ATOM 0 H ASP A 36 -2.718 0.269 -9.839 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.268 0.832 -8.645 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.811 1.722 -10.843 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.066 0.756 -11.593 1.00 0.00 H new ATOM 582 N ASN A 37 -6.394 -1.362 -8.905 1.00 0.00 N ATOM 583 CA ASN A 37 -7.190 -2.568 -9.102 1.00 0.00 C ATOM 584 C ASN A 37 -8.151 -2.398 -10.274 1.00 0.00 C ATOM 585 O ASN A 37 -8.471 -3.362 -10.972 1.00 0.00 O ATOM 586 CB ASN A 37 -7.972 -2.901 -7.830 1.00 0.00 C ATOM 587 CG ASN A 37 -8.028 -4.391 -7.559 1.00 0.00 C ATOM 588 OD1 ASN A 37 -9.101 -4.954 -7.341 1.00 0.00 O ATOM 589 ND2 ASN A 37 -6.868 -5.039 -7.568 1.00 0.00 N ATOM 0 H ASN A 37 -6.540 -0.903 -8.006 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.511 -3.390 -9.328 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.510 -2.397 -6.981 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.986 -2.512 -7.918 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.843 -6.043 -7.390 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.002 -4.532 -7.753 1.00 0.00 H new ATOM 596 N THR A 38 -8.608 -1.168 -10.485 1.00 0.00 N ATOM 597 CA THR A 38 -9.533 -0.872 -11.573 1.00 0.00 C ATOM 598 C THR A 38 -8.871 -1.102 -12.927 1.00 0.00 C ATOM 599 O THR A 38 -8.325 -0.176 -13.528 1.00 0.00 O ATOM 600 CB THR A 38 -10.026 0.572 -11.471 1.00 0.00 C ATOM 601 OG1 THR A 38 -9.914 1.047 -10.141 1.00 0.00 O ATOM 602 CG2 THR A 38 -11.467 0.744 -11.899 1.00 0.00 C ATOM 0 H THR A 38 -8.353 -0.360 -9.917 1.00 0.00 H new ATOM 0 HA THR A 38 -10.385 -1.546 -11.487 1.00 0.00 H new ATOM 0 HB THR A 38 -9.392 1.142 -12.149 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.054 1.502 -10.028 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.753 1.791 -11.802 1.00 0.00 H new ATOM 0 HG22 THR A 38 -11.578 0.432 -12.938 1.00 0.00 H new ATOM 0 HG23 THR A 38 -12.110 0.132 -11.266 1.00 0.00 H new ATOM 610 N THR A 39 -8.923 -2.341 -13.404 1.00 0.00 N ATOM 611 CA THR A 39 -8.330 -2.692 -14.689 1.00 0.00 C ATOM 612 C THR A 39 -9.409 -3.005 -15.720 1.00 0.00 C ATOM 613 O THR A 39 -9.437 -2.419 -16.802 1.00 0.00 O ATOM 614 CB THR A 39 -7.396 -3.893 -14.532 1.00 0.00 C ATOM 615 OG1 THR A 39 -7.924 -4.819 -13.598 1.00 0.00 O ATOM 616 CG2 THR A 39 -6.007 -3.514 -14.066 1.00 0.00 C ATOM 0 H THR A 39 -9.370 -3.119 -12.920 1.00 0.00 H new ATOM 0 HA THR A 39 -7.755 -1.836 -15.041 1.00 0.00 H new ATOM 0 HB THR A 39 -7.321 -4.333 -15.526 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.314 -5.581 -13.512 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.396 -4.412 -13.975 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.552 -2.837 -14.790 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.071 -3.019 -13.097 1.00 0.00 H new ATOM 624 N ALA A 40 -10.297 -3.931 -15.375 1.00 0.00 N ATOM 625 CA ALA A 40 -11.380 -4.323 -16.270 1.00 0.00 C ATOM 626 C ALA A 40 -12.521 -4.975 -15.497 1.00 0.00 C ATOM 627 O ALA A 40 -13.596 -4.394 -15.349 1.00 0.00 O ATOM 628 CB ALA A 40 -10.860 -5.267 -17.345 1.00 0.00 C ATOM 0 H ALA A 40 -10.288 -4.424 -14.482 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.768 -3.424 -16.748 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -11.679 -5.552 -18.006 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.083 -4.767 -17.924 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.445 -6.159 -16.876 1.00 0.00 H new ATOM 634 N THR A 41 -12.280 -6.188 -15.007 1.00 0.00 N ATOM 635 CA THR A 41 -13.288 -6.919 -14.248 1.00 0.00 C ATOM 636 C THR A 41 -13.093 -6.718 -12.749 1.00 0.00 C ATOM 637 O THR A 41 -12.211 -7.389 -12.173 1.00 0.00 O ATOM 638 CB THR A 41 -13.228 -8.409 -14.587 1.00 0.00 C ATOM 639 OG1 THR A 41 -13.297 -8.610 -15.987 1.00 0.00 O ATOM 640 CG2 THR A 41 -14.344 -9.213 -13.953 1.00 0.00 C ATOM 641 OXT THR A 41 -13.822 -5.890 -12.163 1.00 0.00 O ATOM 0 H THR A 41 -11.396 -6.684 -15.122 1.00 0.00 H new ATOM 0 HA THR A 41 -14.268 -6.529 -14.523 1.00 0.00 H new ATOM 0 HB THR A 41 -12.276 -8.757 -14.185 1.00 0.00 H new ATOM 0 HG1 THR A 41 -13.255 -9.569 -16.182 1.00 0.00 H new ATOM 0 HG21 THR A 41 -14.242 -10.261 -14.234 1.00 0.00 H new ATOM 0 HG22 THR A 41 -14.288 -9.121 -12.868 1.00 0.00 H new ATOM 0 HG23 THR A 41 -15.306 -8.836 -14.300 1.00 0.00 H new TER 649 THR A 41 HETATM 650 ZN ZN A 42 -2.282 1.964 1.968 1.00 0.00 ZN