USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 ASN : amide:sc= 0.827 K(o=1.8,f=0.37) USER MOD Set 1.2: A 23 SER OG : rot -96:sc= 1.02 USER MOD Set 2.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 24 LYS NZ :NH3+ -170:sc=-0.00209 (180deg=-0.117) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00894 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -81:sc= 0.759 USER MOD Single : A 29 GLN : amide:sc= -0.0681 X(o=-0.068,f=-0.09) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.114 X(o=-0.11,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -12.605 -7.361 6.816 1.00 0.00 N ATOM 47 CA LEU A 4 -11.217 -6.962 6.555 1.00 0.00 C ATOM 48 C LEU A 4 -11.187 -5.843 5.511 1.00 0.00 C ATOM 49 O LEU A 4 -11.353 -6.073 4.312 1.00 0.00 O ATOM 50 CB LEU A 4 -10.446 -8.204 6.088 1.00 0.00 C ATOM 51 CG LEU A 4 -8.953 -7.947 5.842 1.00 0.00 C ATOM 52 CD1 LEU A 4 -8.233 -7.520 7.123 1.00 0.00 C ATOM 53 CD2 LEU A 4 -8.308 -9.225 5.307 1.00 0.00 C ATOM 0 HA LEU A 4 -10.745 -6.572 7.456 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.552 -8.989 6.837 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.898 -8.577 5.169 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.863 -7.137 5.118 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.179 -7.348 6.907 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.681 -6.602 7.503 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.326 -8.306 7.872 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.247 -9.050 5.130 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.427 -10.026 6.037 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.790 -9.512 4.372 1.00 0.00 H new ATOM 65 N TYR A 5 -10.969 -4.619 5.976 1.00 0.00 N ATOM 66 CA TYR A 5 -10.926 -3.468 5.063 1.00 0.00 C ATOM 67 C TYR A 5 -9.619 -2.692 5.269 1.00 0.00 C ATOM 68 O TYR A 5 -8.884 -2.889 6.238 1.00 0.00 O ATOM 69 CB TYR A 5 -12.150 -2.571 5.311 1.00 0.00 C ATOM 70 CG TYR A 5 -13.479 -3.216 4.941 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.666 -3.788 3.723 1.00 0.00 C ATOM 72 CD2 TYR A 5 -14.505 -3.183 5.829 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.866 -4.327 3.400 1.00 0.00 C ATOM 74 CE2 TYR A 5 -15.705 -3.720 5.503 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.886 -4.292 4.289 1.00 0.00 C ATOM 76 OH TYR A 5 -17.101 -4.833 3.959 1.00 0.00 O ATOM 0 H TYR A 5 -10.821 -4.393 6.960 1.00 0.00 H new ATOM 0 HA TYR A 5 -10.956 -3.813 4.030 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -12.175 -2.292 6.364 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -12.034 -1.650 4.740 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -12.855 -3.813 3.010 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -14.364 -2.727 6.798 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.009 -4.785 2.432 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -16.519 -3.692 6.212 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.722 -4.725 4.710 1.00 0.00 H new ATOM 86 N CYS A 6 -9.312 -1.813 4.322 1.00 0.00 N ATOM 87 CA CYS A 6 -8.012 -1.132 4.333 1.00 0.00 C ATOM 88 C CYS A 6 -7.955 0.026 5.332 1.00 0.00 C ATOM 89 O CYS A 6 -8.920 0.762 5.537 1.00 0.00 O ATOM 90 CB CYS A 6 -7.749 -0.589 2.926 1.00 0.00 C ATOM 91 SG CYS A 6 -6.189 0.312 2.907 1.00 0.00 S ATOM 0 H CYS A 6 -9.927 -1.555 3.550 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.256 -1.855 4.639 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.715 -1.409 2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.564 0.068 2.621 1.00 0.00 H new ATOM 96 N GLN A 7 -6.776 0.211 5.914 1.00 0.00 N ATOM 97 CA GLN A 7 -6.520 1.418 6.710 1.00 0.00 C ATOM 98 C GLN A 7 -5.081 1.859 6.419 1.00 0.00 C ATOM 99 O GLN A 7 -4.164 1.643 7.212 1.00 0.00 O ATOM 100 CB GLN A 7 -6.757 1.110 8.194 1.00 0.00 C ATOM 101 CG GLN A 7 -6.652 2.369 9.063 1.00 0.00 C ATOM 102 CD GLN A 7 -6.913 2.057 10.531 1.00 0.00 C ATOM 103 OE1 GLN A 7 -8.036 2.148 11.022 1.00 0.00 O ATOM 104 NE2 GLN A 7 -5.874 1.686 11.256 1.00 0.00 N ATOM 0 H GLN A 7 -5.993 -0.441 5.856 1.00 0.00 H new ATOM 0 HA GLN A 7 -7.196 2.233 6.449 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.744 0.664 8.319 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.029 0.373 8.533 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.660 2.806 8.954 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.368 3.113 8.715 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.951 1.617 10.827 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.994 1.468 12.245 1.00 0.00 H new ATOM 113 N ALA A 8 -4.877 2.460 5.250 1.00 0.00 N ATOM 114 CA ALA A 8 -3.519 2.837 4.836 1.00 0.00 C ATOM 115 C ALA A 8 -3.207 4.287 5.237 1.00 0.00 C ATOM 116 O ALA A 8 -3.953 4.925 5.981 1.00 0.00 O ATOM 117 CB ALA A 8 -3.414 2.605 3.325 1.00 0.00 C ATOM 0 H ALA A 8 -5.612 2.694 4.583 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.773 2.225 5.343 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.415 2.876 2.984 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.600 1.554 3.104 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.152 3.220 2.810 1.00 0.00 H new ATOM 123 N ILE A 9 -2.074 4.807 4.774 1.00 0.00 N ATOM 124 CA ILE A 9 -1.630 6.136 5.227 1.00 0.00 C ATOM 125 C ILE A 9 -2.487 7.245 4.602 1.00 0.00 C ATOM 126 O ILE A 9 -3.195 7.964 5.307 1.00 0.00 O ATOM 127 CB ILE A 9 -0.126 6.323 4.940 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.741 5.210 5.556 1.00 0.00 C ATOM 129 CG2 ILE A 9 0.368 7.690 5.432 1.00 0.00 C ATOM 130 CD1 ILE A 9 0.625 5.104 7.080 1.00 0.00 C ATOM 0 H ILE A 9 -1.456 4.349 4.104 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.768 6.206 6.306 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.019 6.267 3.857 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.458 4.255 5.113 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.784 5.387 5.292 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.431 7.792 5.216 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.183 8.481 4.923 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.207 7.770 6.507 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.265 4.298 7.438 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.937 6.044 7.535 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.409 4.895 7.352 1.00 0.00 H new ATOM 142 N GLY A 10 -2.434 7.391 3.284 1.00 0.00 N ATOM 143 CA GLY A 10 -3.284 8.389 2.621 1.00 0.00 C ATOM 144 C GLY A 10 -4.736 7.921 2.539 1.00 0.00 C ATOM 145 O GLY A 10 -5.631 8.558 3.092 1.00 0.00 O ATOM 0 H GLY A 10 -1.832 6.851 2.662 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.234 9.331 3.167 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.905 8.582 1.617 1.00 0.00 H new ATOM 149 N CYS A 11 -4.928 6.777 1.885 1.00 0.00 N ATOM 150 CA CYS A 11 -6.276 6.282 1.543 1.00 0.00 C ATOM 151 C CYS A 11 -7.354 6.491 2.628 1.00 0.00 C ATOM 152 O CYS A 11 -7.023 6.586 3.811 1.00 0.00 O ATOM 153 CB CYS A 11 -6.108 4.780 1.282 1.00 0.00 C ATOM 154 SG CYS A 11 -4.580 4.497 0.362 1.00 0.00 S ATOM 0 H CYS A 11 -4.170 6.168 1.577 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.639 6.851 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.083 4.236 2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.960 4.400 0.718 1.00 0.00 H new ATOM 159 N PRO A 12 -8.647 6.548 2.288 1.00 0.00 N ATOM 160 CA PRO A 12 -9.705 6.831 3.269 1.00 0.00 C ATOM 161 C PRO A 12 -9.643 5.988 4.547 1.00 0.00 C ATOM 162 O PRO A 12 -9.228 4.829 4.539 1.00 0.00 O ATOM 163 CB PRO A 12 -10.967 6.533 2.456 1.00 0.00 C ATOM 164 CG PRO A 12 -10.573 6.843 1.014 1.00 0.00 C ATOM 165 CD PRO A 12 -9.122 6.377 0.914 1.00 0.00 C ATOM 0 HA PRO A 12 -9.635 7.845 3.663 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.276 5.494 2.569 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.804 7.151 2.781 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.211 6.315 0.305 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.666 7.907 0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.049 5.341 0.584 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.549 6.978 0.207 1.00 0.00 H new ATOM 173 N THR A 13 -10.058 6.587 5.658 1.00 0.00 N ATOM 174 CA THR A 13 -9.978 5.890 6.952 1.00 0.00 C ATOM 175 C THR A 13 -10.938 4.693 7.006 1.00 0.00 C ATOM 176 O THR A 13 -11.858 4.565 6.198 1.00 0.00 O ATOM 177 CB THR A 13 -10.218 6.896 8.091 1.00 0.00 C ATOM 178 OG1 THR A 13 -9.983 6.259 9.339 1.00 0.00 O ATOM 179 CG2 THR A 13 -11.636 7.473 8.098 1.00 0.00 C ATOM 0 H THR A 13 -10.445 7.530 5.698 1.00 0.00 H new ATOM 0 HA THR A 13 -8.978 5.474 7.076 1.00 0.00 H new ATOM 0 HB THR A 13 -9.528 7.724 7.928 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.134 6.898 10.066 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.739 8.175 8.925 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.823 7.991 7.157 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.357 6.664 8.216 1.00 0.00 H new ATOM 187 N LEU A 14 -10.701 3.791 7.952 1.00 0.00 N ATOM 188 CA LEU A 14 -11.412 2.503 7.959 1.00 0.00 C ATOM 189 C LEU A 14 -12.945 2.622 7.951 1.00 0.00 C ATOM 190 O LEU A 14 -13.613 1.923 7.188 1.00 0.00 O ATOM 191 CB LEU A 14 -10.918 1.708 9.177 1.00 0.00 C ATOM 192 CG LEU A 14 -11.400 0.251 9.202 1.00 0.00 C ATOM 193 CD1 LEU A 14 -10.827 -0.545 8.028 1.00 0.00 C ATOM 194 CD2 LEU A 14 -10.956 -0.412 10.505 1.00 0.00 C ATOM 0 H LEU A 14 -10.035 3.917 8.715 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.183 1.985 7.028 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.828 1.721 9.190 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.253 2.208 10.086 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.487 0.257 9.125 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.187 -1.573 8.075 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.146 -0.091 7.090 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.738 -0.540 8.082 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.299 -1.447 10.522 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.868 -0.389 10.573 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.384 0.126 11.351 1.00 0.00 H new ATOM 206 N TYR A 15 -13.517 3.481 8.790 1.00 0.00 N ATOM 207 CA TYR A 15 -14.986 3.552 8.876 1.00 0.00 C ATOM 208 C TYR A 15 -15.563 4.759 8.118 1.00 0.00 C ATOM 209 O TYR A 15 -16.499 5.411 8.584 1.00 0.00 O ATOM 210 CB TYR A 15 -15.400 3.590 10.355 1.00 0.00 C ATOM 211 CG TYR A 15 -15.009 2.328 11.107 1.00 0.00 C ATOM 212 CD1 TYR A 15 -15.679 1.169 10.888 1.00 0.00 C ATOM 213 CD2 TYR A 15 -13.990 2.358 12.003 1.00 0.00 C ATOM 214 CE1 TYR A 15 -15.328 0.044 11.557 1.00 0.00 C ATOM 215 CE2 TYR A 15 -13.642 1.234 12.673 1.00 0.00 C ATOM 216 CZ TYR A 15 -14.309 0.077 12.449 1.00 0.00 C ATOM 217 OH TYR A 15 -13.953 -1.061 13.125 1.00 0.00 O ATOM 0 H TYR A 15 -13.013 4.121 9.404 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.397 2.664 8.396 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -14.937 4.452 10.835 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.479 3.728 10.422 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -16.494 1.143 10.179 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.456 3.280 12.182 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -15.860 -0.879 11.379 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -12.832 1.260 13.387 1.00 0.00 H new ATOM 0 HH TYR A 15 -13.203 -0.864 13.725 1.00 0.00 H new ATOM 227 N SER A 16 -15.050 5.040 6.923 1.00 0.00 N ATOM 228 CA SER A 16 -15.615 6.125 6.107 1.00 0.00 C ATOM 229 C SER A 16 -16.409 5.543 4.933 1.00 0.00 C ATOM 230 O SER A 16 -16.200 4.404 4.514 1.00 0.00 O ATOM 231 CB SER A 16 -14.480 7.021 5.601 1.00 0.00 C ATOM 232 OG SER A 16 -13.604 6.292 4.750 1.00 0.00 O ATOM 0 H SER A 16 -14.263 4.548 6.501 1.00 0.00 H new ATOM 0 HA SER A 16 -16.295 6.722 6.714 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.895 7.872 5.061 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.922 7.422 6.447 1.00 0.00 H new ATOM 0 HG SER A 16 -12.972 5.777 5.294 1.00 0.00 H new ATOM 238 N GLU A 17 -17.318 6.338 4.380 1.00 0.00 N ATOM 239 CA GLU A 17 -18.141 5.858 3.255 1.00 0.00 C ATOM 240 C GLU A 17 -17.301 5.537 2.009 1.00 0.00 C ATOM 241 O GLU A 17 -17.550 4.543 1.326 1.00 0.00 O ATOM 242 CB GLU A 17 -19.219 6.894 2.898 1.00 0.00 C ATOM 243 CG GLU A 17 -20.308 7.056 3.968 1.00 0.00 C ATOM 244 CD GLU A 17 -19.830 7.798 5.210 1.00 0.00 C ATOM 245 OE1 GLU A 17 -19.616 7.247 6.289 1.00 0.00 O ATOM 246 OE2 GLU A 17 -19.670 9.138 4.977 1.00 0.00 O ATOM 0 H GLU A 17 -17.508 7.295 4.676 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.614 4.932 3.583 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -18.740 7.859 2.733 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -19.688 6.606 1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -21.154 7.592 3.537 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -20.670 6.070 4.260 1.00 0.00 H new ATOM 254 N ALA A 18 -16.299 6.358 1.709 1.00 0.00 N ATOM 255 CA ALA A 18 -15.413 6.067 0.571 1.00 0.00 C ATOM 256 C ALA A 18 -14.565 4.798 0.763 1.00 0.00 C ATOM 257 O ALA A 18 -14.211 4.134 -0.211 1.00 0.00 O ATOM 258 CB ALA A 18 -14.503 7.276 0.351 1.00 0.00 C ATOM 0 H ALA A 18 -16.078 7.212 2.220 1.00 0.00 H new ATOM 0 HA ALA A 18 -16.041 5.878 -0.300 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.837 7.082 -0.489 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.111 8.155 0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.912 7.455 1.249 1.00 0.00 H new ATOM 264 N ASN A 19 -14.229 4.452 2.004 1.00 0.00 N ATOM 265 CA ASN A 19 -13.417 3.252 2.250 1.00 0.00 C ATOM 266 C ASN A 19 -14.119 1.951 1.835 1.00 0.00 C ATOM 267 O ASN A 19 -13.472 1.055 1.295 1.00 0.00 O ATOM 268 CB ASN A 19 -13.032 3.217 3.732 1.00 0.00 C ATOM 269 CG ASN A 19 -12.066 2.084 4.063 1.00 0.00 C ATOM 270 OD1 ASN A 19 -12.465 0.965 4.380 1.00 0.00 O ATOM 271 ND2 ASN A 19 -10.778 2.358 3.995 1.00 0.00 N ATOM 0 H ASN A 19 -14.497 4.969 2.841 1.00 0.00 H new ATOM 0 HA ASN A 19 -12.525 3.315 1.627 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.577 4.169 4.008 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.934 3.108 4.335 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.091 1.635 4.207 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.469 3.293 3.730 1.00 0.00 H new ATOM 278 N LEU A 20 -15.422 1.821 2.074 1.00 0.00 N ATOM 279 CA LEU A 20 -16.126 0.581 1.701 1.00 0.00 C ATOM 280 C LEU A 20 -15.993 0.255 0.204 1.00 0.00 C ATOM 281 O LEU A 20 -15.824 -0.907 -0.164 1.00 0.00 O ATOM 282 CB LEU A 20 -17.616 0.669 2.073 1.00 0.00 C ATOM 283 CG LEU A 20 -17.952 0.493 3.564 1.00 0.00 C ATOM 284 CD1 LEU A 20 -17.454 -0.849 4.106 1.00 0.00 C ATOM 285 CD2 LEU A 20 -17.415 1.634 4.428 1.00 0.00 C ATOM 0 H LEU A 20 -16.005 2.534 2.512 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.652 -0.224 2.262 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.994 1.638 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -18.156 -0.090 1.507 1.00 0.00 H new ATOM 0 HG LEU A 20 -19.040 0.512 3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -17.712 -0.933 5.162 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.923 -1.662 3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -16.372 -0.909 3.991 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.681 1.458 5.470 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.330 1.682 4.334 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.850 2.577 4.097 1.00 0.00 H new ATOM 297 N ALA A 21 -16.050 1.259 -0.665 1.00 0.00 N ATOM 298 CA ALA A 21 -15.879 1.005 -2.101 1.00 0.00 C ATOM 299 C ALA A 21 -14.456 0.547 -2.455 1.00 0.00 C ATOM 300 O ALA A 21 -14.277 -0.459 -3.143 1.00 0.00 O ATOM 301 CB ALA A 21 -16.245 2.279 -2.867 1.00 0.00 C ATOM 0 H ALA A 21 -16.209 2.235 -0.415 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.540 0.187 -2.387 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -16.124 2.108 -3.937 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -17.281 2.545 -2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.591 3.093 -2.553 1.00 0.00 H new ATOM 307 N VAL A 22 -13.438 1.274 -2.001 1.00 0.00 N ATOM 308 CA VAL A 22 -12.056 0.922 -2.367 1.00 0.00 C ATOM 309 C VAL A 22 -11.545 -0.339 -1.646 1.00 0.00 C ATOM 310 O VAL A 22 -10.850 -1.163 -2.242 1.00 0.00 O ATOM 311 CB VAL A 22 -11.145 2.149 -2.164 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.971 2.544 -0.695 1.00 0.00 C ATOM 313 CG2 VAL A 22 -9.767 1.911 -2.784 1.00 0.00 C ATOM 0 H VAL A 22 -13.531 2.089 -1.395 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.036 0.653 -3.423 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.649 2.974 -2.667 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.318 3.414 -0.627 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.943 2.785 -0.265 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.527 1.714 -0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.141 2.790 -2.629 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.301 1.046 -2.313 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.876 1.728 -3.853 1.00 0.00 H new ATOM 323 N SER A 23 -11.884 -0.506 -0.372 1.00 0.00 N ATOM 324 CA SER A 23 -11.414 -1.681 0.378 1.00 0.00 C ATOM 325 C SER A 23 -12.088 -2.992 -0.052 1.00 0.00 C ATOM 326 O SER A 23 -11.466 -4.053 0.005 1.00 0.00 O ATOM 327 CB SER A 23 -11.631 -1.450 1.876 1.00 0.00 C ATOM 328 OG SER A 23 -13.012 -1.276 2.165 1.00 0.00 O ATOM 0 H SER A 23 -12.469 0.138 0.160 1.00 0.00 H new ATOM 0 HA SER A 23 -10.353 -1.794 0.156 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.241 -2.298 2.440 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.074 -0.570 2.197 1.00 0.00 H new ATOM 0 HG SER A 23 -13.221 -0.319 2.201 1.00 0.00 H new ATOM 334 N LYS A 24 -13.346 -2.945 -0.483 1.00 0.00 N ATOM 335 CA LYS A 24 -14.020 -4.172 -0.938 1.00 0.00 C ATOM 336 C LYS A 24 -13.392 -4.751 -2.218 1.00 0.00 C ATOM 337 O LYS A 24 -13.357 -5.969 -2.397 1.00 0.00 O ATOM 338 CB LYS A 24 -15.510 -3.861 -1.130 1.00 0.00 C ATOM 339 CG LYS A 24 -16.338 -5.122 -1.399 1.00 0.00 C ATOM 340 CD LYS A 24 -17.830 -4.811 -1.570 1.00 0.00 C ATOM 341 CE LYS A 24 -18.490 -4.251 -0.305 1.00 0.00 C ATOM 342 NZ LYS A 24 -18.444 -5.229 0.794 1.00 0.00 N ATOM 0 H LYS A 24 -13.912 -2.098 -0.529 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.897 -4.945 -0.179 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -15.892 -3.361 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.630 -3.166 -1.961 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.966 -5.614 -2.298 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.207 -5.823 -0.575 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.952 -4.093 -2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.350 -5.721 -1.868 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -17.983 -3.335 -0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.526 -3.987 -0.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -19.040 -4.897 1.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -18.796 -6.148 0.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -17.464 -5.334 1.125 1.00 0.00 H new ATOM 353 N GLU A 25 -12.870 -3.901 -3.100 1.00 0.00 N ATOM 354 CA GLU A 25 -12.147 -4.403 -4.280 1.00 0.00 C ATOM 355 C GLU A 25 -10.887 -5.188 -3.885 1.00 0.00 C ATOM 356 O GLU A 25 -10.636 -6.275 -4.404 1.00 0.00 O ATOM 357 CB GLU A 25 -11.768 -3.230 -5.193 1.00 0.00 C ATOM 358 CG GLU A 25 -12.995 -2.519 -5.773 1.00 0.00 C ATOM 359 CD GLU A 25 -12.584 -1.371 -6.684 1.00 0.00 C ATOM 360 OE1 GLU A 25 -12.521 -1.465 -7.908 1.00 0.00 O ATOM 361 OE2 GLU A 25 -12.296 -0.233 -5.978 1.00 0.00 O ATOM 0 H GLU A 25 -12.928 -2.885 -3.030 1.00 0.00 H new ATOM 0 HA GLU A 25 -12.809 -5.086 -4.812 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -11.169 -2.514 -4.630 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.144 -3.595 -6.009 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -13.601 -3.232 -6.332 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -13.616 -2.139 -4.962 1.00 0.00 H new ATOM 369 N CYS A 26 -10.095 -4.655 -2.957 1.00 0.00 N ATOM 370 CA CYS A 26 -8.909 -5.386 -2.486 1.00 0.00 C ATOM 371 C CYS A 26 -9.263 -6.622 -1.643 1.00 0.00 C ATOM 372 O CYS A 26 -8.584 -7.645 -1.722 1.00 0.00 O ATOM 373 CB CYS A 26 -8.030 -4.430 -1.679 1.00 0.00 C ATOM 374 SG CYS A 26 -7.550 -3.022 -2.692 1.00 0.00 S ATOM 0 H CYS A 26 -10.242 -3.744 -2.522 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.374 -5.755 -3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.570 -4.085 -0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.141 -4.953 -1.325 1.00 0.00 H new ATOM 379 N ARG A 27 -10.327 -6.551 -0.845 1.00 0.00 N ATOM 380 CA ARG A 27 -10.772 -7.729 -0.082 1.00 0.00 C ATOM 381 C ARG A 27 -11.205 -8.886 -0.997 1.00 0.00 C ATOM 382 O ARG A 27 -10.903 -10.048 -0.724 1.00 0.00 O ATOM 383 CB ARG A 27 -11.919 -7.299 0.842 1.00 0.00 C ATOM 384 CG ARG A 27 -12.329 -8.409 1.815 1.00 0.00 C ATOM 385 CD ARG A 27 -13.526 -7.981 2.665 1.00 0.00 C ATOM 386 NE ARG A 27 -13.879 -9.061 3.593 1.00 0.00 N ATOM 387 CZ ARG A 27 -14.953 -8.969 4.370 1.00 0.00 C ATOM 388 NH1 ARG A 27 -15.739 -7.907 4.346 1.00 0.00 N ATOM 389 NH2 ARG A 27 -15.241 -9.963 5.185 1.00 0.00 N ATOM 0 H ARG A 27 -10.891 -5.712 -0.707 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.935 -8.106 0.506 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.616 -6.417 1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.780 -7.011 0.239 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -12.579 -9.312 1.257 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.489 -8.657 2.463 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.286 -7.074 3.220 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -14.375 -7.746 2.024 1.00 0.00 H new ATOM 0 HE ARG A 27 -13.292 -9.894 3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -15.528 -7.130 3.720 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.557 -7.864 4.954 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -14.643 -10.789 5.214 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -16.062 -9.907 5.788 1.00 0.00 H new ATOM 402 N ASP A 28 -11.905 -8.580 -2.087 1.00 0.00 N ATOM 403 CA ASP A 28 -12.303 -9.628 -3.037 1.00 0.00 C ATOM 404 C ASP A 28 -11.096 -10.296 -3.719 1.00 0.00 C ATOM 405 O ASP A 28 -11.101 -11.506 -3.946 1.00 0.00 O ATOM 406 CB ASP A 28 -13.246 -8.995 -4.068 1.00 0.00 C ATOM 407 CG ASP A 28 -13.859 -10.027 -5.007 1.00 0.00 C ATOM 408 OD1 ASP A 28 -13.500 -10.181 -6.173 1.00 0.00 O ATOM 409 OD2 ASP A 28 -14.848 -10.750 -4.397 1.00 0.00 O ATOM 0 H ASP A 28 -12.205 -7.637 -2.336 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.811 -10.426 -2.496 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.043 -8.462 -3.549 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -12.697 -8.257 -4.653 1.00 0.00 H new ATOM 415 N GLN A 29 -10.061 -9.528 -4.048 1.00 0.00 N ATOM 416 CA GLN A 29 -8.872 -10.123 -4.672 1.00 0.00 C ATOM 417 C GLN A 29 -8.031 -10.859 -3.629 1.00 0.00 C ATOM 418 O GLN A 29 -7.639 -10.307 -2.600 1.00 0.00 O ATOM 419 CB GLN A 29 -8.017 -9.033 -5.328 1.00 0.00 C ATOM 420 CG GLN A 29 -8.705 -8.365 -6.524 1.00 0.00 C ATOM 421 CD GLN A 29 -8.980 -9.337 -7.666 1.00 0.00 C ATOM 422 OE1 GLN A 29 -10.060 -9.914 -7.779 1.00 0.00 O ATOM 423 NE2 GLN A 29 -8.005 -9.531 -8.534 1.00 0.00 N ATOM 0 H GLN A 29 -10.015 -8.520 -3.900 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.205 -10.832 -5.430 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.776 -8.273 -4.585 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.073 -9.469 -5.657 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.645 -7.922 -6.196 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.079 -7.551 -6.889 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -7.117 -9.042 -8.421 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.139 -10.170 -9.318 1.00 0.00 H new ATOM 432 N GLY A 30 -7.744 -12.122 -3.911 1.00 0.00 N ATOM 433 CA GLY A 30 -6.935 -12.917 -2.981 1.00 0.00 C ATOM 434 C GLY A 30 -7.739 -13.343 -1.753 1.00 0.00 C ATOM 435 O GLY A 30 -8.875 -13.806 -1.855 1.00 0.00 O ATOM 0 H GLY A 30 -8.047 -12.614 -4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.557 -13.802 -3.493 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.068 -12.336 -2.665 1.00 0.00 H new ATOM 439 N LYS A 31 -7.131 -13.196 -0.583 1.00 0.00 N ATOM 440 CA LYS A 31 -7.816 -13.566 0.664 1.00 0.00 C ATOM 441 C LYS A 31 -7.052 -12.967 1.851 1.00 0.00 C ATOM 442 O LYS A 31 -7.553 -12.080 2.541 1.00 0.00 O ATOM 443 CB LYS A 31 -7.943 -15.096 0.772 1.00 0.00 C ATOM 444 CG LYS A 31 -8.749 -15.522 2.002 1.00 0.00 C ATOM 445 CD LYS A 31 -8.875 -17.045 2.069 1.00 0.00 C ATOM 446 CE LYS A 31 -9.678 -17.474 3.296 1.00 0.00 C ATOM 447 NZ LYS A 31 -9.783 -18.940 3.340 1.00 0.00 N ATOM 0 H LYS A 31 -6.186 -12.832 -0.464 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.828 -13.162 0.669 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.422 -15.484 -0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.948 -15.539 0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.264 -15.153 2.906 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.741 -15.072 1.966 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.360 -17.414 1.165 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.883 -17.495 2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.196 -17.108 4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.673 -17.031 3.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -10.331 -19.224 4.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.262 -19.280 2.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.831 -19.355 3.392 1.00 0.00 H new ATOM 458 N LEU A 32 -5.837 -13.451 2.096 1.00 0.00 N ATOM 459 CA LEU A 32 -5.038 -12.928 3.212 1.00 0.00 C ATOM 460 C LEU A 32 -3.566 -13.160 2.866 1.00 0.00 C ATOM 461 O LEU A 32 -3.064 -14.283 2.921 1.00 0.00 O ATOM 462 CB LEU A 32 -5.459 -13.647 4.507 1.00 0.00 C ATOM 463 CG LEU A 32 -4.940 -13.034 5.820 1.00 0.00 C ATOM 464 CD1 LEU A 32 -3.422 -13.148 5.974 1.00 0.00 C ATOM 465 CD2 LEU A 32 -5.373 -11.574 5.970 1.00 0.00 C ATOM 0 H LEU A 32 -5.388 -14.188 1.553 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.197 -11.861 3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -6.548 -13.673 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.118 -14.681 4.452 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.394 -13.621 6.618 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.117 -12.698 6.919 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.133 -14.199 5.963 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.933 -12.628 5.150 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.988 -11.175 6.909 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.978 -10.990 5.138 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.461 -11.515 5.970 1.00 0.00 H new ATOM 477 N GLY A 33 -2.864 -12.096 2.495 1.00 0.00 N ATOM 478 CA GLY A 33 -1.447 -12.249 2.157 1.00 0.00 C ATOM 479 C GLY A 33 -0.835 -10.917 1.735 1.00 0.00 C ATOM 480 O GLY A 33 -0.714 -9.989 2.534 1.00 0.00 O ATOM 0 H GLY A 33 -3.232 -11.148 2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.906 -12.645 3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.339 -12.974 1.350 1.00 0.00 H new ATOM 484 N ASP A 34 -0.431 -10.828 0.474 1.00 0.00 N ATOM 485 CA ASP A 34 0.227 -9.603 -0.007 1.00 0.00 C ATOM 486 C ASP A 34 -0.792 -8.558 -0.479 1.00 0.00 C ATOM 487 O ASP A 34 -0.785 -7.438 0.031 1.00 0.00 O ATOM 488 CB ASP A 34 1.276 -9.940 -1.080 1.00 0.00 C ATOM 489 CG ASP A 34 0.728 -10.673 -2.302 1.00 0.00 C ATOM 490 OD1 ASP A 34 0.374 -10.104 -3.332 1.00 0.00 O ATOM 491 OD2 ASP A 34 0.686 -12.028 -2.111 1.00 0.00 O ATOM 0 H ASP A 34 -0.540 -11.564 -0.224 1.00 0.00 H new ATOM 0 HA ASP A 34 0.756 -9.146 0.829 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.748 -9.015 -1.410 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.056 -10.551 -0.626 1.00 0.00 H new ATOM 497 N ASP A 35 -1.670 -8.945 -1.411 1.00 0.00 N ATOM 498 CA ASP A 35 -2.596 -8.007 -2.082 1.00 0.00 C ATOM 499 C ASP A 35 -2.840 -6.658 -1.386 1.00 0.00 C ATOM 500 O ASP A 35 -2.418 -5.615 -1.880 1.00 0.00 O ATOM 501 CB ASP A 35 -3.923 -8.764 -2.257 1.00 0.00 C ATOM 502 CG ASP A 35 -4.905 -8.022 -3.158 1.00 0.00 C ATOM 503 OD1 ASP A 35 -5.741 -7.224 -2.737 1.00 0.00 O ATOM 504 OD2 ASP A 35 -4.740 -8.351 -4.477 1.00 0.00 O ATOM 0 H ASP A 35 -1.764 -9.911 -1.725 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.127 -7.712 -3.021 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.723 -9.749 -2.678 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.379 -8.921 -1.280 1.00 0.00 H new ATOM 510 N PHE A 36 -3.489 -6.714 -0.225 1.00 0.00 N ATOM 511 CA PHE A 36 -3.988 -5.504 0.456 1.00 0.00 C ATOM 512 C PHE A 36 -3.097 -4.254 0.409 1.00 0.00 C ATOM 513 O PHE A 36 -3.605 -3.144 0.263 1.00 0.00 O ATOM 514 CB PHE A 36 -4.251 -5.877 1.922 1.00 0.00 C ATOM 515 CG PHE A 36 -5.376 -6.893 2.036 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.666 -6.473 2.086 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.100 -8.221 2.021 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.674 -7.377 2.104 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.109 -9.124 2.029 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.395 -8.702 2.064 1.00 0.00 C ATOM 0 H PHE A 36 -3.686 -7.583 0.271 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.880 -5.207 -0.096 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.342 -6.285 2.365 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.507 -4.981 2.488 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.889 -5.416 2.111 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.074 -8.559 2.003 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.700 -7.042 2.150 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.888 -10.181 2.007 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.199 -9.423 2.060 1.00 0.00 H new ATOM 530 N HIS A 37 -1.783 -4.397 0.558 1.00 0.00 N ATOM 531 CA HIS A 37 -0.913 -3.211 0.543 1.00 0.00 C ATOM 532 C HIS A 37 -0.775 -2.617 -0.869 1.00 0.00 C ATOM 533 O HIS A 37 -0.975 -1.420 -1.072 1.00 0.00 O ATOM 534 CB HIS A 37 0.451 -3.580 1.141 1.00 0.00 C ATOM 535 CG HIS A 37 1.321 -2.355 1.343 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.106 -1.410 2.337 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.416 -2.006 0.539 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.129 -0.548 2.026 1.00 0.00 C ATOM 539 NE2 HIS A 37 2.965 -0.817 0.975 1.00 0.00 N ATOM 0 H HIS A 37 -1.303 -5.288 0.687 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.370 -2.432 1.154 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.306 -4.085 2.096 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.960 -4.284 0.482 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.777 -2.584 -0.299 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.275 0.347 2.613 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.763 -0.291 0.618 1.00 0.00 H new ATOM 547 N ARG A 38 -0.434 -3.443 -1.851 1.00 0.00 N ATOM 548 CA ARG A 38 -0.294 -2.958 -3.236 1.00 0.00 C ATOM 549 C ARG A 38 -1.633 -2.619 -3.917 1.00 0.00 C ATOM 550 O ARG A 38 -1.655 -1.936 -4.940 1.00 0.00 O ATOM 551 CB ARG A 38 0.441 -4.019 -4.064 1.00 0.00 C ATOM 552 CG ARG A 38 1.876 -4.257 -3.575 1.00 0.00 C ATOM 553 CD ARG A 38 2.596 -5.318 -4.412 1.00 0.00 C ATOM 554 NE ARG A 38 2.801 -4.843 -5.787 1.00 0.00 N ATOM 555 CZ ARG A 38 3.378 -5.620 -6.698 1.00 0.00 C ATOM 556 NH1 ARG A 38 3.790 -6.842 -6.408 1.00 0.00 N ATOM 557 NH2 ARG A 38 3.544 -5.159 -7.920 1.00 0.00 N ATOM 0 H ARG A 38 -0.250 -4.439 -1.727 1.00 0.00 H new ATOM 0 HA ARG A 38 0.270 -2.027 -3.186 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.114 -4.956 -4.022 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.463 -3.708 -5.109 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.434 -3.321 -3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.857 -4.570 -2.531 1.00 0.00 H new ATOM 0 HD2 ARG A 38 3.557 -5.556 -3.957 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.012 -6.238 -4.423 1.00 0.00 H new ATOM 0 HE ARG A 38 2.497 -3.905 -6.046 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.668 -7.211 -5.465 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.230 -7.416 -7.127 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.231 -4.217 -8.157 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.985 -5.743 -8.630 1.00 0.00 H new ATOM 570 N CYS A 39 -2.716 -3.244 -3.471 1.00 0.00 N ATOM 571 CA CYS A 39 -4.055 -2.848 -3.940 1.00 0.00 C ATOM 572 C CYS A 39 -4.674 -1.671 -3.166 1.00 0.00 C ATOM 573 O CYS A 39 -5.649 -1.081 -3.631 1.00 0.00 O ATOM 574 CB CYS A 39 -4.944 -4.092 -3.945 1.00 0.00 C ATOM 575 SG CYS A 39 -6.652 -3.692 -4.346 1.00 0.00 S ATOM 0 H CYS A 39 -2.705 -4.012 -2.800 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.963 -2.455 -4.953 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.559 -4.810 -4.669 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.903 -4.572 -2.967 1.00 0.00 H new ATOM 580 N CYS A 40 -4.256 -1.443 -1.926 1.00 0.00 N ATOM 581 CA CYS A 40 -4.675 -0.209 -1.238 1.00 0.00 C ATOM 582 C CYS A 40 -3.780 1.007 -1.526 1.00 0.00 C ATOM 583 O CYS A 40 -4.182 2.137 -1.250 1.00 0.00 O ATOM 584 CB CYS A 40 -4.859 -0.480 0.253 1.00 0.00 C ATOM 585 SG CYS A 40 -5.756 0.865 1.037 1.00 0.00 S ATOM 0 H CYS A 40 -3.652 -2.063 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.640 0.080 -1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.401 -1.415 0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.886 -0.601 0.729 1.00 0.00 H new ATOM 590 N GLU A 41 -2.526 0.802 -1.915 1.00 0.00 N ATOM 591 CA GLU A 41 -1.748 1.944 -2.430 1.00 0.00 C ATOM 592 C GLU A 41 -1.991 2.190 -3.928 1.00 0.00 C ATOM 593 O GLU A 41 -1.988 3.341 -4.364 1.00 0.00 O ATOM 594 CB GLU A 41 -0.256 1.804 -2.099 1.00 0.00 C ATOM 595 CG GLU A 41 0.029 1.752 -0.592 1.00 0.00 C ATOM 596 CD GLU A 41 -0.361 3.039 0.124 1.00 0.00 C ATOM 597 OE1 GLU A 41 0.430 3.951 0.357 1.00 0.00 O ATOM 598 OE2 GLU A 41 -1.685 3.051 0.474 1.00 0.00 O ATOM 0 H GLU A 41 -2.038 -0.093 -1.891 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.109 2.833 -1.914 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.129 0.898 -2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.286 2.643 -2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.516 0.917 -0.152 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.090 1.560 -0.433 1.00 0.00 H new ATOM 606 N GLU A 42 -2.223 1.154 -4.731 1.00 0.00 N ATOM 607 CA GLU A 42 -2.558 1.388 -6.146 1.00 0.00 C ATOM 608 C GLU A 42 -3.990 1.927 -6.295 1.00 0.00 C ATOM 609 O GLU A 42 -4.220 2.889 -7.028 1.00 0.00 O ATOM 610 CB GLU A 42 -2.358 0.091 -6.939 1.00 0.00 C ATOM 611 CG GLU A 42 -2.532 0.300 -8.447 1.00 0.00 C ATOM 612 CD GLU A 42 -2.326 -1.001 -9.210 1.00 0.00 C ATOM 613 OE1 GLU A 42 -3.252 -1.708 -9.605 1.00 0.00 O ATOM 614 OE2 GLU A 42 -0.999 -1.281 -9.398 1.00 0.00 O ATOM 0 H GLU A 42 -2.189 0.175 -4.447 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.890 2.149 -6.549 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.361 -0.303 -6.742 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.071 -0.657 -6.593 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.529 0.690 -8.650 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.820 1.047 -8.798 1.00 0.00 H new ATOM 622 N GLN A 43 -4.964 1.259 -5.682 1.00 0.00 N ATOM 623 CA GLN A 43 -6.297 1.871 -5.570 1.00 0.00 C ATOM 624 C GLN A 43 -6.406 2.482 -4.171 1.00 0.00 C ATOM 625 O GLN A 43 -6.774 1.815 -3.203 1.00 0.00 O ATOM 626 CB GLN A 43 -7.410 0.853 -5.853 1.00 0.00 C ATOM 627 CG GLN A 43 -7.392 0.322 -7.292 1.00 0.00 C ATOM 628 CD GLN A 43 -7.710 1.409 -8.313 1.00 0.00 C ATOM 629 OE1 GLN A 43 -8.846 1.863 -8.441 1.00 0.00 O ATOM 630 NE2 GLN A 43 -6.711 1.840 -9.060 1.00 0.00 N ATOM 0 H GLN A 43 -4.870 0.331 -5.269 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.423 2.652 -6.320 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.312 0.015 -5.162 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.376 1.317 -5.656 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.411 -0.101 -7.509 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.116 -0.487 -7.388 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -5.777 1.450 -8.937 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -6.873 2.564 -9.760 1.00 0.00 H new ATOM 639 N CYS A 44 -6.057 3.759 -4.062 1.00 0.00 N ATOM 640 CA CYS A 44 -5.985 4.400 -2.743 1.00 0.00 C ATOM 641 C CYS A 44 -7.218 5.273 -2.491 1.00 0.00 C ATOM 642 O CYS A 44 -8.010 4.996 -1.592 1.00 0.00 O ATOM 643 CB CYS A 44 -4.678 5.193 -2.701 1.00 0.00 C ATOM 644 SG CYS A 44 -4.361 5.884 -1.068 1.00 0.00 S ATOM 0 H CYS A 44 -5.823 4.364 -4.849 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.986 3.661 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.851 4.544 -2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -4.719 5.999 -3.434 1.00 0.00 H new