USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 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 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD NoAdj-H: A 2 MED H : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Set 1.1: A 12 HIS : no HE2:sc= -2.96 K(o=-2.1,f=-14!) USER MOD Set 1.2: A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 30 THR OG1 : rot -172:sc= 0.84 USER MOD Single : A 1 ILE N :NH3+ -149:sc= -0.551 (180deg=-1.97!) USER MOD Single : A 2 MED CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.435 X(o=-0.44,f=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.549 F(o=-1.6,f=-0.55) USER MOD Single : A 37 GLN : amide:sc= -0.0742 K(o=-0.074,f=-1.2) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 7.004 10.585 -10.853 1.00 0.00 N ATOM 2 CA ILE A 1 7.095 11.420 -12.080 1.00 0.00 C ATOM 3 C ILE A 1 6.624 10.645 -13.306 1.00 0.00 C ATOM 4 O ILE A 1 7.216 9.631 -13.678 1.00 0.00 O ATOM 5 CB ILE A 1 8.537 11.908 -12.319 1.00 0.00 C ATOM 6 CG1 ILE A 1 9.099 12.554 -11.051 1.00 0.00 C ATOM 7 CG2 ILE A 1 8.580 12.889 -13.481 1.00 0.00 C ATOM 8 CD1 ILE A 1 10.596 12.391 -10.902 1.00 0.00 C ATOM 0 H1 ILE A 1 6.809 11.194 -10.032 1.00 0.00 H new ATOM 0 H2 ILE A 1 6.235 9.893 -10.960 1.00 0.00 H new ATOM 0 H3 ILE A 1 7.903 10.084 -10.707 1.00 0.00 H new ATOM 0 HA ILE A 1 6.447 12.283 -11.927 1.00 0.00 H new ATOM 0 HB ILE A 1 9.157 11.047 -12.571 1.00 0.00 H new ATOM 0 HG12 ILE A 1 8.856 13.617 -11.056 1.00 0.00 H new ATOM 0 HG13 ILE A 1 8.606 12.118 -10.182 1.00 0.00 H new ATOM 0 HG21 ILE A 1 9.606 13.224 -13.637 1.00 0.00 H new ATOM 0 HG22 ILE A 1 8.217 12.399 -14.385 1.00 0.00 H new ATOM 0 HG23 ILE A 1 7.948 13.748 -13.256 1.00 0.00 H new ATOM 0 HD11 ILE A 1 10.925 12.873 -9.981 1.00 0.00 H new ATOM 0 HD12 ILE A 1 10.845 11.330 -10.865 1.00 0.00 H new ATOM 0 HD13 ILE A 1 11.099 12.852 -11.752 1.00 0.00 H new HETATM 22 N MED A 2 5.554 11.129 -13.931 1.00 0.00 N HETATM 23 CA MED A 2 5.003 10.482 -15.115 1.00 0.00 C HETATM 24 C MED A 2 3.633 9.879 -14.817 1.00 0.00 C HETATM 25 O MED A 2 2.647 10.599 -14.662 1.00 0.00 O HETATM 26 CB MED A 2 4.890 11.486 -16.264 1.00 0.00 C HETATM 27 CG MED A 2 3.934 12.633 -15.977 1.00 0.00 C HETATM 28 SD MED A 2 4.619 14.242 -16.421 1.00 0.00 S HETATM 29 CE MED A 2 4.591 15.070 -14.833 1.00 0.00 C HETATM 0 HG3 MED A 2 3.007 12.474 -16.527 1.00 0.00 H new HETATM 0 HG2 MED A 2 3.680 12.631 -14.917 1.00 0.00 H new HETATM 0 HE3 MED A 2 4.986 16.080 -14.942 1.00 0.00 H new HETATM 0 HE2 MED A 2 3.566 15.119 -14.466 1.00 0.00 H new HETATM 0 HE1 MED A 2 5.204 14.516 -14.123 1.00 0.00 H new HETATM 0 HB3 MED A 2 5.878 11.893 -16.479 1.00 0.00 H new HETATM 0 HB2 MED A 2 4.558 10.963 -17.161 1.00 0.00 H new HETATM 0 HA MED A 2 5.679 9.679 -15.407 1.00 0.00 H new ATOM 39 N PHE A 3 3.579 8.554 -14.737 1.00 0.00 N ATOM 40 CA PHE A 3 2.331 7.854 -14.458 1.00 0.00 C ATOM 41 C PHE A 3 2.413 7.097 -13.136 1.00 0.00 C ATOM 42 O PHE A 3 2.728 5.907 -13.109 1.00 0.00 O ATOM 43 CB PHE A 3 2.001 6.886 -15.595 1.00 0.00 C ATOM 44 CG PHE A 3 0.541 6.851 -15.950 1.00 0.00 C ATOM 45 CD1 PHE A 3 -0.385 6.304 -15.075 1.00 0.00 C ATOM 46 CD2 PHE A 3 0.096 7.364 -17.157 1.00 0.00 C ATOM 47 CE1 PHE A 3 -1.728 6.271 -15.399 1.00 0.00 C ATOM 48 CE2 PHE A 3 -1.246 7.333 -17.487 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.159 6.786 -16.607 1.00 0.00 C ATOM 0 H PHE A 3 4.386 7.943 -14.862 1.00 0.00 H new ATOM 0 HA PHE A 3 1.537 8.597 -14.380 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.575 7.167 -16.478 1.00 0.00 H new ATOM 0 HB3 PHE A 3 2.322 5.883 -15.312 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.053 5.899 -14.130 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.806 7.793 -17.849 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.440 5.843 -14.709 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -1.580 7.736 -18.432 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.208 6.761 -16.862 1.00 0.00 H new ATOM 59 N PHE A 4 2.127 7.794 -12.041 1.00 0.00 N ATOM 60 CA PHE A 4 2.167 7.185 -10.716 1.00 0.00 C ATOM 61 C PHE A 4 1.169 7.854 -9.777 1.00 0.00 C ATOM 62 O PHE A 4 1.402 8.962 -9.292 1.00 0.00 O ATOM 63 CB PHE A 4 3.579 7.280 -10.131 1.00 0.00 C ATOM 64 CG PHE A 4 4.562 6.353 -10.787 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.413 4.979 -10.685 1.00 0.00 C ATOM 66 CD2 PHE A 4 5.636 6.856 -11.505 1.00 0.00 C ATOM 67 CE1 PHE A 4 5.316 4.124 -11.288 1.00 0.00 C ATOM 68 CE2 PHE A 4 6.541 6.005 -12.110 1.00 0.00 C ATOM 69 CZ PHE A 4 6.381 4.637 -12.001 1.00 0.00 C ATOM 0 H PHE A 4 1.865 8.780 -12.045 1.00 0.00 H new ATOM 0 HA PHE A 4 1.892 6.135 -10.818 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.937 8.305 -10.230 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.538 7.058 -9.065 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.582 4.572 -10.128 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.767 7.924 -11.592 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.189 3.055 -11.201 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.373 6.409 -12.668 1.00 0.00 H new ATOM 0 HZ PHE A 4 7.088 3.970 -12.473 1.00 0.00 H new ATOM 79 N GLU A 5 0.056 7.174 -9.523 1.00 0.00 N ATOM 80 CA GLU A 5 -0.980 7.702 -8.642 1.00 0.00 C ATOM 81 C GLU A 5 -1.920 6.590 -8.182 1.00 0.00 C ATOM 82 O GLU A 5 -2.785 6.144 -8.935 1.00 0.00 O ATOM 83 CB GLU A 5 -1.775 8.799 -9.356 1.00 0.00 C ATOM 84 CG GLU A 5 -1.834 10.106 -8.583 1.00 0.00 C ATOM 85 CD GLU A 5 -2.029 11.308 -9.487 1.00 0.00 C ATOM 86 OE1 GLU A 5 -1.054 11.712 -10.154 1.00 0.00 O ATOM 87 OE2 GLU A 5 -3.157 11.844 -9.528 1.00 0.00 O ATOM 0 H GLU A 5 -0.152 6.256 -9.915 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.495 8.129 -7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.328 8.984 -10.333 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.790 8.444 -9.532 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.651 10.061 -7.862 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.913 10.229 -8.014 1.00 0.00 H new ATOM 94 N MET A 6 -1.742 6.147 -6.941 1.00 0.00 N ATOM 95 CA MET A 6 -2.573 5.087 -6.383 1.00 0.00 C ATOM 96 C MET A 6 -3.578 5.652 -5.382 1.00 0.00 C ATOM 97 O MET A 6 -3.591 6.852 -5.110 1.00 0.00 O ATOM 98 CB MET A 6 -1.699 4.030 -5.706 1.00 0.00 C ATOM 99 CG MET A 6 -0.582 3.507 -6.595 1.00 0.00 C ATOM 100 SD MET A 6 0.958 3.242 -5.694 1.00 0.00 S ATOM 101 CE MET A 6 2.149 3.310 -7.031 1.00 0.00 C ATOM 0 H MET A 6 -1.031 6.505 -6.304 1.00 0.00 H new ATOM 0 HA MET A 6 -3.125 4.623 -7.200 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.264 4.455 -4.801 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.327 3.195 -5.396 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.896 2.569 -7.053 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.407 4.214 -7.406 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.153 3.163 -6.632 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.928 2.526 -7.756 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.092 4.283 -7.520 1.00 0.00 H new ATOM 111 N GLN A 7 -4.417 4.777 -4.837 1.00 0.00 N ATOM 112 CA GLN A 7 -5.426 5.186 -3.867 1.00 0.00 C ATOM 113 C GLN A 7 -5.275 4.403 -2.565 1.00 0.00 C ATOM 114 O GLN A 7 -4.279 3.710 -2.359 1.00 0.00 O ATOM 115 CB GLN A 7 -6.828 4.979 -4.444 1.00 0.00 C ATOM 116 CG GLN A 7 -7.019 5.606 -5.816 1.00 0.00 C ATOM 117 CD GLN A 7 -8.481 5.807 -6.166 1.00 0.00 C ATOM 118 OE1 GLN A 7 -9.137 4.904 -6.685 1.00 0.00 O ATOM 119 NE2 GLN A 7 -8.999 6.996 -5.883 1.00 0.00 N ATOM 0 H GLN A 7 -4.418 3.780 -5.051 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.283 6.245 -3.651 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.030 3.910 -4.511 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.561 5.400 -3.756 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.506 6.567 -5.847 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.553 4.972 -6.570 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.419 7.716 -5.453 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.978 7.190 -6.096 1.00 0.00 H new ATOM 128 N ALA A 8 -6.269 4.518 -1.691 1.00 0.00 N ATOM 129 CA ALA A 8 -6.243 3.820 -0.411 1.00 0.00 C ATOM 130 C ALA A 8 -6.939 2.467 -0.509 1.00 0.00 C ATOM 131 O ALA A 8 -7.919 2.313 -1.238 1.00 0.00 O ATOM 132 CB ALA A 8 -6.890 4.675 0.668 1.00 0.00 C ATOM 0 H ALA A 8 -7.101 5.087 -1.845 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.202 3.643 -0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.864 4.142 1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.345 5.614 0.763 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.925 4.882 0.396 1.00 0.00 H new ATOM 138 N CYS A 9 -6.427 1.489 0.232 1.00 0.00 N ATOM 139 CA CYS A 9 -6.997 0.147 0.231 1.00 0.00 C ATOM 140 C CYS A 9 -8.313 0.110 0.999 1.00 0.00 C ATOM 141 O CYS A 9 -9.178 -0.723 0.727 1.00 0.00 O ATOM 142 CB CYS A 9 -6.012 -0.845 0.847 1.00 0.00 C ATOM 143 SG CYS A 9 -6.332 -2.584 0.407 1.00 0.00 S ATOM 0 H CYS A 9 -5.617 1.602 0.842 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.193 -0.134 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.003 -0.582 0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.043 -0.745 1.932 1.00 0.00 H new ATOM 148 N TRP A 10 -8.458 1.015 1.958 1.00 0.00 N ATOM 149 CA TRP A 10 -9.673 1.084 2.766 1.00 0.00 C ATOM 150 C TRP A 10 -10.701 2.007 2.117 1.00 0.00 C ATOM 151 O TRP A 10 -11.907 1.811 2.266 1.00 0.00 O ATOM 152 CB TRP A 10 -9.371 1.570 4.193 1.00 0.00 C ATOM 153 CG TRP A 10 -7.987 2.109 4.384 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.815 1.409 4.418 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.644 3.475 4.567 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.760 2.271 4.612 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.249 3.549 4.707 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.396 4.640 4.624 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.587 4.760 4.902 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.745 5.844 4.818 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.350 5.896 4.953 1.00 0.00 C ATOM 0 H TRP A 10 -7.752 1.711 2.197 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.082 0.076 2.824 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.089 2.345 4.459 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.524 0.742 4.885 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.729 0.338 4.309 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.778 2.004 4.675 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.470 4.607 4.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.513 4.801 5.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.319 6.758 4.866 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.868 6.851 5.100 1.00 0.00 H new ATOM 172 N SER A 11 -10.213 3.015 1.400 1.00 0.00 N ATOM 173 CA SER A 11 -11.087 3.972 0.730 1.00 0.00 C ATOM 174 C SER A 11 -12.074 3.263 -0.194 1.00 0.00 C ATOM 175 O SER A 11 -13.197 3.728 -0.392 1.00 0.00 O ATOM 176 CB SER A 11 -10.257 4.978 -0.069 1.00 0.00 C ATOM 177 OG SER A 11 -11.086 5.804 -0.867 1.00 0.00 O ATOM 0 H SER A 11 -9.217 3.190 1.268 1.00 0.00 H new ATOM 0 HA SER A 11 -11.654 4.502 1.495 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.672 5.595 0.613 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.549 4.446 -0.704 1.00 0.00 H new ATOM 0 HG SER A 11 -10.531 6.439 -1.366 1.00 0.00 H new ATOM 183 N HIS A 12 -11.645 2.138 -0.759 1.00 0.00 N ATOM 184 CA HIS A 12 -12.492 1.368 -1.664 1.00 0.00 C ATOM 185 C HIS A 12 -12.907 0.035 -1.042 1.00 0.00 C ATOM 186 O HIS A 12 -13.420 -0.846 -1.732 1.00 0.00 O ATOM 187 CB HIS A 12 -11.760 1.118 -2.984 1.00 0.00 C ATOM 188 CG HIS A 12 -10.492 0.339 -2.826 1.00 0.00 C ATOM 189 ND1 HIS A 12 -10.460 -0.962 -2.369 1.00 0.00 N ATOM 190 CD2 HIS A 12 -9.204 0.683 -3.067 1.00 0.00 C ATOM 191 CE1 HIS A 12 -9.209 -1.384 -2.336 1.00 0.00 C ATOM 192 NE2 HIS A 12 -8.428 -0.406 -2.755 1.00 0.00 N ATOM 0 H HIS A 12 -10.718 1.740 -0.607 1.00 0.00 H new ATOM 0 HA HIS A 12 -13.394 1.950 -1.852 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.424 0.582 -3.662 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.532 2.076 -3.451 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -11.275 -1.512 -2.099 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.853 1.636 -3.436 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.881 -2.363 -2.020 1.00 0.00 H new ATOM 201 N SER A 13 -12.687 -0.109 0.263 1.00 0.00 N ATOM 202 CA SER A 13 -13.043 -1.336 0.970 1.00 0.00 C ATOM 203 C SER A 13 -12.417 -2.558 0.302 1.00 0.00 C ATOM 204 O SER A 13 -13.064 -3.246 -0.487 1.00 0.00 O ATOM 205 CB SER A 13 -14.564 -1.493 1.024 1.00 0.00 C ATOM 206 OG SER A 13 -14.976 -2.048 2.261 1.00 0.00 O ATOM 0 H SER A 13 -12.264 0.609 0.852 1.00 0.00 H new ATOM 0 HA SER A 13 -12.653 -1.264 1.985 1.00 0.00 H new ATOM 0 HB2 SER A 13 -15.038 -0.522 0.882 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.896 -2.133 0.206 1.00 0.00 H new ATOM 0 HG SER A 13 -15.952 -2.136 2.271 1.00 0.00 H new ATOM 212 N GLY A 14 -11.155 -2.822 0.626 1.00 0.00 N ATOM 213 CA GLY A 14 -10.462 -3.961 0.050 1.00 0.00 C ATOM 214 C GLY A 14 -9.809 -4.834 1.104 1.00 0.00 C ATOM 215 O GLY A 14 -10.270 -4.892 2.244 1.00 0.00 O ATOM 0 H GLY A 14 -10.599 -2.268 1.277 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.168 -4.559 -0.527 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.702 -3.606 -0.646 1.00 0.00 H new ATOM 219 N VAL A 15 -8.734 -5.517 0.723 1.00 0.00 N ATOM 220 CA VAL A 15 -8.018 -6.390 1.645 1.00 0.00 C ATOM 221 C VAL A 15 -6.511 -6.269 1.446 1.00 0.00 C ATOM 222 O VAL A 15 -6.053 -5.775 0.418 1.00 0.00 O ATOM 223 CB VAL A 15 -8.432 -7.865 1.461 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.921 -8.714 2.614 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.944 -7.985 1.330 1.00 0.00 C ATOM 0 H VAL A 15 -8.340 -5.482 -0.217 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.280 -6.072 2.654 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.980 -8.235 0.541 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.224 -9.750 2.465 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.833 -8.656 2.654 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.339 -8.345 3.551 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.216 -9.033 1.201 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.419 -7.595 2.230 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.281 -7.414 0.465 1.00 0.00 H new ATOM 235 N CYS A 16 -5.745 -6.720 2.431 1.00 0.00 N ATOM 236 CA CYS A 16 -4.290 -6.659 2.351 1.00 0.00 C ATOM 237 C CYS A 16 -3.670 -7.996 2.738 1.00 0.00 C ATOM 238 O CYS A 16 -3.755 -8.423 3.889 1.00 0.00 O ATOM 239 CB CYS A 16 -3.755 -5.545 3.252 1.00 0.00 C ATOM 240 SG CYS A 16 -4.175 -3.866 2.677 1.00 0.00 S ATOM 0 H CYS A 16 -6.105 -7.131 3.292 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.013 -6.440 1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.150 -5.683 4.258 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.671 -5.635 3.320 1.00 0.00 H new ATOM 245 N ARG A 17 -3.049 -8.656 1.766 1.00 0.00 N ATOM 246 CA ARG A 17 -2.419 -9.952 2.001 1.00 0.00 C ATOM 247 C ARG A 17 -0.919 -9.894 1.734 1.00 0.00 C ATOM 248 O ARG A 17 -0.402 -8.892 1.240 1.00 0.00 O ATOM 249 CB ARG A 17 -3.062 -11.020 1.117 1.00 0.00 C ATOM 250 CG ARG A 17 -4.582 -11.010 1.162 1.00 0.00 C ATOM 251 CD ARG A 17 -5.134 -12.323 1.693 1.00 0.00 C ATOM 252 NE ARG A 17 -6.592 -12.309 1.782 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.304 -13.222 2.440 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.696 -14.220 3.069 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.627 -13.135 2.471 1.00 0.00 N ATOM 0 H ARG A 17 -2.968 -8.316 0.808 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.570 -10.212 3.049 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.736 -10.873 0.087 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.704 -12.001 1.428 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.923 -10.189 1.793 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.975 -10.827 0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.819 -13.138 1.042 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.713 -12.521 2.679 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.094 -11.556 1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.679 -14.290 3.050 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.246 -14.917 3.572 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.099 -12.369 1.991 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.172 -13.834 2.975 1.00 0.00 H new ATOM 269 N ASP A 18 -0.228 -10.981 2.063 1.00 0.00 N ATOM 270 CA ASP A 18 1.209 -11.064 1.861 1.00 0.00 C ATOM 271 C ASP A 18 1.545 -11.099 0.376 1.00 0.00 C ATOM 272 O ASP A 18 0.897 -11.797 -0.405 1.00 0.00 O ATOM 273 CB ASP A 18 1.774 -12.304 2.558 1.00 0.00 C ATOM 274 CG ASP A 18 2.646 -11.952 3.747 1.00 0.00 C ATOM 275 OD1 ASP A 18 2.214 -11.125 4.577 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.764 -12.502 3.846 1.00 0.00 O ATOM 0 H ASP A 18 -0.644 -11.818 2.472 1.00 0.00 H new ATOM 0 HA ASP A 18 1.666 -10.175 2.297 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.951 -12.938 2.889 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.356 -12.885 1.843 1.00 0.00 H new ATOM 281 N LYS A 19 2.558 -10.337 -0.002 1.00 0.00 N ATOM 282 CA LYS A 19 2.991 -10.267 -1.393 1.00 0.00 C ATOM 283 C LYS A 19 3.538 -11.608 -1.879 1.00 0.00 C ATOM 284 O LYS A 19 3.705 -11.817 -3.081 1.00 0.00 O ATOM 285 CB LYS A 19 4.058 -9.183 -1.559 1.00 0.00 C ATOM 286 CG LYS A 19 5.319 -9.441 -0.750 1.00 0.00 C ATOM 287 CD LYS A 19 6.382 -8.388 -1.022 1.00 0.00 C ATOM 288 CE LYS A 19 7.434 -8.893 -1.997 1.00 0.00 C ATOM 289 NZ LYS A 19 8.797 -8.881 -1.399 1.00 0.00 N ATOM 0 H LYS A 19 3.100 -9.755 0.636 1.00 0.00 H new ATOM 0 HA LYS A 19 2.120 -10.017 -1.998 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.323 -9.104 -2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.637 -8.222 -1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.076 -9.448 0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.713 -10.428 -0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.912 -7.491 -1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.861 -8.103 -0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.183 -9.907 -2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.425 -8.273 -2.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.485 -9.232 -2.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.047 -7.910 -1.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.813 -9.493 -0.558 1.00 0.00 H new ATOM 303 N SER A 20 3.820 -12.513 -0.946 1.00 0.00 N ATOM 304 CA SER A 20 4.355 -13.825 -1.295 1.00 0.00 C ATOM 305 C SER A 20 3.244 -14.864 -1.443 1.00 0.00 C ATOM 306 O SER A 20 3.511 -16.065 -1.456 1.00 0.00 O ATOM 307 CB SER A 20 5.360 -14.284 -0.237 1.00 0.00 C ATOM 308 OG SER A 20 6.581 -14.686 -0.834 1.00 0.00 O ATOM 0 H SER A 20 3.687 -12.363 0.054 1.00 0.00 H new ATOM 0 HA SER A 20 4.859 -13.732 -2.257 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.546 -13.474 0.468 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.940 -15.113 0.333 1.00 0.00 H new ATOM 0 HG SER A 20 7.207 -14.973 -0.137 1.00 0.00 H new ATOM 314 N GLU A 21 2.000 -14.403 -1.560 1.00 0.00 N ATOM 315 CA GLU A 21 0.872 -15.299 -1.712 1.00 0.00 C ATOM 316 C GLU A 21 0.602 -15.580 -3.178 1.00 0.00 C ATOM 317 O GLU A 21 0.953 -14.795 -4.059 1.00 0.00 O ATOM 318 CB GLU A 21 -0.376 -14.712 -1.055 1.00 0.00 C ATOM 319 CG GLU A 21 -1.099 -15.691 -0.146 1.00 0.00 C ATOM 320 CD GLU A 21 -2.529 -15.947 -0.580 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.275 -14.964 -0.776 1.00 0.00 O ATOM 322 OE2 GLU A 21 -2.903 -17.130 -0.725 1.00 0.00 O ATOM 0 H GLU A 21 1.755 -13.413 -1.552 1.00 0.00 H new ATOM 0 HA GLU A 21 1.120 -16.238 -1.217 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.093 -13.832 -0.477 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.062 -14.375 -1.832 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.554 -16.635 -0.129 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.097 -15.304 0.873 1.00 0.00 H new ATOM 329 N ARG A 22 -0.018 -16.715 -3.418 1.00 0.00 N ATOM 330 CA ARG A 22 -0.351 -17.152 -4.760 1.00 0.00 C ATOM 331 C ARG A 22 -1.854 -17.077 -5.017 1.00 0.00 C ATOM 332 O ARG A 22 -2.301 -17.178 -6.159 1.00 0.00 O ATOM 333 CB ARG A 22 0.142 -18.581 -4.950 1.00 0.00 C ATOM 334 CG ARG A 22 1.461 -18.670 -5.693 1.00 0.00 C ATOM 335 CD ARG A 22 1.343 -19.498 -6.965 1.00 0.00 C ATOM 336 NE ARG A 22 0.253 -19.037 -7.824 1.00 0.00 N ATOM 337 CZ ARG A 22 -0.946 -19.615 -7.888 1.00 0.00 C ATOM 338 NH1 ARG A 22 -1.232 -20.668 -7.131 1.00 0.00 N ATOM 339 NH2 ARG A 22 -1.868 -19.133 -8.710 1.00 0.00 N ATOM 0 H ARG A 22 -0.307 -17.364 -2.686 1.00 0.00 H new ATOM 0 HA ARG A 22 0.136 -16.488 -5.474 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.251 -19.052 -3.973 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.612 -19.148 -5.495 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.804 -17.666 -5.944 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.215 -19.111 -5.042 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.282 -19.451 -7.516 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.179 -20.543 -6.702 1.00 0.00 H new ATOM 0 HE ARG A 22 0.421 -18.221 -8.412 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.531 -21.042 -6.492 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.153 -21.102 -7.188 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.659 -18.322 -9.292 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.786 -19.574 -8.761 1.00 0.00 H new ATOM 353 N ASN A 23 -2.628 -16.906 -3.952 1.00 0.00 N ATOM 354 CA ASN A 23 -4.081 -16.825 -4.071 1.00 0.00 C ATOM 355 C ASN A 23 -4.583 -15.439 -3.680 1.00 0.00 C ATOM 356 O ASN A 23 -5.198 -15.265 -2.627 1.00 0.00 O ATOM 357 CB ASN A 23 -4.745 -17.889 -3.196 1.00 0.00 C ATOM 358 CG ASN A 23 -6.035 -18.410 -3.799 1.00 0.00 C ATOM 359 OD1 ASN A 23 -6.050 -18.924 -4.917 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.130 -18.278 -3.058 1.00 0.00 N ATOM 0 H ASN A 23 -2.276 -16.821 -2.998 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.346 -17.005 -5.113 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.054 -18.719 -3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.951 -17.469 -2.211 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.028 -18.609 -3.411 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.073 -17.846 -2.136 1.00 0.00 H new ATOM 367 N CYS A 24 -4.315 -14.456 -4.532 1.00 0.00 N ATOM 368 CA CYS A 24 -4.741 -13.086 -4.270 1.00 0.00 C ATOM 369 C CYS A 24 -5.064 -12.350 -5.567 1.00 0.00 C ATOM 370 O CYS A 24 -4.421 -12.568 -6.594 1.00 0.00 O ATOM 371 CB CYS A 24 -3.652 -12.333 -3.504 1.00 0.00 C ATOM 372 SG CYS A 24 -4.284 -11.033 -2.397 1.00 0.00 S ATOM 0 H CYS A 24 -3.806 -14.581 -5.407 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.647 -13.126 -3.665 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.076 -13.048 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.965 -11.883 -4.220 1.00 0.00 H new ATOM 377 N LYS A 25 -6.058 -11.469 -5.506 1.00 0.00 N ATOM 378 CA LYS A 25 -6.464 -10.686 -6.668 1.00 0.00 C ATOM 379 C LYS A 25 -5.812 -9.305 -6.630 1.00 0.00 C ATOM 380 O LYS A 25 -6.363 -8.368 -6.052 1.00 0.00 O ATOM 381 CB LYS A 25 -7.987 -10.546 -6.709 1.00 0.00 C ATOM 382 CG LYS A 25 -8.568 -10.635 -8.110 1.00 0.00 C ATOM 383 CD LYS A 25 -8.034 -9.530 -9.006 1.00 0.00 C ATOM 384 CE LYS A 25 -8.661 -9.583 -10.390 1.00 0.00 C ATOM 385 NZ LYS A 25 -7.972 -8.675 -11.348 1.00 0.00 N ATOM 0 H LYS A 25 -6.598 -11.279 -4.662 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.135 -11.206 -7.568 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.432 -11.325 -6.090 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.268 -9.589 -6.268 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.327 -11.605 -8.544 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.655 -10.570 -8.059 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.237 -8.561 -8.550 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.951 -9.621 -9.092 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.622 -10.605 -10.767 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.714 -9.308 -10.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.430 -8.741 -12.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.031 -7.696 -11.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.973 -8.953 -11.433 1.00 0.00 H new ATOM 399 N PRO A 26 -4.621 -9.160 -7.240 1.00 0.00 N ATOM 400 CA PRO A 26 -3.891 -7.887 -7.264 1.00 0.00 C ATOM 401 C PRO A 26 -4.734 -6.737 -7.802 1.00 0.00 C ATOM 402 O PRO A 26 -5.140 -6.739 -8.964 1.00 0.00 O ATOM 403 CB PRO A 26 -2.697 -8.159 -8.192 1.00 0.00 C ATOM 404 CG PRO A 26 -3.016 -9.439 -8.890 1.00 0.00 C ATOM 405 CD PRO A 26 -3.884 -10.218 -7.947 1.00 0.00 C ATOM 0 HA PRO A 26 -3.599 -7.578 -6.260 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.562 -7.346 -8.906 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.770 -8.242 -7.624 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -3.532 -9.252 -9.832 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.107 -9.990 -9.129 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.555 -10.894 -8.478 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.294 -10.827 -7.263 1.00 0.00 H new ATOM 413 N MET A 27 -4.984 -5.750 -6.947 1.00 0.00 N ATOM 414 CA MET A 27 -5.770 -4.583 -7.333 1.00 0.00 C ATOM 415 C MET A 27 -4.873 -3.357 -7.470 1.00 0.00 C ATOM 416 O MET A 27 -4.261 -2.912 -6.498 1.00 0.00 O ATOM 417 CB MET A 27 -6.867 -4.317 -6.302 1.00 0.00 C ATOM 418 CG MET A 27 -8.111 -3.672 -6.891 1.00 0.00 C ATOM 419 SD MET A 27 -9.477 -3.597 -5.716 1.00 0.00 S ATOM 420 CE MET A 27 -9.947 -1.875 -5.853 1.00 0.00 C ATOM 0 H MET A 27 -4.654 -5.735 -5.982 1.00 0.00 H new ATOM 0 HA MET A 27 -6.235 -4.785 -8.298 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.145 -5.259 -5.829 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.469 -3.672 -5.519 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.869 -2.663 -7.226 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.424 -4.233 -7.771 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.783 -1.672 -5.184 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.101 -1.244 -5.579 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.243 -1.659 -6.880 1.00 0.00 H new ATOM 430 N ALA A 28 -4.794 -2.818 -8.681 1.00 0.00 N ATOM 431 CA ALA A 28 -3.966 -1.649 -8.944 1.00 0.00 C ATOM 432 C ALA A 28 -4.590 -0.387 -8.361 1.00 0.00 C ATOM 433 O ALA A 28 -5.622 -0.441 -7.693 1.00 0.00 O ATOM 434 CB ALA A 28 -3.746 -1.488 -10.441 1.00 0.00 C ATOM 0 H ALA A 28 -5.294 -3.173 -9.496 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.002 -1.801 -8.458 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.126 -0.611 -10.625 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.247 -2.374 -10.833 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.708 -1.363 -10.939 1.00 0.00 H new ATOM 440 N TRP A 29 -3.955 0.750 -8.628 1.00 0.00 N ATOM 441 CA TRP A 29 -4.432 2.041 -8.146 1.00 0.00 C ATOM 442 C TRP A 29 -4.860 1.974 -6.681 1.00 0.00 C ATOM 443 O TRP A 29 -5.920 2.479 -6.310 1.00 0.00 O ATOM 444 CB TRP A 29 -5.594 2.532 -9.011 1.00 0.00 C ATOM 445 CG TRP A 29 -5.519 2.071 -10.435 1.00 0.00 C ATOM 446 CD1 TRP A 29 -6.352 1.186 -11.056 1.00 0.00 C ATOM 447 CD2 TRP A 29 -4.555 2.471 -11.414 1.00 0.00 C ATOM 448 NE1 TRP A 29 -5.965 1.012 -12.362 1.00 0.00 N ATOM 449 CE2 TRP A 29 -4.864 1.791 -12.607 1.00 0.00 C ATOM 450 CE3 TRP A 29 -3.461 3.341 -11.398 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.117 1.953 -13.771 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -2.720 3.501 -12.554 1.00 0.00 C ATOM 453 CH2 TRP A 29 -3.052 2.810 -13.727 1.00 0.00 C ATOM 0 H TRP A 29 -3.100 0.802 -9.182 1.00 0.00 H new ATOM 0 HA TRP A 29 -3.605 2.747 -8.219 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.532 2.187 -8.575 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.615 3.622 -8.991 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.192 0.694 -10.589 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -6.422 0.402 -13.040 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.199 3.879 -10.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -4.370 1.421 -14.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.872 4.169 -12.553 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -2.455 2.957 -14.615 1.00 0.00 H new ATOM 464 N THR A 30 -4.025 1.355 -5.852 1.00 0.00 N ATOM 465 CA THR A 30 -4.318 1.231 -4.428 1.00 0.00 C ATOM 466 C THR A 30 -3.197 0.503 -3.696 1.00 0.00 C ATOM 467 O THR A 30 -2.600 -0.435 -4.225 1.00 0.00 O ATOM 468 CB THR A 30 -5.640 0.495 -4.215 1.00 0.00 C ATOM 469 OG1 THR A 30 -5.920 0.364 -2.833 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.661 -0.890 -4.825 1.00 0.00 C ATOM 0 H THR A 30 -3.143 0.933 -6.141 1.00 0.00 H new ATOM 0 HA THR A 30 -4.400 2.238 -4.018 1.00 0.00 H new ATOM 0 HB THR A 30 -6.394 1.102 -4.715 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.696 -0.222 -2.711 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.628 -1.356 -4.637 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.497 -0.817 -5.900 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.873 -1.496 -4.378 1.00 0.00 H new ATOM 478 N TYR A 31 -2.918 0.945 -2.474 1.00 0.00 N ATOM 479 CA TYR A 31 -1.869 0.341 -1.660 1.00 0.00 C ATOM 480 C TYR A 31 -2.303 0.242 -0.199 1.00 0.00 C ATOM 481 O TYR A 31 -3.317 0.814 0.197 1.00 0.00 O ATOM 482 CB TYR A 31 -0.578 1.155 -1.767 1.00 0.00 C ATOM 483 CG TYR A 31 -0.714 2.576 -1.267 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.374 3.538 -2.021 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.181 2.953 -0.041 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.499 4.837 -1.567 1.00 0.00 C ATOM 487 CE2 TYR A 31 -0.303 4.251 0.420 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.962 5.188 -0.347 1.00 0.00 C ATOM 489 OH TYR A 31 -1.085 6.482 0.109 1.00 0.00 O ATOM 0 H TYR A 31 -3.405 1.721 -2.025 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.687 -0.666 -2.035 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.206 0.653 -1.200 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.256 1.174 -2.808 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.796 3.266 -2.977 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.337 2.221 0.561 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.015 5.574 -2.165 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.116 4.529 1.376 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.653 6.563 0.985 1.00 0.00 H new ATOM 499 N CYS A 32 -1.524 -0.485 0.596 1.00 0.00 N ATOM 500 CA CYS A 32 -1.826 -0.655 2.015 1.00 0.00 C ATOM 501 C CYS A 32 -0.895 0.198 2.872 1.00 0.00 C ATOM 502 O CYS A 32 -0.049 0.926 2.352 1.00 0.00 O ATOM 503 CB CYS A 32 -1.697 -2.128 2.414 1.00 0.00 C ATOM 504 SG CYS A 32 -2.886 -2.667 3.687 1.00 0.00 S ATOM 0 H CYS A 32 -0.680 -0.965 0.283 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.852 -0.329 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.829 -2.746 1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.686 -2.306 2.779 1.00 0.00 H new ATOM 509 N GLU A 33 -1.057 0.101 4.186 1.00 0.00 N ATOM 510 CA GLU A 33 -0.232 0.862 5.118 1.00 0.00 C ATOM 511 C GLU A 33 1.157 0.244 5.245 1.00 0.00 C ATOM 512 O GLU A 33 2.130 0.938 5.543 1.00 0.00 O ATOM 513 CB GLU A 33 -0.903 0.923 6.491 1.00 0.00 C ATOM 514 CG GLU A 33 -1.218 -0.445 7.076 1.00 0.00 C ATOM 515 CD GLU A 33 -0.293 -0.819 8.218 1.00 0.00 C ATOM 516 OE1 GLU A 33 -0.459 -0.259 9.323 1.00 0.00 O ATOM 517 OE2 GLU A 33 0.595 -1.671 8.010 1.00 0.00 O ATOM 0 H GLU A 33 -1.753 -0.498 4.631 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.125 1.874 4.728 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.253 1.463 7.180 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.827 1.496 6.409 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.249 -0.456 7.430 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.143 -1.198 6.291 1.00 0.00 H new ATOM 524 N ASN A 34 1.243 -1.063 5.017 1.00 0.00 N ATOM 525 CA ASN A 34 2.515 -1.772 5.106 1.00 0.00 C ATOM 526 C ASN A 34 3.227 -1.774 3.758 1.00 0.00 C ATOM 527 O ASN A 34 2.587 -1.808 2.707 1.00 0.00 O ATOM 528 CB ASN A 34 2.290 -3.208 5.581 1.00 0.00 C ATOM 529 CG ASN A 34 3.340 -3.659 6.577 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.048 -3.863 7.755 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.572 -3.816 6.107 1.00 0.00 N ATOM 0 H ASN A 34 0.448 -1.652 4.770 1.00 0.00 H new ATOM 0 HA ASN A 34 3.144 -1.254 5.830 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.303 -3.286 6.037 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.298 -3.878 4.721 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.321 -4.117 6.730 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.769 -3.636 5.123 1.00 0.00 H new ATOM 538 N ARG A 35 4.556 -1.733 3.795 1.00 0.00 N ATOM 539 CA ARG A 35 5.354 -1.728 2.576 1.00 0.00 C ATOM 540 C ARG A 35 5.708 -3.148 2.133 1.00 0.00 C ATOM 541 O ARG A 35 6.640 -3.346 1.354 1.00 0.00 O ATOM 542 CB ARG A 35 6.630 -0.910 2.789 1.00 0.00 C ATOM 543 CG ARG A 35 6.706 0.336 1.921 1.00 0.00 C ATOM 544 CD ARG A 35 7.569 0.110 0.690 1.00 0.00 C ATOM 545 NE ARG A 35 6.765 -0.112 -0.510 1.00 0.00 N ATOM 546 CZ ARG A 35 7.219 0.057 -1.750 1.00 0.00 C ATOM 547 NH1 ARG A 35 8.470 0.446 -1.960 1.00 0.00 N ATOM 548 NH2 ARG A 35 6.419 -0.165 -2.785 1.00 0.00 N ATOM 0 H ARG A 35 5.101 -1.703 4.656 1.00 0.00 H new ATOM 0 HA ARG A 35 4.758 -1.270 1.786 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.693 -0.617 3.837 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.495 -1.540 2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.702 0.627 1.613 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.113 1.162 2.504 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.216 0.974 0.538 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.218 -0.750 0.855 1.00 0.00 H new ATOM 0 HE ARG A 35 5.798 -0.414 -0.390 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.090 0.617 -1.169 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.811 0.574 -2.913 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.456 -0.465 -2.630 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.767 -0.036 -3.735 1.00 0.00 H new ATOM 562 N ASN A 36 4.963 -4.132 2.630 1.00 0.00 N ATOM 563 CA ASN A 36 5.205 -5.523 2.279 1.00 0.00 C ATOM 564 C ASN A 36 3.888 -6.270 2.083 1.00 0.00 C ATOM 565 O ASN A 36 3.850 -7.500 2.096 1.00 0.00 O ATOM 566 CB ASN A 36 6.029 -6.202 3.371 1.00 0.00 C ATOM 567 CG ASN A 36 6.878 -7.335 2.833 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.682 -7.037 1.820 1.00 0.00 O flip ATOM 569 ND2 ASN A 36 6.813 -8.464 3.320 1.00 0.00 N flip ATOM 0 H ASN A 36 4.187 -3.989 3.277 1.00 0.00 H new ATOM 0 HA ASN A 36 5.760 -5.548 1.341 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.673 -5.464 3.848 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.360 -6.587 4.141 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.180 -8.648 4.099 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.392 -9.215 2.945 1.00 0.00 H new ATOM 576 N GLN A 37 2.808 -5.513 1.912 1.00 0.00 N ATOM 577 CA GLN A 37 1.488 -6.091 1.725 1.00 0.00 C ATOM 578 C GLN A 37 0.817 -5.521 0.478 1.00 0.00 C ATOM 579 O GLN A 37 0.963 -4.338 0.171 1.00 0.00 O ATOM 580 CB GLN A 37 0.630 -5.816 2.960 1.00 0.00 C ATOM 581 CG GLN A 37 -0.010 -7.062 3.543 1.00 0.00 C ATOM 582 CD GLN A 37 -0.679 -6.803 4.878 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.625 -5.693 5.409 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.318 -7.829 5.429 1.00 0.00 N ATOM 0 H GLN A 37 2.825 -4.493 1.900 1.00 0.00 H new ATOM 0 HA GLN A 37 1.593 -7.167 1.590 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.248 -5.343 3.724 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.153 -5.104 2.698 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.747 -7.450 2.840 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.750 -7.833 3.665 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.338 -8.732 4.955 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.789 -7.714 6.327 1.00 0.00 H new ATOM 593 N LYS A 38 0.084 -6.369 -0.238 1.00 0.00 N ATOM 594 CA LYS A 38 -0.606 -5.941 -1.452 1.00 0.00 C ATOM 595 C LYS A 38 -2.096 -5.762 -1.192 1.00 0.00 C ATOM 596 O LYS A 38 -2.684 -6.470 -0.376 1.00 0.00 O ATOM 597 CB LYS A 38 -0.402 -6.951 -2.592 1.00 0.00 C ATOM 598 CG LYS A 38 0.708 -7.964 -2.349 1.00 0.00 C ATOM 599 CD LYS A 38 1.443 -8.302 -3.637 1.00 0.00 C ATOM 600 CE LYS A 38 1.027 -9.661 -4.178 1.00 0.00 C ATOM 601 NZ LYS A 38 0.173 -9.538 -5.392 1.00 0.00 N ATOM 0 H LYS A 38 -0.048 -7.352 -0.000 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.177 -4.984 -1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.336 -7.488 -2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.183 -6.405 -3.509 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.413 -7.565 -1.620 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.286 -8.873 -1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.241 -7.535 -4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.518 -8.295 -3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.916 -10.244 -4.417 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.485 -10.208 -3.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.089 -10.486 -5.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.688 -9.003 -5.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.699 -9.038 -6.137 1.00 0.00 H new ATOM 615 N CYS A 39 -2.705 -4.819 -1.903 1.00 0.00 N ATOM 616 CA CYS A 39 -4.128 -4.556 -1.763 1.00 0.00 C ATOM 617 C CYS A 39 -4.908 -5.337 -2.809 1.00 0.00 C ATOM 618 O CYS A 39 -4.884 -5.010 -3.996 1.00 0.00 O ATOM 619 CB CYS A 39 -4.414 -3.060 -1.895 1.00 0.00 C ATOM 620 SG CYS A 39 -6.158 -2.611 -1.616 1.00 0.00 S ATOM 0 H CYS A 39 -2.232 -4.224 -2.583 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.445 -4.879 -0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.792 -2.517 -1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.120 -2.731 -2.892 1.00 0.00 H new ATOM 625 N CYS A 40 -5.584 -6.381 -2.358 1.00 0.00 N ATOM 626 CA CYS A 40 -6.360 -7.233 -3.236 1.00 0.00 C ATOM 627 C CYS A 40 -7.841 -6.876 -3.182 1.00 0.00 C ATOM 628 O CYS A 40 -8.291 -6.185 -2.267 1.00 0.00 O ATOM 629 CB CYS A 40 -6.161 -8.690 -2.831 1.00 0.00 C ATOM 630 SG CYS A 40 -4.758 -9.510 -3.653 1.00 0.00 S ATOM 0 H CYS A 40 -5.609 -6.659 -1.377 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.015 -7.083 -4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.014 -8.738 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.072 -9.245 -3.054 1.00 0.00 H new ATOM 635 N GLU A 41 -8.593 -7.356 -4.168 1.00 0.00 N ATOM 636 CA GLU A 41 -10.025 -7.090 -4.234 1.00 0.00 C ATOM 637 C GLU A 41 -10.778 -7.895 -3.180 1.00 0.00 C ATOM 638 O GLU A 41 -11.347 -7.334 -2.246 1.00 0.00 O ATOM 639 CB GLU A 41 -10.562 -7.423 -5.627 1.00 0.00 C ATOM 640 CG GLU A 41 -12.018 -7.036 -5.826 1.00 0.00 C ATOM 641 CD GLU A 41 -12.425 -7.022 -7.286 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.743 -7.682 -8.098 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.426 -6.352 -7.618 1.00 0.00 O ATOM 0 H GLU A 41 -8.235 -7.930 -4.931 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.182 -6.030 -4.035 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.954 -6.912 -6.373 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.452 -8.493 -5.804 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.653 -7.736 -5.283 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.190 -6.049 -5.396 1.00 0.00 H new ATOM 650 N TYR A 42 -10.775 -9.216 -3.338 1.00 0.00 N ATOM 651 CA TYR A 42 -11.457 -10.099 -2.400 1.00 0.00 C ATOM 652 C TYR A 42 -10.454 -10.847 -1.527 1.00 0.00 C ATOM 653 O TYR A 42 -10.826 -11.238 -0.402 1.00 0.00 O ATOM 654 CB TYR A 42 -12.338 -11.095 -3.154 1.00 0.00 C ATOM 655 CG TYR A 42 -11.586 -11.919 -4.173 1.00 0.00 C ATOM 656 CD1 TYR A 42 -10.870 -13.047 -3.791 1.00 0.00 C ATOM 657 CD2 TYR A 42 -11.591 -11.569 -5.518 1.00 0.00 C ATOM 658 CE1 TYR A 42 -10.180 -13.803 -4.720 1.00 0.00 C ATOM 659 CE2 TYR A 42 -10.904 -12.321 -6.452 1.00 0.00 C ATOM 660 CZ TYR A 42 -10.200 -13.435 -6.049 1.00 0.00 C ATOM 661 OH TYR A 42 -9.516 -14.186 -6.977 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.305 -11.037 -1.980 1.00 0.00 O ATOM 0 H TYR A 42 -10.308 -9.697 -4.107 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.085 -9.486 -1.754 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.811 -11.765 -2.436 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -13.137 -10.551 -3.658 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -10.852 -13.338 -2.751 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.140 -10.696 -5.838 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -9.628 -14.677 -4.407 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.919 -12.037 -7.494 1.00 0.00 H new ATOM 0 HH TYR A 42 -9.633 -13.792 -7.867 1.00 0.00 H new TER 672 TYR A 42