USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 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 Single : A 1 ILE N :NH3+ -171:sc= -0.586 (180deg=-0.8) USER MOD Single : A 2 MED CE :methyl -177:sc= 0 (180deg=-0.0215) USER MOD Single : A 6 MET CE :methyl -176:sc= 0 (180deg=-0.00737) USER MOD Single : A 7 GLN : amide:sc= -0.0227 X(o=-0.023,f=0.17) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HE2:sc= -1.07 K(o=-1.1,f=-2.3!) USER MOD Single : A 13 SER OG : rot 180:sc= -0.576 USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.189) 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) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -111:sc= 0.0536 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.406 X(o=-0.41,f=0) USER MOD Single : A 36 ASN : amide:sc= -0.361 X(o=-0.36,f=-0.047) USER MOD Single : A 37 GLN : amide:sc= -0.203 K(o=-0.2,f=-1.1) USER MOD Single : A 38 LYS NZ :NH3+ -155:sc= 0.00586 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.171 14.128 -11.620 1.00 0.00 N ATOM 2 CA ILE A 1 0.592 14.501 -12.937 1.00 0.00 C ATOM 3 C ILE A 1 -0.769 13.845 -13.143 1.00 0.00 C ATOM 4 O ILE A 1 -0.949 12.661 -12.856 1.00 0.00 O ATOM 5 CB ILE A 1 1.523 14.090 -14.093 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.957 14.545 -13.809 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.026 14.673 -15.408 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.824 13.465 -13.202 1.00 0.00 C ATOM 0 H1 ILE A 1 2.019 14.702 -11.438 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.470 14.299 -10.871 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.430 13.121 -11.627 1.00 0.00 H new ATOM 0 HA ILE A 1 0.476 15.585 -12.938 1.00 0.00 H new ATOM 0 HB ILE A 1 1.517 13.003 -14.176 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.412 14.886 -14.739 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.931 15.401 -13.135 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.695 14.373 -16.215 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.021 14.303 -15.613 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.005 15.761 -15.339 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.826 13.858 -13.028 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.392 13.140 -12.255 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.880 12.617 -13.885 1.00 0.00 H new HETATM 22 N MED A 2 -1.724 14.622 -13.642 1.00 0.00 N HETATM 23 CA MED A 2 -3.069 14.116 -13.887 1.00 0.00 C HETATM 24 C MED A 2 -3.956 14.308 -12.662 1.00 0.00 C HETATM 25 O MED A 2 -3.881 15.333 -11.983 1.00 0.00 O HETATM 26 CB MED A 2 -3.690 14.820 -15.095 1.00 0.00 C HETATM 27 CG MED A 2 -2.927 14.593 -16.390 1.00 0.00 C HETATM 28 SD MED A 2 -2.885 16.059 -17.439 1.00 0.00 S HETATM 29 CE MED A 2 -1.209 16.626 -17.161 1.00 0.00 C HETATM 0 HG3 MED A 2 -1.907 14.289 -16.157 1.00 0.00 H new HETATM 0 HG2 MED A 2 -3.387 13.772 -16.939 1.00 0.00 H new HETATM 0 HE3 MED A 2 -1.046 17.558 -17.702 1.00 0.00 H new HETATM 0 HE2 MED A 2 -1.053 16.793 -16.095 1.00 0.00 H new HETATM 0 HE1 MED A 2 -0.506 15.872 -17.517 1.00 0.00 H new HETATM 0 HB3 MED A 2 -4.715 14.471 -15.221 1.00 0.00 H new HETATM 0 HB2 MED A 2 -3.740 15.890 -14.895 1.00 0.00 H new HETATM 0 HA MED A 2 -2.995 13.049 -14.095 1.00 0.00 H new ATOM 39 N PHE A 3 -4.796 13.316 -12.384 1.00 0.00 N ATOM 40 CA PHE A 3 -5.697 13.375 -11.239 1.00 0.00 C ATOM 41 C PHE A 3 -5.671 12.065 -10.458 1.00 0.00 C ATOM 42 O PHE A 3 -5.536 12.064 -9.234 1.00 0.00 O ATOM 43 CB PHE A 3 -7.124 13.681 -11.705 1.00 0.00 C ATOM 44 CG PHE A 3 -7.607 15.044 -11.301 1.00 0.00 C ATOM 45 CD1 PHE A 3 -6.895 16.179 -11.656 1.00 0.00 C ATOM 46 CD2 PHE A 3 -8.773 15.191 -10.567 1.00 0.00 C ATOM 47 CE1 PHE A 3 -7.338 17.435 -11.286 1.00 0.00 C ATOM 48 CE2 PHE A 3 -9.220 16.444 -10.194 1.00 0.00 C ATOM 49 CZ PHE A 3 -8.502 17.568 -10.555 1.00 0.00 C ATOM 0 H PHE A 3 -4.871 12.462 -12.936 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.358 14.174 -10.579 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -7.169 13.595 -12.791 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.800 12.929 -11.297 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.984 16.081 -12.228 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.339 14.316 -10.283 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.774 18.312 -11.568 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.130 16.545 -9.621 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.850 18.549 -10.266 1.00 0.00 H new ATOM 59 N PHE A 4 -5.802 10.952 -11.174 1.00 0.00 N ATOM 60 CA PHE A 4 -5.793 9.635 -10.547 1.00 0.00 C ATOM 61 C PHE A 4 -4.443 9.351 -9.898 1.00 0.00 C ATOM 62 O PHE A 4 -3.521 8.862 -10.550 1.00 0.00 O ATOM 63 CB PHE A 4 -6.113 8.554 -11.581 1.00 0.00 C ATOM 64 CG PHE A 4 -7.584 8.284 -11.732 1.00 0.00 C ATOM 65 CD1 PHE A 4 -8.363 7.977 -10.627 1.00 0.00 C ATOM 66 CD2 PHE A 4 -8.186 8.338 -12.978 1.00 0.00 C ATOM 67 CE1 PHE A 4 -9.714 7.728 -10.764 1.00 0.00 C ATOM 68 CE2 PHE A 4 -9.538 8.089 -13.121 1.00 0.00 C ATOM 69 CZ PHE A 4 -10.304 7.784 -12.012 1.00 0.00 C ATOM 0 H PHE A 4 -5.915 10.936 -12.188 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.558 9.624 -9.771 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.706 8.854 -12.547 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.610 7.630 -11.296 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -7.908 7.932 -9.649 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.592 8.577 -13.848 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -10.310 7.489 -9.895 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.995 8.133 -14.098 1.00 0.00 H new ATOM 0 HZ PHE A 4 -11.361 7.590 -12.121 1.00 0.00 H new ATOM 79 N GLU A 5 -4.335 9.661 -8.610 1.00 0.00 N ATOM 80 CA GLU A 5 -3.098 9.438 -7.871 1.00 0.00 C ATOM 81 C GLU A 5 -3.272 8.326 -6.840 1.00 0.00 C ATOM 82 O GLU A 5 -3.155 8.555 -5.636 1.00 0.00 O ATOM 83 CB GLU A 5 -2.651 10.731 -7.185 1.00 0.00 C ATOM 84 CG GLU A 5 -1.148 10.955 -7.227 1.00 0.00 C ATOM 85 CD GLU A 5 -0.460 10.539 -5.942 1.00 0.00 C ATOM 86 OE1 GLU A 5 -0.809 9.469 -5.401 1.00 0.00 O ATOM 87 OE2 GLU A 5 0.428 11.285 -5.476 1.00 0.00 O ATOM 0 H GLU A 5 -5.089 10.067 -8.057 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.329 9.129 -8.579 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.149 11.576 -7.661 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.978 10.713 -6.145 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.724 10.394 -8.060 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.947 12.009 -7.418 1.00 0.00 H new ATOM 94 N MET A 6 -3.549 7.118 -7.324 1.00 0.00 N ATOM 95 CA MET A 6 -3.738 5.964 -6.453 1.00 0.00 C ATOM 96 C MET A 6 -4.777 6.252 -5.371 1.00 0.00 C ATOM 97 O MET A 6 -5.305 7.360 -5.283 1.00 0.00 O ATOM 98 CB MET A 6 -2.404 5.569 -5.816 1.00 0.00 C ATOM 99 CG MET A 6 -1.833 4.270 -6.362 1.00 0.00 C ATOM 100 SD MET A 6 -1.493 3.057 -5.072 1.00 0.00 S ATOM 101 CE MET A 6 -0.019 2.276 -5.722 1.00 0.00 C ATOM 0 H MET A 6 -3.648 6.914 -8.318 1.00 0.00 H new ATOM 0 HA MET A 6 -4.107 5.136 -7.058 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.682 6.370 -5.977 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.539 5.473 -4.739 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.534 3.844 -7.079 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.912 4.483 -6.905 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.274 1.453 -5.070 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.221 1.892 -6.722 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.789 3.006 -5.770 1.00 0.00 H new ATOM 111 N GLN A 7 -5.068 5.245 -4.553 1.00 0.00 N ATOM 112 CA GLN A 7 -6.048 5.388 -3.481 1.00 0.00 C ATOM 113 C GLN A 7 -5.688 4.504 -2.290 1.00 0.00 C ATOM 114 O GLN A 7 -4.634 3.867 -2.272 1.00 0.00 O ATOM 115 CB GLN A 7 -7.445 5.033 -3.994 1.00 0.00 C ATOM 116 CG GLN A 7 -8.019 6.060 -4.957 1.00 0.00 C ATOM 117 CD GLN A 7 -8.500 7.314 -4.254 1.00 0.00 C ATOM 118 OE1 GLN A 7 -7.954 8.399 -4.452 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.529 7.170 -3.426 1.00 0.00 N ATOM 0 H GLN A 7 -4.639 4.321 -4.612 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.041 6.427 -3.150 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.405 4.064 -4.491 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.119 4.928 -3.144 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.259 6.328 -5.691 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.849 5.614 -5.505 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.951 6.251 -3.292 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.897 7.978 -2.924 1.00 0.00 H new ATOM 128 N ALA A 8 -6.570 4.468 -1.296 1.00 0.00 N ATOM 129 CA ALA A 8 -6.345 3.662 -0.102 1.00 0.00 C ATOM 130 C ALA A 8 -7.059 2.319 -0.206 1.00 0.00 C ATOM 131 O ALA A 8 -8.139 2.222 -0.790 1.00 0.00 O ATOM 132 CB ALA A 8 -6.808 4.414 1.136 1.00 0.00 C ATOM 0 H ALA A 8 -7.447 4.988 -1.294 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.275 3.470 -0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.634 3.801 2.020 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.250 5.346 1.225 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.872 4.635 1.051 1.00 0.00 H new ATOM 138 N CYS A 9 -6.450 1.283 0.363 1.00 0.00 N ATOM 139 CA CYS A 9 -7.027 -0.056 0.335 1.00 0.00 C ATOM 140 C CYS A 9 -8.384 -0.083 1.030 1.00 0.00 C ATOM 141 O CYS A 9 -9.233 -0.919 0.720 1.00 0.00 O ATOM 142 CB CYS A 9 -6.084 -1.054 1.005 1.00 0.00 C ATOM 143 SG CYS A 9 -6.344 -2.783 0.491 1.00 0.00 S ATOM 0 H CYS A 9 -5.556 1.346 0.850 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.167 -0.338 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.055 -0.771 0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.207 -0.985 2.086 1.00 0.00 H new ATOM 148 N TRP A 10 -8.585 0.836 1.967 1.00 0.00 N ATOM 149 CA TRP A 10 -9.846 0.912 2.702 1.00 0.00 C ATOM 150 C TRP A 10 -10.845 1.792 1.958 1.00 0.00 C ATOM 151 O TRP A 10 -12.041 1.503 1.930 1.00 0.00 O ATOM 152 CB TRP A 10 -9.636 1.457 4.125 1.00 0.00 C ATOM 153 CG TRP A 10 -8.275 2.024 4.379 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.098 1.345 4.515 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.965 3.402 4.528 1.00 0.00 C ATOM 156 NE1 TRP A 10 -6.070 2.233 4.739 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.581 3.505 4.751 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.734 4.555 4.490 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.951 4.733 4.936 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.115 5.776 4.674 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.733 5.858 4.895 1.00 0.00 C ATOM 0 H TRP A 10 -7.895 1.537 2.237 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.242 -0.101 2.778 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.379 2.231 4.317 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.820 0.654 4.839 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.990 0.272 4.456 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.090 1.985 4.874 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.799 4.499 4.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.886 4.797 5.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.704 6.681 4.647 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.276 6.826 5.036 1.00 0.00 H new ATOM 172 N SER A 11 -10.344 2.867 1.358 1.00 0.00 N ATOM 173 CA SER A 11 -11.191 3.791 0.612 1.00 0.00 C ATOM 174 C SER A 11 -11.946 3.064 -0.498 1.00 0.00 C ATOM 175 O SER A 11 -13.048 3.461 -0.876 1.00 0.00 O ATOM 176 CB SER A 11 -10.348 4.919 0.016 1.00 0.00 C ATOM 177 OG SER A 11 -11.168 5.962 -0.480 1.00 0.00 O ATOM 0 H SER A 11 -9.356 3.120 1.374 1.00 0.00 H new ATOM 0 HA SER A 11 -11.919 4.216 1.303 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.673 5.313 0.776 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.727 4.526 -0.789 1.00 0.00 H new ATOM 0 HG SER A 11 -10.605 6.671 -0.854 1.00 0.00 H new ATOM 183 N HIS A 12 -11.344 1.996 -1.014 1.00 0.00 N ATOM 184 CA HIS A 12 -11.957 1.211 -2.081 1.00 0.00 C ATOM 185 C HIS A 12 -12.575 -0.078 -1.538 1.00 0.00 C ATOM 186 O HIS A 12 -13.301 -0.772 -2.250 1.00 0.00 O ATOM 187 CB HIS A 12 -10.920 0.879 -3.154 1.00 0.00 C ATOM 188 CG HIS A 12 -10.721 1.978 -4.153 1.00 0.00 C ATOM 189 ND1 HIS A 12 -11.739 2.807 -4.575 1.00 0.00 N ATOM 190 CD2 HIS A 12 -9.610 2.384 -4.813 1.00 0.00 C ATOM 191 CE1 HIS A 12 -11.265 3.673 -5.452 1.00 0.00 C ATOM 192 NE2 HIS A 12 -9.975 3.439 -5.613 1.00 0.00 N ATOM 0 H HIS A 12 -10.432 1.654 -0.710 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.754 1.810 -2.522 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.967 0.660 -2.672 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.228 -0.026 -3.678 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -12.708 2.759 -4.259 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.622 1.958 -4.726 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.835 4.442 -5.952 1.00 0.00 H new ATOM 201 N SER A 13 -12.283 -0.396 -0.277 1.00 0.00 N ATOM 202 CA SER A 13 -12.813 -1.602 0.354 1.00 0.00 C ATOM 203 C SER A 13 -12.159 -2.853 -0.227 1.00 0.00 C ATOM 204 O SER A 13 -12.716 -3.503 -1.112 1.00 0.00 O ATOM 205 CB SER A 13 -14.332 -1.677 0.180 1.00 0.00 C ATOM 206 OG SER A 13 -14.885 -0.391 -0.036 1.00 0.00 O ATOM 0 H SER A 13 -11.682 0.165 0.327 1.00 0.00 H new ATOM 0 HA SER A 13 -12.582 -1.553 1.418 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.573 -2.326 -0.662 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.781 -2.125 1.066 1.00 0.00 H new ATOM 0 HG SER A 13 -15.856 -0.467 -0.146 1.00 0.00 H new ATOM 212 N GLY A 14 -10.977 -3.185 0.281 1.00 0.00 N ATOM 213 CA GLY A 14 -10.266 -4.358 -0.195 1.00 0.00 C ATOM 214 C GLY A 14 -9.593 -5.120 0.930 1.00 0.00 C ATOM 215 O GLY A 14 -10.020 -5.042 2.082 1.00 0.00 O ATOM 0 H GLY A 14 -10.498 -2.663 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.963 -5.018 -0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.515 -4.054 -0.924 1.00 0.00 H new ATOM 219 N VAL A 15 -8.536 -5.855 0.599 1.00 0.00 N ATOM 220 CA VAL A 15 -7.805 -6.630 1.593 1.00 0.00 C ATOM 221 C VAL A 15 -6.303 -6.558 1.344 1.00 0.00 C ATOM 222 O VAL A 15 -5.860 -6.427 0.205 1.00 0.00 O ATOM 223 CB VAL A 15 -8.245 -8.106 1.592 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.623 -8.850 2.764 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.762 -8.211 1.628 1.00 0.00 C ATOM 0 H VAL A 15 -8.168 -5.930 -0.349 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.033 -6.194 2.566 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.894 -8.570 0.670 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.945 -9.891 2.747 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.537 -8.805 2.688 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.941 -8.387 3.698 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.054 -9.261 1.627 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.139 -7.731 2.531 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.182 -7.717 0.752 1.00 0.00 H new ATOM 235 N CYS A 16 -5.524 -6.647 2.416 1.00 0.00 N ATOM 236 CA CYS A 16 -4.072 -6.592 2.310 1.00 0.00 C ATOM 237 C CYS A 16 -3.447 -7.894 2.795 1.00 0.00 C ATOM 238 O CYS A 16 -3.422 -8.174 3.994 1.00 0.00 O ATOM 239 CB CYS A 16 -3.523 -5.413 3.113 1.00 0.00 C ATOM 240 SG CYS A 16 -3.691 -3.804 2.275 1.00 0.00 S ATOM 0 H CYS A 16 -5.874 -6.757 3.368 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.812 -6.453 1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.040 -5.368 4.072 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.469 -5.591 3.327 1.00 0.00 H new ATOM 245 N ARG A 17 -2.953 -8.690 1.854 1.00 0.00 N ATOM 246 CA ARG A 17 -2.336 -9.971 2.186 1.00 0.00 C ATOM 247 C ARG A 17 -0.838 -9.954 1.898 1.00 0.00 C ATOM 248 O ARG A 17 -0.324 -9.027 1.272 1.00 0.00 O ATOM 249 CB ARG A 17 -3.005 -11.100 1.400 1.00 0.00 C ATOM 250 CG ARG A 17 -4.519 -11.119 1.539 1.00 0.00 C ATOM 251 CD ARG A 17 -5.032 -12.508 1.888 1.00 0.00 C ATOM 252 NE ARG A 17 -6.490 -12.582 1.837 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.207 -13.532 2.435 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.604 -14.486 3.134 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.529 -13.526 2.335 1.00 0.00 N ATOM 0 H ARG A 17 -2.967 -8.473 0.857 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.476 -10.144 3.253 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.746 -11.002 0.346 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.605 -12.055 1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.823 -10.413 2.312 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.975 -10.786 0.607 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.608 -13.236 1.196 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.690 -12.780 2.886 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.989 -11.863 1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.587 -14.494 3.215 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.157 -15.211 3.590 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.997 -12.794 1.800 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.078 -14.253 2.793 1.00 0.00 H new ATOM 269 N ASP A 18 -0.145 -10.989 2.364 1.00 0.00 N ATOM 270 CA ASP A 18 1.291 -11.104 2.166 1.00 0.00 C ATOM 271 C ASP A 18 1.646 -11.061 0.687 1.00 0.00 C ATOM 272 O ASP A 18 0.949 -11.632 -0.152 1.00 0.00 O ATOM 273 CB ASP A 18 1.809 -12.402 2.790 1.00 0.00 C ATOM 274 CG ASP A 18 3.180 -12.235 3.415 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.306 -11.430 4.363 1.00 0.00 O ATOM 276 OD2 ASP A 18 4.128 -12.908 2.959 1.00 0.00 O ATOM 0 H ASP A 18 -0.560 -11.762 2.884 1.00 0.00 H new ATOM 0 HA ASP A 18 1.767 -10.255 2.657 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.105 -12.743 3.549 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.853 -13.177 2.025 1.00 0.00 H new ATOM 281 N LYS A 19 2.737 -10.377 0.382 1.00 0.00 N ATOM 282 CA LYS A 19 3.206 -10.242 -0.993 1.00 0.00 C ATOM 283 C LYS A 19 3.583 -11.597 -1.590 1.00 0.00 C ATOM 284 O LYS A 19 3.709 -11.731 -2.808 1.00 0.00 O ATOM 285 CB LYS A 19 4.409 -9.300 -1.049 1.00 0.00 C ATOM 286 CG LYS A 19 4.051 -7.839 -0.829 1.00 0.00 C ATOM 287 CD LYS A 19 4.241 -7.019 -2.095 1.00 0.00 C ATOM 288 CE LYS A 19 5.711 -6.733 -2.360 1.00 0.00 C ATOM 289 NZ LYS A 19 6.224 -7.500 -3.529 1.00 0.00 N ATOM 0 H LYS A 19 3.320 -9.903 1.072 1.00 0.00 H new ATOM 0 HA LYS A 19 2.390 -9.826 -1.583 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.134 -9.605 -0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.896 -9.404 -2.019 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.015 -7.764 -0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.671 -7.428 -0.032 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.815 -7.554 -2.944 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.697 -6.079 -2.006 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.847 -5.666 -2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.295 -6.986 -1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.099 -7.059 -3.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.421 -8.480 -3.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.511 -7.498 -4.286 1.00 0.00 H new ATOM 303 N SER A 20 3.772 -12.596 -0.733 1.00 0.00 N ATOM 304 CA SER A 20 4.145 -13.930 -1.192 1.00 0.00 C ATOM 305 C SER A 20 2.928 -14.845 -1.314 1.00 0.00 C ATOM 306 O SER A 20 3.068 -16.067 -1.367 1.00 0.00 O ATOM 307 CB SER A 20 5.168 -14.547 -0.235 1.00 0.00 C ATOM 308 OG SER A 20 6.335 -14.952 -0.928 1.00 0.00 O ATOM 0 H SER A 20 3.674 -12.508 0.278 1.00 0.00 H new ATOM 0 HA SER A 20 4.588 -13.829 -2.183 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.432 -13.823 0.536 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.726 -15.405 0.271 1.00 0.00 H new ATOM 0 HG SER A 20 6.973 -15.341 -0.294 1.00 0.00 H new ATOM 314 N GLU A 21 1.735 -14.257 -1.362 1.00 0.00 N ATOM 315 CA GLU A 21 0.517 -15.030 -1.484 1.00 0.00 C ATOM 316 C GLU A 21 0.153 -15.240 -2.940 1.00 0.00 C ATOM 317 O GLU A 21 0.482 -14.433 -3.810 1.00 0.00 O ATOM 318 CB GLU A 21 -0.637 -14.345 -0.756 1.00 0.00 C ATOM 319 CG GLU A 21 -1.411 -15.273 0.165 1.00 0.00 C ATOM 320 CD GLU A 21 -2.878 -15.373 -0.204 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.442 -14.363 -0.674 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.463 -16.461 -0.022 1.00 0.00 O ATOM 0 H GLU A 21 1.593 -13.248 -1.318 1.00 0.00 H new ATOM 0 HA GLU A 21 0.695 -16.002 -1.024 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.244 -13.512 -0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.321 -13.924 -1.492 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.964 -16.267 0.132 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.322 -14.917 1.191 1.00 0.00 H new ATOM 329 N ARG A 22 -0.517 -16.343 -3.185 1.00 0.00 N ATOM 330 CA ARG A 22 -0.939 -16.722 -4.514 1.00 0.00 C ATOM 331 C ARG A 22 -2.463 -16.781 -4.628 1.00 0.00 C ATOM 332 O ARG A 22 -3.000 -17.035 -5.707 1.00 0.00 O ATOM 333 CB ARG A 22 -0.345 -18.085 -4.839 1.00 0.00 C ATOM 334 CG ARG A 22 0.938 -18.008 -5.642 1.00 0.00 C ATOM 335 CD ARG A 22 0.831 -18.766 -6.958 1.00 0.00 C ATOM 336 NE ARG A 22 1.170 -17.925 -8.103 1.00 0.00 N ATOM 337 CZ ARG A 22 2.416 -17.641 -8.473 1.00 0.00 C ATOM 338 NH1 ARG A 22 3.445 -18.127 -7.790 1.00 0.00 N ATOM 339 NH2 ARG A 22 2.634 -16.870 -9.529 1.00 0.00 N ATOM 0 H ARG A 22 -0.787 -17.008 -2.461 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.588 -15.970 -5.221 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.151 -18.619 -3.909 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.078 -18.669 -5.395 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.178 -16.964 -5.843 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.760 -18.417 -5.054 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.495 -19.630 -6.934 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.184 -19.147 -7.076 1.00 0.00 H new ATOM 0 HE ARG A 22 0.406 -17.532 -8.652 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.283 -18.721 -6.977 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.398 -17.906 -8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.847 -16.495 -10.058 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.589 -16.652 -9.813 1.00 0.00 H new ATOM 353 N ASN A 23 -3.158 -16.559 -3.515 1.00 0.00 N ATOM 354 CA ASN A 23 -4.617 -16.605 -3.508 1.00 0.00 C ATOM 355 C ASN A 23 -5.220 -15.209 -3.380 1.00 0.00 C ATOM 356 O ASN A 23 -6.121 -14.984 -2.572 1.00 0.00 O ATOM 357 CB ASN A 23 -5.111 -17.497 -2.367 1.00 0.00 C ATOM 358 CG ASN A 23 -6.230 -18.423 -2.800 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.395 -18.209 -2.462 1.00 0.00 O ATOM 360 ND2 ASN A 23 -5.882 -19.461 -3.552 1.00 0.00 N ATOM 0 H ASN A 23 -2.737 -16.347 -2.611 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.942 -17.024 -4.460 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.279 -18.090 -1.987 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.458 -16.871 -1.545 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.592 -20.119 -3.873 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.905 -19.600 -3.809 1.00 0.00 H new ATOM 367 N CYS A 24 -4.726 -14.275 -4.185 1.00 0.00 N ATOM 368 CA CYS A 24 -5.228 -12.907 -4.158 1.00 0.00 C ATOM 369 C CYS A 24 -5.102 -12.245 -5.527 1.00 0.00 C ATOM 370 O CYS A 24 -4.206 -12.573 -6.305 1.00 0.00 O ATOM 371 CB CYS A 24 -4.483 -12.084 -3.105 1.00 0.00 C ATOM 372 SG CYS A 24 -5.579 -11.194 -1.953 1.00 0.00 S ATOM 0 H CYS A 24 -3.981 -14.440 -4.862 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.285 -12.945 -3.895 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.832 -12.746 -2.534 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.840 -11.363 -3.610 1.00 0.00 H new ATOM 377 N LYS A 25 -6.004 -11.312 -5.810 1.00 0.00 N ATOM 378 CA LYS A 25 -5.996 -10.599 -7.083 1.00 0.00 C ATOM 379 C LYS A 25 -5.544 -9.153 -6.888 1.00 0.00 C ATOM 380 O LYS A 25 -6.342 -8.292 -6.513 1.00 0.00 O ATOM 381 CB LYS A 25 -7.388 -10.630 -7.716 1.00 0.00 C ATOM 382 CG LYS A 25 -7.989 -12.023 -7.798 1.00 0.00 C ATOM 383 CD LYS A 25 -9.493 -11.969 -8.007 1.00 0.00 C ATOM 384 CE LYS A 25 -10.124 -13.347 -7.878 1.00 0.00 C ATOM 385 NZ LYS A 25 -11.423 -13.433 -8.601 1.00 0.00 N ATOM 0 H LYS A 25 -6.751 -11.031 -5.175 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.292 -11.097 -7.749 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.055 -9.989 -7.139 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.331 -10.209 -8.720 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.526 -12.572 -8.618 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.767 -12.571 -6.882 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.939 -11.294 -7.277 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.710 -11.559 -8.994 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.439 -14.098 -8.272 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.279 -13.578 -6.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.820 -14.388 -8.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.086 -12.734 -8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.272 -13.238 -9.611 1.00 0.00 H new ATOM 399 N PRO A 26 -4.253 -8.865 -7.136 1.00 0.00 N ATOM 400 CA PRO A 26 -3.702 -7.514 -6.981 1.00 0.00 C ATOM 401 C PRO A 26 -4.561 -6.450 -7.654 1.00 0.00 C ATOM 402 O PRO A 26 -4.853 -6.534 -8.846 1.00 0.00 O ATOM 403 CB PRO A 26 -2.339 -7.612 -7.667 1.00 0.00 C ATOM 404 CG PRO A 26 -1.950 -9.043 -7.525 1.00 0.00 C ATOM 405 CD PRO A 26 -3.230 -9.831 -7.582 1.00 0.00 C ATOM 0 HA PRO A 26 -3.652 -7.213 -5.935 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.401 -7.320 -8.715 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.609 -6.954 -7.195 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.272 -9.343 -8.323 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.429 -9.214 -6.583 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.433 -10.193 -8.590 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.192 -10.704 -6.931 1.00 0.00 H new ATOM 413 N MET A 27 -4.962 -5.447 -6.878 1.00 0.00 N ATOM 414 CA MET A 27 -5.786 -4.361 -7.396 1.00 0.00 C ATOM 415 C MET A 27 -4.988 -3.064 -7.469 1.00 0.00 C ATOM 416 O MET A 27 -4.465 -2.587 -6.462 1.00 0.00 O ATOM 417 CB MET A 27 -7.021 -4.166 -6.513 1.00 0.00 C ATOM 418 CG MET A 27 -8.190 -3.520 -7.238 1.00 0.00 C ATOM 419 SD MET A 27 -8.805 -4.529 -8.601 1.00 0.00 S ATOM 420 CE MET A 27 -10.568 -4.483 -8.286 1.00 0.00 C ATOM 0 H MET A 27 -4.729 -5.364 -5.888 1.00 0.00 H new ATOM 0 HA MET A 27 -6.107 -4.627 -8.403 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.336 -5.134 -6.124 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.751 -3.550 -5.655 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.999 -3.342 -6.529 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.882 -2.547 -7.621 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.089 -5.064 -9.047 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.773 -4.906 -7.303 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.916 -3.451 -8.316 1.00 0.00 H new ATOM 430 N ALA A 28 -4.895 -2.499 -8.668 1.00 0.00 N ATOM 431 CA ALA A 28 -4.157 -1.257 -8.873 1.00 0.00 C ATOM 432 C ALA A 28 -4.899 -0.070 -8.269 1.00 0.00 C ATOM 433 O ALA A 28 -5.875 -0.241 -7.539 1.00 0.00 O ATOM 434 CB ALA A 28 -3.914 -1.029 -10.357 1.00 0.00 C ATOM 0 H ALA A 28 -5.321 -2.881 -9.512 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.196 -1.346 -8.366 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.363 -0.099 -10.497 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.335 -1.859 -10.763 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.870 -0.965 -10.877 1.00 0.00 H new ATOM 440 N TRP A 29 -4.430 1.135 -8.585 1.00 0.00 N ATOM 441 CA TRP A 29 -5.042 2.360 -8.085 1.00 0.00 C ATOM 442 C TRP A 29 -5.347 2.263 -6.592 1.00 0.00 C ATOM 443 O TRP A 29 -6.390 2.727 -6.130 1.00 0.00 O ATOM 444 CB TRP A 29 -6.323 2.668 -8.862 1.00 0.00 C ATOM 445 CG TRP A 29 -6.329 2.122 -10.259 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.216 1.227 -10.785 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.404 2.433 -11.308 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.901 0.964 -12.096 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.793 1.692 -12.440 1.00 0.00 C ATOM 450 CE3 TRP A 29 -4.287 3.269 -11.400 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -5.102 1.762 -13.648 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -3.603 3.336 -12.599 1.00 0.00 C ATOM 453 CH2 TRP A 29 -4.013 2.587 -13.709 1.00 0.00 C ATOM 0 H TRP A 29 -3.623 1.288 -9.189 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.329 3.171 -8.231 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.174 2.259 -8.318 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.461 3.748 -8.903 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.045 0.789 -10.248 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.409 0.330 -12.713 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.965 3.852 -10.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.415 1.185 -14.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.738 3.977 -12.681 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.458 2.662 -14.632 1.00 0.00 H new ATOM 464 N THR A 30 -4.432 1.660 -5.840 1.00 0.00 N ATOM 465 CA THR A 30 -4.607 1.506 -4.400 1.00 0.00 C ATOM 466 C THR A 30 -3.383 0.860 -3.762 1.00 0.00 C ATOM 467 O THR A 30 -2.704 0.043 -4.384 1.00 0.00 O ATOM 468 CB THR A 30 -5.853 0.671 -4.103 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.079 0.586 -2.707 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.768 -0.741 -4.641 1.00 0.00 C ATOM 0 H THR A 30 -3.562 1.270 -6.203 1.00 0.00 H new ATOM 0 HA THR A 30 -4.731 2.500 -3.970 1.00 0.00 H new ATOM 0 HB THR A 30 -6.672 1.186 -4.605 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.913 -0.331 -2.404 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.684 -1.279 -4.396 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.643 -0.711 -5.723 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.916 -1.251 -4.191 1.00 0.00 H new ATOM 478 N TYR A 31 -3.108 1.230 -2.515 1.00 0.00 N ATOM 479 CA TYR A 31 -1.967 0.686 -1.787 1.00 0.00 C ATOM 480 C TYR A 31 -2.327 0.414 -0.330 1.00 0.00 C ATOM 481 O TYR A 31 -3.462 0.639 0.092 1.00 0.00 O ATOM 482 CB TYR A 31 -0.781 1.651 -1.858 1.00 0.00 C ATOM 483 CG TYR A 31 -1.037 2.979 -1.181 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.928 3.896 -1.722 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.388 3.314 0.002 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.164 5.111 -1.106 1.00 0.00 C ATOM 487 CE2 TYR A 31 -0.619 4.526 0.624 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.507 5.421 0.066 1.00 0.00 C ATOM 489 OH TYR A 31 -1.741 6.629 0.681 1.00 0.00 O ATOM 0 H TYR A 31 -3.661 1.905 -1.987 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.689 -0.258 -2.256 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.087 1.180 -1.398 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.530 1.829 -2.904 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.445 3.656 -2.639 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.308 2.615 0.442 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.859 5.814 -1.541 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.107 4.771 1.543 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.201 6.691 1.496 1.00 0.00 H new ATOM 499 N CYS A 32 -1.354 -0.069 0.436 1.00 0.00 N ATOM 500 CA CYS A 32 -1.565 -0.369 1.848 1.00 0.00 C ATOM 501 C CYS A 32 -0.617 0.445 2.722 1.00 0.00 C ATOM 502 O CYS A 32 0.153 1.265 2.224 1.00 0.00 O ATOM 503 CB CYS A 32 -1.362 -1.863 2.110 1.00 0.00 C ATOM 504 SG CYS A 32 -2.496 -2.566 3.352 1.00 0.00 S ATOM 0 H CYS A 32 -0.410 -0.261 0.102 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.590 -0.099 2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.487 -2.405 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.336 -2.026 2.438 1.00 0.00 H new ATOM 509 N GLU A 33 -0.677 0.212 4.029 1.00 0.00 N ATOM 510 CA GLU A 33 0.176 0.922 4.973 1.00 0.00 C ATOM 511 C GLU A 33 1.558 0.279 5.045 1.00 0.00 C ATOM 512 O GLU A 33 2.570 0.968 5.176 1.00 0.00 O ATOM 513 CB GLU A 33 -0.469 0.941 6.362 1.00 0.00 C ATOM 514 CG GLU A 33 -0.617 2.338 6.944 1.00 0.00 C ATOM 515 CD GLU A 33 0.200 2.534 8.207 1.00 0.00 C ATOM 516 OE1 GLU A 33 -0.233 2.053 9.275 1.00 0.00 O ATOM 517 OE2 GLU A 33 1.273 3.168 8.128 1.00 0.00 O ATOM 0 H GLU A 33 -1.309 -0.464 4.458 1.00 0.00 H new ATOM 0 HA GLU A 33 0.291 1.948 4.623 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.452 0.475 6.303 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.131 0.335 7.041 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.309 3.072 6.199 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.668 2.527 7.163 1.00 0.00 H new ATOM 524 N ASN A 34 1.593 -1.048 4.959 1.00 0.00 N ATOM 525 CA ASN A 34 2.849 -1.785 5.013 1.00 0.00 C ATOM 526 C ASN A 34 3.435 -1.965 3.616 1.00 0.00 C ATOM 527 O ASN A 34 2.701 -2.112 2.638 1.00 0.00 O ATOM 528 CB ASN A 34 2.638 -3.149 5.672 1.00 0.00 C ATOM 529 CG ASN A 34 3.773 -3.521 6.605 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.599 -3.576 7.822 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.945 -3.779 6.036 1.00 0.00 N ATOM 0 H ASN A 34 0.765 -1.634 4.852 1.00 0.00 H new ATOM 0 HA ASN A 34 3.554 -1.208 5.611 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.701 -3.139 6.229 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.541 -3.912 4.899 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.746 -4.035 6.613 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.044 -3.721 5.022 1.00 0.00 H new ATOM 538 N ARG A 35 4.761 -1.949 3.530 1.00 0.00 N ATOM 539 CA ARG A 35 5.450 -2.107 2.256 1.00 0.00 C ATOM 540 C ARG A 35 5.751 -3.577 1.961 1.00 0.00 C ATOM 541 O ARG A 35 6.669 -3.889 1.202 1.00 0.00 O ATOM 542 CB ARG A 35 6.747 -1.299 2.265 1.00 0.00 C ATOM 543 CG ARG A 35 6.753 -0.148 1.274 1.00 0.00 C ATOM 544 CD ARG A 35 8.167 0.235 0.871 1.00 0.00 C ATOM 545 NE ARG A 35 9.039 0.408 2.031 1.00 0.00 N ATOM 546 CZ ARG A 35 8.959 1.436 2.872 1.00 0.00 C ATOM 547 NH1 ARG A 35 8.050 2.385 2.688 1.00 0.00 N ATOM 548 NH2 ARG A 35 9.792 1.515 3.902 1.00 0.00 N ATOM 0 H ARG A 35 5.381 -1.828 4.331 1.00 0.00 H new ATOM 0 HA ARG A 35 4.794 -1.736 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.913 -0.905 3.268 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.581 -1.964 2.042 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.184 -0.428 0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.253 0.715 1.714 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.579 -0.535 0.219 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.142 1.160 0.295 1.00 0.00 H new ATOM 0 HE ARG A 35 9.751 -0.301 2.206 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.407 2.329 1.898 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.994 3.170 3.337 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.493 0.788 4.048 1.00 0.00 H new ATOM 0 HH22 ARG A 35 9.732 2.303 4.547 1.00 0.00 H new ATOM 562 N ASN A 36 4.976 -4.475 2.559 1.00 0.00 N ATOM 563 CA ASN A 36 5.164 -5.905 2.353 1.00 0.00 C ATOM 564 C ASN A 36 3.819 -6.606 2.183 1.00 0.00 C ATOM 565 O ASN A 36 3.724 -7.828 2.299 1.00 0.00 O ATOM 566 CB ASN A 36 5.922 -6.511 3.533 1.00 0.00 C ATOM 567 CG ASN A 36 6.730 -7.728 3.135 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.607 -8.795 3.736 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.564 -7.573 2.114 1.00 0.00 N ATOM 0 H ASN A 36 4.211 -4.237 3.191 1.00 0.00 H new ATOM 0 HA ASN A 36 5.747 -6.047 1.443 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.587 -5.760 3.959 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.213 -6.788 4.313 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.135 -8.357 1.799 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.634 -6.670 1.645 1.00 0.00 H new ATOM 576 N GLN A 37 2.783 -5.819 1.915 1.00 0.00 N ATOM 577 CA GLN A 37 1.442 -6.345 1.739 1.00 0.00 C ATOM 578 C GLN A 37 0.791 -5.754 0.491 1.00 0.00 C ATOM 579 O GLN A 37 0.913 -4.557 0.226 1.00 0.00 O ATOM 580 CB GLN A 37 0.606 -6.027 2.975 1.00 0.00 C ATOM 581 CG GLN A 37 -0.053 -7.247 3.589 1.00 0.00 C ATOM 582 CD GLN A 37 -0.706 -6.950 4.925 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.895 -5.790 5.292 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.054 -8.000 5.661 1.00 0.00 N ATOM 0 H GLN A 37 2.852 -4.806 1.815 1.00 0.00 H new ATOM 0 HA GLN A 37 1.499 -7.426 1.610 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.242 -5.553 3.722 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.164 -5.304 2.707 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.804 -7.634 2.900 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.693 -8.030 3.720 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.878 -8.944 5.318 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.497 -7.862 6.569 1.00 0.00 H new ATOM 593 N LYS A 38 0.104 -6.596 -0.275 1.00 0.00 N ATOM 594 CA LYS A 38 -0.559 -6.145 -1.495 1.00 0.00 C ATOM 595 C LYS A 38 -2.060 -5.992 -1.276 1.00 0.00 C ATOM 596 O LYS A 38 -2.685 -6.798 -0.585 1.00 0.00 O ATOM 597 CB LYS A 38 -0.301 -7.115 -2.659 1.00 0.00 C ATOM 598 CG LYS A 38 0.616 -8.281 -2.317 1.00 0.00 C ATOM 599 CD LYS A 38 1.286 -8.847 -3.561 1.00 0.00 C ATOM 600 CE LYS A 38 0.786 -10.247 -3.876 1.00 0.00 C ATOM 601 NZ LYS A 38 1.502 -10.846 -5.036 1.00 0.00 N ATOM 0 H LYS A 38 -0.008 -7.590 -0.074 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.139 -5.173 -1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.256 -7.510 -3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.134 -6.559 -3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.378 -7.951 -1.610 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.041 -9.065 -1.823 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.093 -8.191 -4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.366 -8.870 -3.415 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.916 -10.884 -3.001 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.283 -10.211 -4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.898 -11.565 -5.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.725 -10.102 -5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.384 -11.290 -4.708 1.00 0.00 H new ATOM 615 N CYS A 39 -2.631 -4.954 -1.880 1.00 0.00 N ATOM 616 CA CYS A 39 -4.059 -4.690 -1.765 1.00 0.00 C ATOM 617 C CYS A 39 -4.812 -5.329 -2.923 1.00 0.00 C ATOM 618 O CYS A 39 -4.815 -4.813 -4.041 1.00 0.00 O ATOM 619 CB CYS A 39 -4.322 -3.185 -1.733 1.00 0.00 C ATOM 620 SG CYS A 39 -6.075 -2.739 -1.521 1.00 0.00 S ATOM 0 H CYS A 39 -2.124 -4.281 -2.455 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.416 -5.127 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.745 -2.744 -0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.956 -2.744 -2.660 1.00 0.00 H new ATOM 625 N CYS A 40 -5.441 -6.459 -2.643 1.00 0.00 N ATOM 626 CA CYS A 40 -6.195 -7.190 -3.648 1.00 0.00 C ATOM 627 C CYS A 40 -7.695 -7.040 -3.421 1.00 0.00 C ATOM 628 O CYS A 40 -8.133 -6.585 -2.364 1.00 0.00 O ATOM 629 CB CYS A 40 -5.809 -8.676 -3.638 1.00 0.00 C ATOM 630 SG CYS A 40 -4.988 -9.260 -2.115 1.00 0.00 S ATOM 0 H CYS A 40 -5.444 -6.893 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.949 -6.768 -4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.710 -9.269 -3.796 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.149 -8.868 -4.484 1.00 0.00 H new ATOM 635 N GLU A 41 -8.480 -7.426 -4.423 1.00 0.00 N ATOM 636 CA GLU A 41 -9.932 -7.336 -4.337 1.00 0.00 C ATOM 637 C GLU A 41 -10.463 -8.164 -3.171 1.00 0.00 C ATOM 638 O GLU A 41 -10.911 -7.619 -2.163 1.00 0.00 O ATOM 639 CB GLU A 41 -10.572 -7.805 -5.646 1.00 0.00 C ATOM 640 CG GLU A 41 -12.090 -7.718 -5.649 1.00 0.00 C ATOM 641 CD GLU A 41 -12.717 -8.523 -6.771 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.009 -8.821 -7.756 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.916 -8.857 -6.664 1.00 0.00 O ATOM 0 H GLU A 41 -8.133 -7.804 -5.304 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.196 -6.292 -4.165 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -10.181 -7.204 -6.467 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.276 -8.837 -5.836 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.473 -8.075 -4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.390 -6.674 -5.743 1.00 0.00 H new ATOM 650 N TYR A 42 -10.408 -9.485 -3.316 1.00 0.00 N ATOM 651 CA TYR A 42 -10.883 -10.389 -2.274 1.00 0.00 C ATOM 652 C TYR A 42 -9.730 -11.202 -1.693 1.00 0.00 C ATOM 653 O TYR A 42 -8.723 -11.394 -2.407 1.00 0.00 O ATOM 654 CB TYR A 42 -11.955 -11.325 -2.834 1.00 0.00 C ATOM 655 CG TYR A 42 -13.344 -11.039 -2.310 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.575 -10.881 -0.949 1.00 0.00 C ATOM 657 CD2 TYR A 42 -14.425 -10.928 -3.175 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.844 -10.620 -0.466 1.00 0.00 C ATOM 659 CE2 TYR A 42 -15.696 -10.667 -2.700 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.900 -10.515 -1.346 1.00 0.00 C ATOM 661 OH TYR A 42 -17.164 -10.253 -0.868 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.842 -11.638 -0.528 1.00 0.00 O ATOM 0 H TYR A 42 -10.040 -9.953 -4.144 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.318 -9.789 -1.475 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.963 -11.245 -3.921 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.689 -12.354 -2.592 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.750 -10.963 -0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.269 -11.048 -4.237 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.007 -10.499 0.595 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -16.525 -10.583 -3.387 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.794 -10.209 -1.617 1.00 0.00 H new TER 672 TYR A 42