USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=5 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 13 THR OG1 : rot 180:sc= -0.264 USER MOD Set 1.2: A 16 SER OG : rot -60:sc= 1.21 USER MOD Single : A 5 TYR OH : rot -105:sc= 0.22 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.532 K(o=0.53,f=-0.72) USER MOD Single : A 23 SER OG : rot -17:sc= 0.717 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.215 K(o=-0.21,f=-0.9) 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=-0.025) USER MOD Single : A 43 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -12.809 -6.862 6.704 1.00 0.00 N ATOM 47 CA LEU A 4 -11.459 -6.287 6.756 1.00 0.00 C ATOM 48 C LEU A 4 -11.461 -4.928 6.051 1.00 0.00 C ATOM 49 O LEU A 4 -11.623 -4.833 4.834 1.00 0.00 O ATOM 50 CB LEU A 4 -10.473 -7.258 6.087 1.00 0.00 C ATOM 51 CG LEU A 4 -9.014 -6.783 6.129 1.00 0.00 C ATOM 52 CD1 LEU A 4 -8.491 -6.703 7.565 1.00 0.00 C ATOM 53 CD2 LEU A 4 -8.143 -7.751 5.328 1.00 0.00 C ATOM 0 HA LEU A 4 -11.149 -6.136 7.790 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.544 -8.229 6.577 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.769 -7.403 5.048 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.970 -5.784 5.695 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.455 -6.363 7.557 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.099 -6.000 8.135 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.546 -7.688 8.028 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.106 -7.416 5.356 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.214 -8.748 5.762 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.487 -7.780 4.294 1.00 0.00 H new ATOM 65 N TYR A 5 -11.248 -3.869 6.821 1.00 0.00 N ATOM 66 CA TYR A 5 -11.103 -2.533 6.225 1.00 0.00 C ATOM 67 C TYR A 5 -9.644 -2.336 5.800 1.00 0.00 C ATOM 68 O TYR A 5 -8.719 -2.869 6.414 1.00 0.00 O ATOM 69 CB TYR A 5 -11.502 -1.460 7.244 1.00 0.00 C ATOM 70 CG TYR A 5 -12.960 -1.547 7.663 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.928 -1.020 6.872 1.00 0.00 C ATOM 72 CD2 TYR A 5 -13.296 -2.132 8.840 1.00 0.00 C ATOM 73 CE1 TYR A 5 -15.226 -1.076 7.258 1.00 0.00 C ATOM 74 CE2 TYR A 5 -14.595 -2.194 9.221 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.559 -1.666 8.430 1.00 0.00 C ATOM 76 OH TYR A 5 -16.872 -1.726 8.818 1.00 0.00 O ATOM 0 H TYR A 5 -11.172 -3.898 7.838 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.754 -2.445 5.355 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -10.870 -1.554 8.127 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.311 -0.475 6.819 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.664 -0.555 5.934 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -12.527 -2.549 9.474 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.995 -0.650 6.630 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -14.862 -2.665 10.156 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.032 -1.074 9.532 1.00 0.00 H new ATOM 86 N CYS A 6 -9.427 -1.579 4.732 1.00 0.00 N ATOM 87 CA CYS A 6 -8.069 -1.471 4.186 1.00 0.00 C ATOM 88 C CYS A 6 -7.270 -0.385 4.910 1.00 0.00 C ATOM 89 O CYS A 6 -7.502 0.811 4.728 1.00 0.00 O ATOM 90 CB CYS A 6 -8.154 -1.172 2.689 1.00 0.00 C ATOM 91 SG CYS A 6 -6.592 -1.617 1.920 1.00 0.00 S ATOM 0 H CYS A 6 -10.142 -1.046 4.237 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.548 -2.416 4.338 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.971 -1.735 2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.367 -0.115 2.527 1.00 0.00 H new ATOM 96 N GLN A 7 -6.315 -0.803 5.732 1.00 0.00 N ATOM 97 CA GLN A 7 -5.489 0.171 6.458 1.00 0.00 C ATOM 98 C GLN A 7 -4.145 0.335 5.741 1.00 0.00 C ATOM 99 O GLN A 7 -3.129 -0.245 6.129 1.00 0.00 O ATOM 100 CB GLN A 7 -5.324 -0.319 7.903 1.00 0.00 C ATOM 101 CG GLN A 7 -4.634 0.724 8.788 1.00 0.00 C ATOM 102 CD GLN A 7 -4.516 0.238 10.226 1.00 0.00 C ATOM 103 OE1 GLN A 7 -5.427 0.391 11.037 1.00 0.00 O ATOM 104 NE2 GLN A 7 -3.387 -0.356 10.565 1.00 0.00 N ATOM 0 H GLN A 7 -6.092 -1.782 5.914 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.963 1.152 6.481 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.303 -0.557 8.319 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.743 -1.241 7.909 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.642 0.941 8.392 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.198 1.656 8.762 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.645 -0.472 9.875 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.257 -0.699 11.517 1.00 0.00 H new ATOM 113 N ALA A 8 -4.140 1.138 4.683 1.00 0.00 N ATOM 114 CA ALA A 8 -2.903 1.348 3.919 1.00 0.00 C ATOM 115 C ALA A 8 -2.145 2.579 4.444 1.00 0.00 C ATOM 116 O ALA A 8 -2.147 2.859 5.644 1.00 0.00 O ATOM 117 CB ALA A 8 -3.297 1.465 2.444 1.00 0.00 C ATOM 0 H ALA A 8 -4.954 1.646 4.336 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.213 0.513 4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.403 1.622 1.840 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.793 0.548 2.126 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.975 2.308 2.314 1.00 0.00 H new ATOM 123 N ILE A 9 -1.418 3.268 3.568 1.00 0.00 N ATOM 124 CA ILE A 9 -0.862 4.575 3.949 1.00 0.00 C ATOM 125 C ILE A 9 -1.482 5.631 3.024 1.00 0.00 C ATOM 126 O ILE A 9 -1.229 5.669 1.820 1.00 0.00 O ATOM 127 CB ILE A 9 0.679 4.510 3.973 1.00 0.00 C ATOM 128 CG1 ILE A 9 1.321 5.728 4.660 1.00 0.00 C ATOM 129 CG2 ILE A 9 1.287 4.275 2.585 1.00 0.00 C ATOM 130 CD1 ILE A 9 1.221 7.042 3.881 1.00 0.00 C ATOM 0 H ILE A 9 -1.202 2.962 2.619 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.123 4.867 4.966 1.00 0.00 H new ATOM 0 HB ILE A 9 0.917 3.637 4.581 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.852 5.865 5.634 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.374 5.510 4.841 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.373 4.239 2.665 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.921 3.330 2.183 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.999 5.089 1.919 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.702 7.839 4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.717 6.932 2.917 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.172 7.292 3.723 1.00 0.00 H new ATOM 142 N GLY A 10 -2.318 6.489 3.597 1.00 0.00 N ATOM 143 CA GLY A 10 -2.965 7.542 2.801 1.00 0.00 C ATOM 144 C GLY A 10 -4.304 7.110 2.198 1.00 0.00 C ATOM 145 O GLY A 10 -4.616 7.450 1.057 1.00 0.00 O ATOM 0 H GLY A 10 -2.564 6.484 4.587 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.124 8.418 3.430 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.293 7.845 1.997 1.00 0.00 H new ATOM 149 N CYS A 11 -5.085 6.336 2.946 1.00 0.00 N ATOM 150 CA CYS A 11 -6.470 6.068 2.535 1.00 0.00 C ATOM 151 C CYS A 11 -7.420 6.626 3.611 1.00 0.00 C ATOM 152 O CYS A 11 -7.034 6.709 4.779 1.00 0.00 O ATOM 153 CB CYS A 11 -6.614 4.558 2.325 1.00 0.00 C ATOM 154 SG CYS A 11 -8.127 4.171 1.432 1.00 0.00 S ATOM 0 H CYS A 11 -4.798 5.891 3.818 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.728 6.560 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.754 4.181 1.771 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.618 4.052 3.290 1.00 0.00 H new ATOM 159 N PRO A 12 -8.664 7.004 3.289 1.00 0.00 N ATOM 160 CA PRO A 12 -9.591 7.569 4.282 1.00 0.00 C ATOM 161 C PRO A 12 -9.846 6.679 5.506 1.00 0.00 C ATOM 162 O PRO A 12 -9.372 5.546 5.598 1.00 0.00 O ATOM 163 CB PRO A 12 -10.863 7.753 3.448 1.00 0.00 C ATOM 164 CG PRO A 12 -10.357 7.986 2.027 1.00 0.00 C ATOM 165 CD PRO A 12 -9.148 7.064 1.908 1.00 0.00 C ATOM 0 HA PRO A 12 -9.196 8.478 4.736 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.504 6.873 3.502 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.452 8.599 3.803 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.119 7.742 1.287 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.081 9.028 1.868 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.423 6.079 1.530 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.395 7.466 1.230 1.00 0.00 H new ATOM 173 N THR A 13 -10.611 7.202 6.461 1.00 0.00 N ATOM 174 CA THR A 13 -10.870 6.453 7.704 1.00 0.00 C ATOM 175 C THR A 13 -11.562 5.116 7.419 1.00 0.00 C ATOM 176 O THR A 13 -12.312 4.971 6.454 1.00 0.00 O ATOM 177 CB THR A 13 -11.727 7.284 8.671 1.00 0.00 C ATOM 178 OG1 THR A 13 -12.974 7.602 8.069 1.00 0.00 O ATOM 179 CG2 THR A 13 -11.034 8.582 9.086 1.00 0.00 C ATOM 0 H THR A 13 -11.056 8.118 6.409 1.00 0.00 H new ATOM 0 HA THR A 13 -9.905 6.249 8.167 1.00 0.00 H new ATOM 0 HB THR A 13 -11.879 6.677 9.563 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.514 8.130 8.694 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.678 9.136 9.769 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.092 8.349 9.583 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.837 9.188 8.202 1.00 0.00 H new ATOM 187 N LEU A 14 -11.291 4.129 8.265 1.00 0.00 N ATOM 188 CA LEU A 14 -11.748 2.756 7.990 1.00 0.00 C ATOM 189 C LEU A 14 -13.263 2.643 7.772 1.00 0.00 C ATOM 190 O LEU A 14 -13.710 2.003 6.819 1.00 0.00 O ATOM 191 CB LEU A 14 -11.309 1.830 9.135 1.00 0.00 C ATOM 192 CG LEU A 14 -9.791 1.801 9.371 1.00 0.00 C ATOM 193 CD1 LEU A 14 -9.479 0.898 10.566 1.00 0.00 C ATOM 194 CD2 LEU A 14 -9.031 1.291 8.144 1.00 0.00 C ATOM 0 H LEU A 14 -10.768 4.241 9.133 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.283 2.452 7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.803 2.147 10.054 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.652 0.818 8.921 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.466 2.823 9.568 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.402 0.877 10.734 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.978 1.285 11.455 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.834 -0.112 10.361 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.961 1.287 8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.358 0.278 7.908 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.231 1.944 7.295 1.00 0.00 H new ATOM 206 N TYR A 15 -14.065 3.254 8.638 1.00 0.00 N ATOM 207 CA TYR A 15 -15.526 3.121 8.508 1.00 0.00 C ATOM 208 C TYR A 15 -16.160 4.093 7.496 1.00 0.00 C ATOM 209 O TYR A 15 -17.374 4.057 7.291 1.00 0.00 O ATOM 210 CB TYR A 15 -16.171 3.311 9.889 1.00 0.00 C ATOM 211 CG TYR A 15 -15.783 2.210 10.862 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.432 1.018 10.831 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.788 2.411 11.761 1.00 0.00 C ATOM 214 CE1 TYR A 15 -16.084 0.033 11.693 1.00 0.00 C ATOM 215 CE2 TYR A 15 -14.439 1.424 12.622 1.00 0.00 C ATOM 216 CZ TYR A 15 -15.087 0.235 12.588 1.00 0.00 C ATOM 217 OH TYR A 15 -14.734 -0.764 13.456 1.00 0.00 O ATOM 0 H TYR A 15 -13.749 3.831 9.417 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.716 2.121 8.118 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.872 4.276 10.298 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.255 3.332 9.781 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.227 0.855 10.118 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -14.272 3.360 11.791 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -16.602 -0.914 11.667 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.644 1.586 13.335 1.00 0.00 H new ATOM 0 HH TYR A 15 -14.002 -0.456 14.029 1.00 0.00 H new ATOM 227 N SER A 16 -15.380 4.947 6.836 1.00 0.00 N ATOM 228 CA SER A 16 -15.962 5.843 5.826 1.00 0.00 C ATOM 229 C SER A 16 -16.342 5.084 4.549 1.00 0.00 C ATOM 230 O SER A 16 -15.865 3.981 4.278 1.00 0.00 O ATOM 231 CB SER A 16 -14.969 6.965 5.504 1.00 0.00 C ATOM 232 OG SER A 16 -13.790 6.441 4.903 1.00 0.00 O ATOM 0 H SER A 16 -14.374 5.041 6.972 1.00 0.00 H new ATOM 0 HA SER A 16 -16.877 6.271 6.235 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.434 7.687 4.833 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.710 7.500 6.417 1.00 0.00 H new ATOM 0 HG SER A 16 -13.366 5.804 5.515 1.00 0.00 H new ATOM 238 N GLU A 17 -17.209 5.694 3.748 1.00 0.00 N ATOM 239 CA GLU A 17 -17.654 5.049 2.501 1.00 0.00 C ATOM 240 C GLU A 17 -16.527 4.927 1.463 1.00 0.00 C ATOM 241 O GLU A 17 -16.486 3.962 0.700 1.00 0.00 O ATOM 242 CB GLU A 17 -18.830 5.827 1.891 1.00 0.00 C ATOM 243 CG GLU A 17 -20.125 5.740 2.710 1.00 0.00 C ATOM 244 CD GLU A 17 -20.079 6.554 3.998 1.00 0.00 C ATOM 245 OE1 GLU A 17 -20.048 7.783 4.021 1.00 0.00 O ATOM 246 OE2 GLU A 17 -20.074 5.756 5.112 1.00 0.00 O ATOM 0 H GLU A 17 -17.614 6.613 3.926 1.00 0.00 H new ATOM 0 HA GLU A 17 -17.969 4.039 2.764 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -18.546 6.874 1.789 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -19.021 5.449 0.887 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -20.958 6.087 2.098 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -20.323 4.696 2.955 1.00 0.00 H new ATOM 254 N ALA A 18 -15.605 5.885 1.425 1.00 0.00 N ATOM 255 CA ALA A 18 -14.473 5.791 0.492 1.00 0.00 C ATOM 256 C ALA A 18 -13.532 4.623 0.824 1.00 0.00 C ATOM 257 O ALA A 18 -13.115 3.886 -0.069 1.00 0.00 O ATOM 258 CB ALA A 18 -13.719 7.121 0.513 1.00 0.00 C ATOM 0 H ALA A 18 -15.612 6.719 2.012 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.861 5.591 -0.507 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.874 7.071 -0.174 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.389 7.924 0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.355 7.317 1.522 1.00 0.00 H new ATOM 264 N ASN A 19 -13.208 4.426 2.101 1.00 0.00 N ATOM 265 CA ASN A 19 -12.399 3.259 2.486 1.00 0.00 C ATOM 266 C ASN A 19 -13.150 1.932 2.275 1.00 0.00 C ATOM 267 O ASN A 19 -12.554 0.932 1.876 1.00 0.00 O ATOM 268 CB ASN A 19 -11.961 3.417 3.945 1.00 0.00 C ATOM 269 CG ASN A 19 -10.922 2.375 4.349 1.00 0.00 C ATOM 270 OD1 ASN A 19 -11.239 1.229 4.661 1.00 0.00 O ATOM 271 ND2 ASN A 19 -9.660 2.762 4.350 1.00 0.00 N ATOM 0 H ASN A 19 -13.481 5.037 2.871 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.522 3.219 1.840 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.549 4.415 4.093 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.831 3.331 4.596 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.925 2.105 4.613 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.419 3.718 4.088 1.00 0.00 H new ATOM 278 N LEU A 20 -14.458 1.914 2.522 1.00 0.00 N ATOM 279 CA LEU A 20 -15.256 0.708 2.258 1.00 0.00 C ATOM 280 C LEU A 20 -15.256 0.342 0.765 1.00 0.00 C ATOM 281 O LEU A 20 -15.110 -0.827 0.406 1.00 0.00 O ATOM 282 CB LEU A 20 -16.665 0.983 2.810 1.00 0.00 C ATOM 283 CG LEU A 20 -17.624 -0.215 2.899 1.00 0.00 C ATOM 284 CD1 LEU A 20 -18.167 -0.643 1.534 1.00 0.00 C ATOM 285 CD2 LEU A 20 -16.985 -1.408 3.614 1.00 0.00 C ATOM 0 H LEU A 20 -14.985 2.703 2.898 1.00 0.00 H new ATOM 0 HA LEU A 20 -14.829 -0.164 2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.561 1.409 3.808 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.131 1.745 2.185 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.470 0.130 3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -18.838 -1.493 1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -18.712 0.186 1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -17.338 -0.928 0.886 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.697 -2.232 3.655 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.095 -1.724 3.070 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -16.707 -1.119 4.627 1.00 0.00 H new ATOM 297 N ALA A 21 -15.397 1.330 -0.116 1.00 0.00 N ATOM 298 CA ALA A 21 -15.378 1.054 -1.559 1.00 0.00 C ATOM 299 C ALA A 21 -14.046 0.465 -2.050 1.00 0.00 C ATOM 300 O ALA A 21 -14.039 -0.477 -2.842 1.00 0.00 O ATOM 301 CB ALA A 21 -15.690 2.355 -2.302 1.00 0.00 C ATOM 0 H ALA A 21 -15.523 2.311 0.132 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.132 0.294 -1.765 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.681 2.172 -3.376 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.674 2.717 -2.004 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.938 3.104 -2.055 1.00 0.00 H new ATOM 307 N VAL A 22 -12.916 0.998 -1.592 1.00 0.00 N ATOM 308 CA VAL A 22 -11.618 0.447 -2.018 1.00 0.00 C ATOM 309 C VAL A 22 -11.341 -0.940 -1.413 1.00 0.00 C ATOM 310 O VAL A 22 -10.798 -1.814 -2.089 1.00 0.00 O ATOM 311 CB VAL A 22 -10.492 1.461 -1.743 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.247 1.696 -0.252 1.00 0.00 C ATOM 313 CG2 VAL A 22 -9.188 1.003 -2.397 1.00 0.00 C ATOM 0 H VAL A 22 -12.863 1.786 -0.946 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.656 0.283 -3.095 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.823 2.405 -2.176 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.442 2.420 -0.125 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.157 2.080 0.210 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.967 0.756 0.223 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.403 1.731 -2.193 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.898 0.034 -1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.332 0.917 -3.474 1.00 0.00 H new ATOM 323 N SER A 23 -11.731 -1.170 -0.160 1.00 0.00 N ATOM 324 CA SER A 23 -11.607 -2.518 0.416 1.00 0.00 C ATOM 325 C SER A 23 -12.492 -3.542 -0.313 1.00 0.00 C ATOM 326 O SER A 23 -12.104 -4.698 -0.474 1.00 0.00 O ATOM 327 CB SER A 23 -11.937 -2.482 1.914 1.00 0.00 C ATOM 328 OG SER A 23 -13.293 -2.109 2.124 1.00 0.00 O ATOM 0 H SER A 23 -12.125 -0.466 0.465 1.00 0.00 H new ATOM 0 HA SER A 23 -10.574 -2.841 0.285 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.752 -3.461 2.355 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.278 -1.775 2.419 1.00 0.00 H new ATOM 0 HG SER A 23 -13.646 -1.689 1.312 1.00 0.00 H new ATOM 334 N LYS A 24 -13.672 -3.128 -0.774 1.00 0.00 N ATOM 335 CA LYS A 24 -14.561 -4.048 -1.501 1.00 0.00 C ATOM 336 C LYS A 24 -13.899 -4.666 -2.742 1.00 0.00 C ATOM 337 O LYS A 24 -14.064 -5.859 -2.999 1.00 0.00 O ATOM 338 CB LYS A 24 -15.841 -3.286 -1.873 1.00 0.00 C ATOM 339 CG LYS A 24 -16.948 -4.188 -2.432 1.00 0.00 C ATOM 340 CD LYS A 24 -17.516 -5.128 -1.366 1.00 0.00 C ATOM 341 CE LYS A 24 -18.654 -5.975 -1.936 1.00 0.00 C ATOM 342 NZ LYS A 24 -19.223 -6.827 -0.880 1.00 0.00 N ATOM 0 H LYS A 24 -14.034 -2.181 -0.663 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.797 -4.890 -0.850 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.216 -2.768 -0.990 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.598 -2.522 -2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.750 -3.570 -2.835 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.553 -4.776 -3.260 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.726 -5.778 -0.991 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -17.879 -4.546 -0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -19.428 -5.328 -2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -18.284 -6.593 -2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -19.996 -7.400 -1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -18.484 -7.455 -0.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -19.592 -6.229 -0.113 1.00 0.00 H new ATOM 353 N GLU A 25 -13.133 -3.887 -3.504 1.00 0.00 N ATOM 354 CA GLU A 25 -12.402 -4.472 -4.638 1.00 0.00 C ATOM 355 C GLU A 25 -11.299 -5.401 -4.113 1.00 0.00 C ATOM 356 O GLU A 25 -11.423 -6.617 -4.236 1.00 0.00 O ATOM 357 CB GLU A 25 -11.827 -3.358 -5.526 1.00 0.00 C ATOM 358 CG GLU A 25 -12.908 -2.485 -6.177 1.00 0.00 C ATOM 359 CD GLU A 25 -13.793 -3.275 -7.133 1.00 0.00 C ATOM 360 OE1 GLU A 25 -14.904 -3.706 -6.828 1.00 0.00 O ATOM 361 OE2 GLU A 25 -13.204 -3.442 -8.358 1.00 0.00 O ATOM 0 H GLU A 25 -13.001 -2.885 -3.369 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.083 -5.064 -5.250 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -11.171 -2.726 -4.926 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.212 -3.806 -6.307 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -13.527 -2.037 -5.399 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -12.433 -1.666 -6.718 1.00 0.00 H new ATOM 369 N CYS A 26 -10.317 -4.852 -3.397 1.00 0.00 N ATOM 370 CA CYS A 26 -9.193 -5.672 -2.902 1.00 0.00 C ATOM 371 C CYS A 26 -9.570 -7.057 -2.335 1.00 0.00 C ATOM 372 O CYS A 26 -8.902 -8.057 -2.603 1.00 0.00 O ATOM 373 CB CYS A 26 -8.521 -4.856 -1.794 1.00 0.00 C ATOM 374 SG CYS A 26 -7.968 -3.264 -2.438 1.00 0.00 S ATOM 0 H CYS A 26 -10.269 -3.864 -3.147 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.552 -5.888 -3.757 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.220 -4.701 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.672 -5.408 -1.390 1.00 0.00 H new ATOM 379 N ARG A 27 -10.637 -7.112 -1.537 1.00 0.00 N ATOM 380 CA ARG A 27 -11.060 -8.376 -0.908 1.00 0.00 C ATOM 381 C ARG A 27 -11.532 -9.459 -1.893 1.00 0.00 C ATOM 382 O ARG A 27 -11.424 -10.648 -1.590 1.00 0.00 O ATOM 383 CB ARG A 27 -12.193 -8.089 0.089 1.00 0.00 C ATOM 384 CG ARG A 27 -11.720 -7.268 1.296 1.00 0.00 C ATOM 385 CD ARG A 27 -12.852 -6.971 2.284 1.00 0.00 C ATOM 386 NE ARG A 27 -13.897 -6.135 1.673 1.00 0.00 N ATOM 387 CZ ARG A 27 -14.644 -5.315 2.409 1.00 0.00 C ATOM 388 NH1 ARG A 27 -14.486 -5.211 3.716 1.00 0.00 N ATOM 389 NH2 ARG A 27 -15.569 -4.587 1.820 1.00 0.00 N ATOM 0 H ARG A 27 -11.222 -6.309 -1.309 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.172 -8.775 -0.418 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.993 -7.552 -0.420 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.613 -9.032 0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.926 -7.809 1.810 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.291 -6.329 0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.290 -7.908 2.629 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.447 -6.466 3.161 1.00 0.00 H new ATOM 0 HE ARG A 27 -14.052 -6.185 0.666 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -13.775 -5.768 4.190 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -15.075 -4.573 4.252 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -15.706 -4.655 0.812 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -16.148 -3.955 2.372 1.00 0.00 H new ATOM 402 N ASP A 28 -12.076 -9.084 -3.049 1.00 0.00 N ATOM 403 CA ASP A 28 -12.580 -10.089 -4.004 1.00 0.00 C ATOM 404 C ASP A 28 -11.527 -11.112 -4.470 1.00 0.00 C ATOM 405 O ASP A 28 -11.877 -12.227 -4.856 1.00 0.00 O ATOM 406 CB ASP A 28 -13.287 -9.407 -5.187 1.00 0.00 C ATOM 407 CG ASP A 28 -12.389 -8.587 -6.112 1.00 0.00 C ATOM 408 OD1 ASP A 28 -11.294 -8.968 -6.520 1.00 0.00 O ATOM 409 OD2 ASP A 28 -12.964 -7.389 -6.445 1.00 0.00 O ATOM 0 H ASP A 28 -12.181 -8.115 -3.350 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.310 -10.684 -3.456 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.785 -10.174 -5.780 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.065 -8.753 -4.793 1.00 0.00 H new ATOM 415 N GLN A 29 -10.247 -10.748 -4.451 1.00 0.00 N ATOM 416 CA GLN A 29 -9.190 -11.707 -4.815 1.00 0.00 C ATOM 417 C GLN A 29 -9.193 -12.943 -3.902 1.00 0.00 C ATOM 418 O GLN A 29 -9.177 -14.077 -4.381 1.00 0.00 O ATOM 419 CB GLN A 29 -7.825 -11.009 -4.739 1.00 0.00 C ATOM 420 CG GLN A 29 -7.705 -9.835 -5.718 1.00 0.00 C ATOM 421 CD GLN A 29 -6.357 -9.137 -5.579 1.00 0.00 C ATOM 422 OE1 GLN A 29 -6.187 -8.214 -4.785 1.00 0.00 O ATOM 423 NE2 GLN A 29 -5.377 -9.568 -6.351 1.00 0.00 N ATOM 0 H GLN A 29 -9.914 -9.819 -4.194 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.384 -12.051 -5.831 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.662 -10.648 -3.724 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.039 -11.734 -4.949 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.827 -10.196 -6.739 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.508 -9.121 -5.534 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.541 -10.335 -7.003 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.456 -9.134 -6.296 1.00 0.00 H new ATOM 432 N GLY A 30 -9.216 -12.732 -2.589 1.00 0.00 N ATOM 433 CA GLY A 30 -9.262 -13.864 -1.655 1.00 0.00 C ATOM 434 C GLY A 30 -8.250 -13.656 -0.536 1.00 0.00 C ATOM 435 O GLY A 30 -7.152 -14.207 -0.586 1.00 0.00 O ATOM 0 H GLY A 30 -9.204 -11.811 -2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.264 -13.961 -1.237 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.046 -14.792 -2.184 1.00 0.00 H new ATOM 439 N LYS A 31 -8.663 -12.897 0.480 1.00 0.00 N ATOM 440 CA LYS A 31 -7.746 -12.388 1.523 1.00 0.00 C ATOM 441 C LYS A 31 -6.350 -13.026 1.601 1.00 0.00 C ATOM 442 O LYS A 31 -6.163 -14.116 2.143 1.00 0.00 O ATOM 443 CB LYS A 31 -8.476 -12.577 2.861 1.00 0.00 C ATOM 444 CG LYS A 31 -7.775 -11.856 4.019 1.00 0.00 C ATOM 445 CD LYS A 31 -8.490 -12.070 5.357 1.00 0.00 C ATOM 446 CE LYS A 31 -9.883 -11.438 5.377 1.00 0.00 C ATOM 447 NZ LYS A 31 -10.491 -11.602 6.707 1.00 0.00 N ATOM 0 H LYS A 31 -9.634 -12.614 0.611 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.526 -11.351 1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.497 -12.205 2.770 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.543 -13.641 3.087 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.748 -12.213 4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.726 -10.789 3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.575 -13.139 5.554 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.889 -11.644 6.160 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.815 -10.379 5.127 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.514 -11.904 4.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.437 -11.170 6.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.572 -12.615 6.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.895 -11.137 7.421 1.00 0.00 H new ATOM 458 N LEU A 32 -5.363 -12.326 1.052 1.00 0.00 N ATOM 459 CA LEU A 32 -3.992 -12.856 1.049 1.00 0.00 C ATOM 460 C LEU A 32 -3.242 -12.422 2.315 1.00 0.00 C ATOM 461 O LEU A 32 -2.659 -13.249 3.016 1.00 0.00 O ATOM 462 CB LEU A 32 -3.206 -12.376 -0.186 1.00 0.00 C ATOM 463 CG LEU A 32 -3.690 -12.872 -1.560 1.00 0.00 C ATOM 464 CD1 LEU A 32 -3.896 -14.388 -1.583 1.00 0.00 C ATOM 465 CD2 LEU A 32 -4.957 -12.151 -2.028 1.00 0.00 C ATOM 0 H LEU A 32 -5.474 -11.412 0.612 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.068 -13.943 1.020 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.222 -11.286 -0.195 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.166 -12.679 -0.064 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.894 -12.629 -2.264 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.238 -14.694 -2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.954 -14.887 -1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.643 -14.665 -0.839 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.257 -12.538 -3.002 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.758 -12.319 -1.308 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.759 -11.082 -2.107 1.00 0.00 H new ATOM 477 N GLY A 33 -3.214 -11.120 2.587 1.00 0.00 N ATOM 478 CA GLY A 33 -2.369 -10.603 3.668 1.00 0.00 C ATOM 479 C GLY A 33 -1.445 -9.524 3.113 1.00 0.00 C ATOM 480 O GLY A 33 -1.655 -8.331 3.331 1.00 0.00 O ATOM 0 H GLY A 33 -3.754 -10.413 2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.989 -10.192 4.465 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.782 -11.411 4.105 1.00 0.00 H new ATOM 484 N ASP A 34 -0.434 -9.946 2.361 1.00 0.00 N ATOM 485 CA ASP A 34 0.435 -8.980 1.673 1.00 0.00 C ATOM 486 C ASP A 34 -0.171 -8.609 0.312 1.00 0.00 C ATOM 487 O ASP A 34 0.289 -9.026 -0.751 1.00 0.00 O ATOM 488 CB ASP A 34 1.859 -9.547 1.558 1.00 0.00 C ATOM 489 CG ASP A 34 1.944 -10.897 0.849 1.00 0.00 C ATOM 490 OD1 ASP A 34 1.679 -11.966 1.397 1.00 0.00 O ATOM 491 OD2 ASP A 34 2.354 -10.772 -0.452 1.00 0.00 O ATOM 0 H ASP A 34 -0.194 -10.926 2.210 1.00 0.00 H new ATOM 0 HA ASP A 34 0.505 -8.059 2.252 1.00 0.00 H new ATOM 0 HB2 ASP A 34 2.481 -8.829 1.023 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.279 -9.649 2.559 1.00 0.00 H new ATOM 497 N ASP A 35 -1.233 -7.815 0.359 1.00 0.00 N ATOM 498 CA ASP A 35 -1.955 -7.452 -0.868 1.00 0.00 C ATOM 499 C ASP A 35 -2.739 -6.151 -0.655 1.00 0.00 C ATOM 500 O ASP A 35 -2.783 -5.290 -1.534 1.00 0.00 O ATOM 501 CB ASP A 35 -2.900 -8.599 -1.256 1.00 0.00 C ATOM 502 CG ASP A 35 -3.594 -8.361 -2.592 1.00 0.00 C ATOM 503 OD1 ASP A 35 -3.006 -8.359 -3.672 1.00 0.00 O ATOM 504 OD2 ASP A 35 -4.940 -8.157 -2.442 1.00 0.00 O ATOM 0 H ASP A 35 -1.614 -7.412 1.215 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.243 -7.289 -1.677 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.335 -9.530 -1.305 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.652 -8.724 -0.477 1.00 0.00 H new ATOM 510 N PHE A 36 -3.373 -6.009 0.505 1.00 0.00 N ATOM 511 CA PHE A 36 -4.240 -4.846 0.754 1.00 0.00 C ATOM 512 C PHE A 36 -3.484 -3.512 0.800 1.00 0.00 C ATOM 513 O PHE A 36 -4.029 -2.478 0.413 1.00 0.00 O ATOM 514 CB PHE A 36 -5.012 -5.065 2.061 1.00 0.00 C ATOM 515 CG PHE A 36 -5.954 -6.252 1.960 1.00 0.00 C ATOM 516 CD1 PHE A 36 -7.177 -6.095 1.396 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.561 -7.479 2.387 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.996 -7.162 1.244 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.381 -8.546 2.235 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.597 -8.388 1.659 1.00 0.00 C ATOM 0 H PHE A 36 -3.310 -6.669 1.280 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.925 -4.771 -0.090 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.308 -5.226 2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.581 -4.167 2.303 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.498 -5.118 1.068 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.593 -7.605 2.849 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.968 -7.036 0.791 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.066 -9.522 2.573 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.248 -9.240 1.531 1.00 0.00 H new ATOM 530 N HIS A 37 -2.234 -3.512 1.255 1.00 0.00 N ATOM 531 CA HIS A 37 -1.455 -2.266 1.271 1.00 0.00 C ATOM 532 C HIS A 37 -1.198 -1.745 -0.151 1.00 0.00 C ATOM 533 O HIS A 37 -1.495 -0.591 -0.454 1.00 0.00 O ATOM 534 CB HIS A 37 -0.149 -2.513 2.039 1.00 0.00 C ATOM 535 CG HIS A 37 0.607 -1.227 2.305 1.00 0.00 C ATOM 536 ND1 HIS A 37 0.375 -0.408 3.401 1.00 0.00 N ATOM 537 CD2 HIS A 37 1.629 -0.713 1.494 1.00 0.00 C ATOM 538 CE1 HIS A 37 1.313 0.559 3.138 1.00 0.00 C ATOM 539 NE2 HIS A 37 2.108 0.467 2.027 1.00 0.00 N ATOM 0 H HIS A 37 -1.745 -4.334 1.610 1.00 0.00 H new ATOM 0 HA HIS A 37 -2.023 -1.487 1.779 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -0.373 -3.004 2.986 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.483 -3.194 1.469 1.00 0.00 H new ATOM 0 HD2 HIS A 37 1.989 -1.173 0.585 1.00 0.00 H new ATOM 0 HE1 HIS A 37 1.425 1.397 3.811 1.00 0.00 H new ATOM 0 HE2 HIS A 37 2.842 1.090 1.690 1.00 0.00 H new ATOM 547 N ARG A 38 -0.665 -2.585 -1.035 1.00 0.00 N ATOM 548 CA ARG A 38 -0.426 -2.151 -2.422 1.00 0.00 C ATOM 549 C ARG A 38 -1.732 -1.920 -3.203 1.00 0.00 C ATOM 550 O ARG A 38 -1.829 -0.979 -3.991 1.00 0.00 O ATOM 551 CB ARG A 38 0.455 -3.202 -3.107 1.00 0.00 C ATOM 552 CG ARG A 38 0.922 -2.752 -4.495 1.00 0.00 C ATOM 553 CD ARG A 38 1.820 -3.808 -5.138 1.00 0.00 C ATOM 554 NE ARG A 38 2.252 -3.348 -6.463 1.00 0.00 N ATOM 555 CZ ARG A 38 3.034 -4.105 -7.226 1.00 0.00 C ATOM 556 NH1 ARG A 38 3.454 -5.293 -6.827 1.00 0.00 N ATOM 557 NH2 ARG A 38 3.401 -3.658 -8.409 1.00 0.00 N ATOM 0 H ARG A 38 -0.394 -3.547 -0.831 1.00 0.00 H new ATOM 0 HA ARG A 38 0.081 -1.186 -2.407 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.324 -3.408 -2.482 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.100 -4.136 -3.198 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.057 -2.568 -5.132 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.464 -1.810 -4.413 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.688 -3.995 -4.506 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.282 -4.752 -5.227 1.00 0.00 H new ATOM 0 HE ARG A 38 1.948 -2.436 -6.803 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.179 -5.651 -5.912 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.054 -5.852 -7.434 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.085 -2.742 -8.729 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.001 -4.228 -9.006 1.00 0.00 H new ATOM 570 N CYS A 39 -2.740 -2.763 -2.987 1.00 0.00 N ATOM 571 CA CYS A 39 -4.041 -2.577 -3.648 1.00 0.00 C ATOM 572 C CYS A 39 -4.642 -1.190 -3.381 1.00 0.00 C ATOM 573 O CYS A 39 -5.004 -0.467 -4.309 1.00 0.00 O ATOM 574 CB CYS A 39 -4.974 -3.681 -3.141 1.00 0.00 C ATOM 575 SG CYS A 39 -6.610 -3.541 -3.883 1.00 0.00 S ATOM 0 H CYS A 39 -2.688 -3.573 -2.369 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.909 -2.641 -4.728 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.548 -4.657 -3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.057 -3.621 -2.056 1.00 0.00 H new ATOM 580 N CYS A 40 -4.749 -0.814 -2.112 1.00 0.00 N ATOM 581 CA CYS A 40 -5.365 0.474 -1.767 1.00 0.00 C ATOM 582 C CYS A 40 -4.429 1.672 -1.990 1.00 0.00 C ATOM 583 O CYS A 40 -4.880 2.760 -2.343 1.00 0.00 O ATOM 584 CB CYS A 40 -5.803 0.395 -0.306 1.00 0.00 C ATOM 585 SG CYS A 40 -6.648 -1.169 -0.025 1.00 0.00 S ATOM 0 H CYS A 40 -4.427 -1.365 -1.316 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.215 0.645 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.937 0.477 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.465 1.228 -0.067 1.00 0.00 H new ATOM 590 N GLU A 41 -3.127 1.498 -1.783 1.00 0.00 N ATOM 591 CA GLU A 41 -2.185 2.621 -1.926 1.00 0.00 C ATOM 592 C GLU A 41 -2.127 3.220 -3.342 1.00 0.00 C ATOM 593 O GLU A 41 -1.748 4.380 -3.498 1.00 0.00 O ATOM 594 CB GLU A 41 -0.799 2.130 -1.482 1.00 0.00 C ATOM 595 CG GLU A 41 0.258 3.241 -1.474 1.00 0.00 C ATOM 596 CD GLU A 41 1.611 2.739 -0.988 1.00 0.00 C ATOM 597 OE1 GLU A 41 1.992 1.575 -1.104 1.00 0.00 O ATOM 598 OE2 GLU A 41 2.350 3.741 -0.418 1.00 0.00 O ATOM 0 H GLU A 41 -2.699 0.610 -1.520 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.539 3.437 -1.297 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.875 1.701 -0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.473 1.331 -2.148 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.363 3.649 -2.479 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.078 4.056 -0.833 1.00 0.00 H new ATOM 606 N GLU A 42 -2.398 2.432 -4.379 1.00 0.00 N ATOM 607 CA GLU A 42 -2.533 3.031 -5.718 1.00 0.00 C ATOM 608 C GLU A 42 -3.996 3.323 -6.088 1.00 0.00 C ATOM 609 O GLU A 42 -4.269 4.321 -6.755 1.00 0.00 O ATOM 610 CB GLU A 42 -1.815 2.154 -6.751 1.00 0.00 C ATOM 611 CG GLU A 42 -1.689 2.823 -8.125 1.00 0.00 C ATOM 612 CD GLU A 42 -0.816 4.072 -8.079 1.00 0.00 C ATOM 613 OE1 GLU A 42 -1.268 5.216 -8.082 1.00 0.00 O ATOM 614 OE2 GLU A 42 0.518 3.764 -8.033 1.00 0.00 O ATOM 0 H GLU A 42 -2.525 1.421 -4.333 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.048 4.007 -5.711 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.820 1.908 -6.381 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.356 1.214 -6.860 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.267 2.113 -8.836 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.681 3.088 -8.490 1.00 0.00 H new ATOM 622 N GLN A 43 -4.947 2.489 -5.674 1.00 0.00 N ATOM 623 CA GLN A 43 -6.354 2.769 -5.996 1.00 0.00 C ATOM 624 C GLN A 43 -6.882 3.912 -5.112 1.00 0.00 C ATOM 625 O GLN A 43 -6.934 5.055 -5.563 1.00 0.00 O ATOM 626 CB GLN A 43 -7.158 1.465 -5.868 1.00 0.00 C ATOM 627 CG GLN A 43 -8.624 1.611 -6.297 1.00 0.00 C ATOM 628 CD GLN A 43 -8.771 1.954 -7.776 1.00 0.00 C ATOM 629 OE1 GLN A 43 -8.899 3.114 -8.161 1.00 0.00 O ATOM 630 NE2 GLN A 43 -8.757 0.945 -8.628 1.00 0.00 N ATOM 0 H GLN A 43 -4.784 1.640 -5.133 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.460 3.116 -7.024 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -6.684 0.693 -6.475 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.122 1.124 -4.833 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.154 0.681 -6.089 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.098 2.389 -5.699 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.650 -0.010 -8.286 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.854 1.121 -9.628 1.00 0.00 H new ATOM 639 N CYS A 44 -7.217 3.599 -3.858 1.00 0.00 N ATOM 640 CA CYS A 44 -7.863 4.555 -2.933 1.00 0.00 C ATOM 641 C CYS A 44 -7.756 6.051 -3.275 1.00 0.00 C ATOM 642 O CYS A 44 -8.743 6.680 -3.656 1.00 0.00 O ATOM 643 CB CYS A 44 -7.268 4.283 -1.547 1.00 0.00 C ATOM 644 SG CYS A 44 -8.170 5.196 -0.289 1.00 0.00 S ATOM 0 H CYS A 44 -7.052 2.680 -3.449 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.936 4.377 -3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.308 3.216 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.217 4.572 -1.532 1.00 0.00 H new