USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 235 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 34 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 36 GLN : amide:sc= -0.0546 X(o=-0.055,f=-0.38) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.917 USER MOD Set 2.2: A 28 GLN : amide:sc= 0.899 K(o=1.8,f=-1.2!) USER MOD Set 3.1: A 4 GLN : amide:sc= 0.349 K(o=0.34,f=-0.67) USER MOD Set 3.2: A 15 TYR OH : rot 180:sc=-0.00611 USER MOD Single : A 3 THR OG1 : rot 32:sc= 0.32 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.369 USER MOD Single : A 6 HIS :FLIP no HD1:sc= -1.56 F(o=-2.1,f=-1.6) USER MOD Single : A 9 GLN : amide:sc= 0.382 K(o=0.38,f=-0.71) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0.517 (180deg=0.481) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.000729 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -1:sc= 0.567 USER MOD Single : A 29 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.357 K(o=-0.36,f=-1.5) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -117:sc= 0.156 USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -6.756 8.956 -2.094 1.00 0.00 N ATOM 15 CA CYS A 2 -5.942 9.617 -1.077 1.00 0.00 C ATOM 16 C CYS A 2 -4.433 9.526 -1.380 1.00 0.00 C ATOM 17 O CYS A 2 -3.980 8.617 -2.077 1.00 0.00 O ATOM 18 CB CYS A 2 -6.281 9.052 0.326 1.00 0.00 C ATOM 19 SG CYS A 2 -5.310 7.649 0.989 1.00 0.00 S ATOM 0 HA CYS A 2 -6.188 10.679 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.197 9.873 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.328 8.748 0.312 1.00 0.00 H new ATOM 24 N THR A 3 -3.651 10.448 -0.801 1.00 0.00 N ATOM 25 CA THR A 3 -2.208 10.312 -0.635 1.00 0.00 C ATOM 26 C THR A 3 -2.001 9.444 0.610 1.00 0.00 C ATOM 27 O THR A 3 -2.166 9.907 1.739 1.00 0.00 O ATOM 28 CB THR A 3 -1.515 11.684 -0.526 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.085 12.485 0.492 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.562 12.441 -1.861 1.00 0.00 C ATOM 0 H THR A 3 -4.017 11.325 -0.430 1.00 0.00 H new ATOM 0 HA THR A 3 -1.751 9.841 -1.505 1.00 0.00 H new ATOM 0 HB THR A 3 -0.475 11.485 -0.266 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.402 11.911 1.221 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.065 13.405 -1.751 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.055 11.857 -2.629 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.600 12.600 -2.153 1.00 0.00 H new ATOM 38 N GLN A 4 -1.712 8.159 0.382 1.00 0.00 N ATOM 39 CA GLN A 4 -1.766 7.106 1.382 1.00 0.00 C ATOM 40 C GLN A 4 -0.556 7.236 2.319 1.00 0.00 C ATOM 41 O GLN A 4 0.566 7.321 1.823 1.00 0.00 O ATOM 42 CB GLN A 4 -1.791 5.732 0.682 1.00 0.00 C ATOM 43 CG GLN A 4 -2.511 4.708 1.556 1.00 0.00 C ATOM 44 CD GLN A 4 -2.474 3.293 0.981 1.00 0.00 C ATOM 45 OE1 GLN A 4 -1.583 2.927 0.219 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.474 2.496 1.343 1.00 0.00 N ATOM 0 H GLN A 4 -1.425 7.820 -0.536 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.673 7.198 1.979 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.293 5.816 -0.282 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.773 5.399 0.483 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.057 4.702 2.547 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.549 5.014 1.683 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.195 2.838 1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.521 1.542 0.986 1.00 0.00 H new ATOM 55 N THR A 5 -0.743 7.254 3.651 1.00 0.00 N ATOM 56 CA THR A 5 0.365 7.392 4.594 1.00 0.00 C ATOM 57 C THR A 5 1.334 6.211 4.525 1.00 0.00 C ATOM 58 O THR A 5 1.119 5.206 3.845 1.00 0.00 O ATOM 59 CB THR A 5 -0.149 7.628 6.032 1.00 0.00 C ATOM 60 OG1 THR A 5 0.883 7.834 6.979 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.086 6.523 6.546 1.00 0.00 C ATOM 0 H THR A 5 -1.659 7.174 4.093 1.00 0.00 H new ATOM 0 HA THR A 5 0.930 8.275 4.297 1.00 0.00 H new ATOM 0 HB THR A 5 -0.723 8.550 5.940 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.490 7.978 7.865 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.405 6.759 7.561 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.960 6.456 5.898 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.559 5.569 6.544 1.00 0.00 H new ATOM 69 N HIS A 6 2.407 6.376 5.296 1.00 0.00 N ATOM 70 CA HIS A 6 3.396 5.345 5.572 1.00 0.00 C ATOM 71 C HIS A 6 2.710 4.218 6.344 1.00 0.00 C ATOM 72 O HIS A 6 1.999 4.477 7.315 1.00 0.00 O ATOM 73 CB HIS A 6 4.592 5.957 6.322 1.00 0.00 C ATOM 74 CG HIS A 6 5.712 5.006 6.708 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.022 3.713 6.347 1.00 0.00 N flip ATOM 76 CD2 HIS A 6 6.740 5.389 7.557 1.00 0.00 C flip ATOM 77 CE1 HIS A 6 7.196 3.289 6.958 1.00 0.00 C flip ATOM 78 NE2 HIS A 6 7.582 4.346 7.671 1.00 0.00 N flip ATOM 0 H HIS A 6 2.615 7.261 5.759 1.00 0.00 H new ATOM 0 HA HIS A 6 3.799 4.922 4.652 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.015 6.747 5.702 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.219 6.430 7.230 1.00 0.00 H new ATOM 0 HD2 HIS A 6 6.845 6.350 8.039 1.00 0.00 H new ATOM 0 HE1 HIS A 6 7.682 2.328 6.874 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.426 4.363 8.243 1.00 0.00 H new ATOM 86 N TRP A 7 2.877 2.989 5.838 1.00 0.00 N ATOM 87 CA TRP A 7 2.117 1.796 6.234 1.00 0.00 C ATOM 88 C TRP A 7 0.645 1.977 5.814 1.00 0.00 C ATOM 89 O TRP A 7 -0.119 2.652 6.505 1.00 0.00 O ATOM 90 CB TRP A 7 2.252 1.444 7.733 1.00 0.00 C ATOM 91 CG TRP A 7 3.613 1.080 8.266 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.174 -0.153 8.291 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.539 1.934 8.993 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.370 -0.121 8.985 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.649 1.152 9.436 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.529 3.297 9.347 1.00 0.00 C ATOM 97 CZ2 TRP A 7 6.704 1.708 10.187 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.553 3.861 10.140 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.646 3.069 10.551 1.00 0.00 C ATOM 0 H TRP A 7 3.570 2.791 5.116 1.00 0.00 H new ATOM 0 HA TRP A 7 2.544 0.940 5.712 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.888 2.296 8.308 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.581 0.610 7.939 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.748 -1.034 7.835 1.00 0.00 H new ATOM 0 HE1 TRP A 7 5.967 -0.933 9.143 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.720 3.925 9.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.546 1.099 10.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.499 4.899 10.432 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.437 3.505 11.143 1.00 0.00 H new ATOM 110 N GLY A 8 0.257 1.398 4.669 1.00 0.00 N ATOM 111 CA GLY A 8 -1.040 1.588 4.033 1.00 0.00 C ATOM 112 C GLY A 8 -1.153 0.596 2.882 1.00 0.00 C ATOM 113 O GLY A 8 -0.376 0.678 1.930 1.00 0.00 O ATOM 0 H GLY A 8 0.863 0.764 4.148 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.843 1.429 4.752 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.138 2.610 3.666 1.00 0.00 H new ATOM 117 N GLN A 9 -2.107 -0.342 2.982 1.00 0.00 N ATOM 118 CA GLN A 9 -2.323 -1.396 2.000 1.00 0.00 C ATOM 119 C GLN A 9 -2.701 -0.771 0.655 1.00 0.00 C ATOM 120 O GLN A 9 -3.817 -0.291 0.478 1.00 0.00 O ATOM 121 CB GLN A 9 -3.390 -2.381 2.492 1.00 0.00 C ATOM 122 CG GLN A 9 -3.439 -3.604 1.562 1.00 0.00 C ATOM 123 CD GLN A 9 -4.494 -4.633 1.987 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.252 -4.413 2.930 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.547 -5.776 1.299 1.00 0.00 N ATOM 0 H GLN A 9 -2.758 -0.383 3.766 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.402 -1.963 1.865 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.165 -2.696 3.511 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.364 -1.893 2.518 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.650 -3.273 0.545 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.459 -4.081 1.545 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.906 -5.933 0.521 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.228 -6.492 1.551 1.00 0.00 H new ATOM 134 N CYS A 10 -1.741 -0.763 -0.272 1.00 0.00 N ATOM 135 CA CYS A 10 -1.803 -0.078 -1.558 1.00 0.00 C ATOM 136 C CYS A 10 -2.362 -1.011 -2.640 1.00 0.00 C ATOM 137 O CYS A 10 -3.191 -0.587 -3.444 1.00 0.00 O ATOM 138 CB CYS A 10 -0.402 0.458 -1.925 1.00 0.00 C ATOM 139 SG CYS A 10 1.003 -0.695 -1.779 1.00 0.00 S ATOM 0 H CYS A 10 -0.859 -1.258 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.483 0.771 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.438 0.817 -2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.196 1.322 -1.293 1.00 0.00 H new ATOM 144 N GLY A 11 -1.909 -2.274 -2.645 1.00 0.00 N ATOM 145 CA GLY A 11 -2.327 -3.331 -3.559 1.00 0.00 C ATOM 146 C GLY A 11 -2.925 -4.508 -2.781 1.00 0.00 C ATOM 147 O GLY A 11 -2.463 -4.844 -1.689 1.00 0.00 O ATOM 0 H GLY A 11 -1.208 -2.594 -1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.063 -2.941 -4.263 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.474 -3.671 -4.146 1.00 0.00 H new ATOM 151 N GLY A 12 -3.958 -5.134 -3.362 1.00 0.00 N ATOM 152 CA GLY A 12 -4.656 -6.277 -2.795 1.00 0.00 C ATOM 153 C GLY A 12 -5.992 -6.537 -3.491 1.00 0.00 C ATOM 154 O GLY A 12 -6.716 -5.595 -3.816 1.00 0.00 O ATOM 0 H GLY A 12 -4.335 -4.845 -4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.026 -7.163 -2.877 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.828 -6.106 -1.732 1.00 0.00 H new ATOM 158 N ILE A 13 -6.329 -7.823 -3.683 1.00 0.00 N ATOM 159 CA ILE A 13 -7.589 -8.286 -4.256 1.00 0.00 C ATOM 160 C ILE A 13 -8.626 -8.355 -3.119 1.00 0.00 C ATOM 161 O ILE A 13 -9.066 -9.433 -2.719 1.00 0.00 O ATOM 162 CB ILE A 13 -7.388 -9.619 -5.022 1.00 0.00 C ATOM 163 CG1 ILE A 13 -6.246 -9.500 -6.058 1.00 0.00 C ATOM 164 CG2 ILE A 13 -8.686 -10.042 -5.741 1.00 0.00 C ATOM 165 CD1 ILE A 13 -5.868 -10.838 -6.708 1.00 0.00 C ATOM 0 H ILE A 13 -5.705 -8.590 -3.432 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.966 -7.593 -5.008 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.122 -10.378 -4.287 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.544 -8.798 -6.837 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.366 -9.080 -5.571 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.519 -10.980 -6.271 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.481 -10.176 -5.008 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.976 -9.269 -6.453 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.061 -10.680 -7.424 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.539 -11.536 -5.938 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.735 -11.250 -7.224 1.00 0.00 H new ATOM 177 N GLY A 14 -8.971 -7.181 -2.570 1.00 0.00 N ATOM 178 CA GLY A 14 -9.838 -7.068 -1.370 1.00 0.00 C ATOM 179 C GLY A 14 -10.028 -5.581 -1.058 1.00 0.00 C ATOM 180 O GLY A 14 -11.139 -5.061 -1.160 1.00 0.00 O ATOM 0 H GLY A 14 -8.662 -6.281 -2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.801 -7.545 -1.550 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.383 -7.580 -0.522 1.00 0.00 H new ATOM 184 N TYR A 15 -8.924 -4.900 -0.708 1.00 0.00 N ATOM 185 CA TYR A 15 -8.847 -3.455 -0.518 1.00 0.00 C ATOM 186 C TYR A 15 -9.045 -2.753 -1.869 1.00 0.00 C ATOM 187 O TYR A 15 -8.440 -3.145 -2.868 1.00 0.00 O ATOM 188 CB TYR A 15 -7.484 -3.111 0.109 1.00 0.00 C ATOM 189 CG TYR A 15 -7.216 -1.635 0.382 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.762 -0.792 -0.659 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.315 -1.121 1.697 1.00 0.00 C ATOM 192 CE1 TYR A 15 -6.463 0.561 -0.398 1.00 0.00 C ATOM 193 CE2 TYR A 15 -7.001 0.230 1.960 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.620 1.084 0.902 1.00 0.00 C ATOM 195 OH TYR A 15 -6.394 2.411 1.131 1.00 0.00 O ATOM 0 H TYR A 15 -8.031 -5.365 -0.545 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.632 -3.110 0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.394 -3.654 1.050 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.701 -3.484 -0.551 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -6.644 -1.186 -1.658 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.632 -1.766 2.503 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.113 1.199 -1.196 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -7.052 0.610 2.970 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.547 2.610 2.078 1.00 0.00 H new ATOM 205 N SER A 16 -9.898 -1.720 -1.887 1.00 0.00 N ATOM 206 CA SER A 16 -10.260 -0.949 -3.068 1.00 0.00 C ATOM 207 C SER A 16 -10.209 0.539 -2.705 1.00 0.00 C ATOM 208 O SER A 16 -11.238 1.155 -2.425 1.00 0.00 O ATOM 209 CB SER A 16 -11.642 -1.393 -3.582 1.00 0.00 C ATOM 210 OG SER A 16 -11.623 -2.750 -3.977 1.00 0.00 O ATOM 0 H SER A 16 -10.369 -1.392 -1.044 1.00 0.00 H new ATOM 0 HA SER A 16 -9.558 -1.124 -3.883 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.388 -1.248 -2.801 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.938 -0.769 -4.425 1.00 0.00 H new ATOM 0 HG SER A 16 -12.512 -3.010 -4.298 1.00 0.00 H new ATOM 216 N GLY A 17 -8.994 1.107 -2.701 1.00 0.00 N ATOM 217 CA GLY A 17 -8.739 2.500 -2.364 1.00 0.00 C ATOM 218 C GLY A 17 -7.337 2.941 -2.797 1.00 0.00 C ATOM 219 O GLY A 17 -6.730 2.342 -3.686 1.00 0.00 O ATOM 0 H GLY A 17 -8.147 0.591 -2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.484 3.133 -2.845 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.848 2.640 -1.289 1.00 0.00 H new ATOM 223 N CYS A 18 -6.833 4.000 -2.148 1.00 0.00 N ATOM 224 CA CYS A 18 -5.567 4.666 -2.409 1.00 0.00 C ATOM 225 C CYS A 18 -4.356 3.730 -2.465 1.00 0.00 C ATOM 226 O CYS A 18 -4.109 2.979 -1.524 1.00 0.00 O ATOM 227 CB CYS A 18 -5.387 5.878 -1.468 1.00 0.00 C ATOM 228 SG CYS A 18 -6.053 5.900 0.219 1.00 0.00 S ATOM 0 H CYS A 18 -7.339 4.436 -1.377 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.617 5.051 -3.427 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.314 6.052 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.811 6.740 -1.983 1.00 0.00 H new ATOM 233 N LYS A 19 -3.610 3.796 -3.582 1.00 0.00 N ATOM 234 CA LYS A 19 -2.352 3.089 -3.806 1.00 0.00 C ATOM 235 C LYS A 19 -1.163 4.003 -3.466 1.00 0.00 C ATOM 236 O LYS A 19 -0.199 3.551 -2.850 1.00 0.00 O ATOM 237 CB LYS A 19 -2.237 2.601 -5.264 1.00 0.00 C ATOM 238 CG LYS A 19 -3.445 1.822 -5.809 1.00 0.00 C ATOM 239 CD LYS A 19 -3.980 2.547 -7.056 1.00 0.00 C ATOM 240 CE LYS A 19 -4.680 3.895 -6.816 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.928 3.757 -6.050 1.00 0.00 N ATOM 0 H LYS A 19 -3.884 4.368 -4.381 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.336 2.217 -3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.069 3.467 -5.904 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.354 1.968 -5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.154 0.802 -6.061 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.224 1.753 -5.049 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.147 2.712 -7.739 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.681 1.883 -7.562 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.003 4.562 -6.282 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.897 4.363 -7.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.288 4.700 -5.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.636 3.258 -6.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.744 3.215 -5.182 1.00 0.00 H new ATOM 255 N THR A 20 -1.230 5.270 -3.911 1.00 0.00 N ATOM 256 CA THR A 20 -0.150 6.254 -3.925 1.00 0.00 C ATOM 257 C THR A 20 0.380 6.534 -2.511 1.00 0.00 C ATOM 258 O THR A 20 -0.154 7.379 -1.800 1.00 0.00 O ATOM 259 CB THR A 20 -0.640 7.543 -4.626 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.107 7.246 -5.930 1.00 0.00 O ATOM 261 CG2 THR A 20 0.468 8.602 -4.742 1.00 0.00 C ATOM 0 H THR A 20 -2.096 5.651 -4.293 1.00 0.00 H new ATOM 0 HA THR A 20 0.690 5.850 -4.489 1.00 0.00 H new ATOM 0 HB THR A 20 -1.444 7.945 -4.009 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.416 8.069 -6.362 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.074 9.487 -5.241 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.819 8.872 -3.746 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.298 8.198 -5.321 1.00 0.00 H new ATOM 269 N CYS A 21 1.464 5.844 -2.133 1.00 0.00 N ATOM 270 CA CYS A 21 2.218 6.022 -0.892 1.00 0.00 C ATOM 271 C CYS A 21 2.808 7.442 -0.813 1.00 0.00 C ATOM 272 O CYS A 21 3.171 8.016 -1.841 1.00 0.00 O ATOM 273 CB CYS A 21 3.307 4.947 -0.872 1.00 0.00 C ATOM 274 SG CYS A 21 2.676 3.251 -1.002 1.00 0.00 S ATOM 0 H CYS A 21 1.857 5.107 -2.719 1.00 0.00 H new ATOM 0 HA CYS A 21 1.573 5.913 -0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.998 5.130 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.878 5.041 0.052 1.00 0.00 H new ATOM 279 N THR A 22 2.886 8.020 0.398 1.00 0.00 N ATOM 280 CA THR A 22 3.289 9.413 0.607 1.00 0.00 C ATOM 281 C THR A 22 4.803 9.588 0.391 1.00 0.00 C ATOM 282 O THR A 22 5.531 8.623 0.154 1.00 0.00 O ATOM 283 CB THR A 22 2.811 9.896 1.995 1.00 0.00 C ATOM 284 OG1 THR A 22 2.967 11.298 2.113 1.00 0.00 O ATOM 285 CG2 THR A 22 3.535 9.207 3.160 1.00 0.00 C ATOM 0 H THR A 22 2.668 7.526 1.263 1.00 0.00 H new ATOM 0 HA THR A 22 2.806 10.047 -0.137 1.00 0.00 H new ATOM 0 HB THR A 22 1.757 9.625 2.061 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.658 11.588 2.997 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.152 9.592 4.105 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.364 8.132 3.110 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.604 9.407 3.093 1.00 0.00 H new ATOM 293 N SER A 23 5.275 10.837 0.472 1.00 0.00 N ATOM 294 CA SER A 23 6.685 11.199 0.345 1.00 0.00 C ATOM 295 C SER A 23 7.524 10.472 1.410 1.00 0.00 C ATOM 296 O SER A 23 7.298 10.659 2.606 1.00 0.00 O ATOM 297 CB SER A 23 6.836 12.726 0.445 1.00 0.00 C ATOM 298 OG SER A 23 8.183 13.110 0.253 1.00 0.00 O ATOM 0 H SER A 23 4.669 11.642 0.632 1.00 0.00 H new ATOM 0 HA SER A 23 7.056 10.884 -0.630 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.205 13.208 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.491 13.067 1.421 1.00 0.00 H new ATOM 0 HG SER A 23 8.258 14.085 0.319 1.00 0.00 H new ATOM 304 N GLY A 24 8.469 9.629 0.963 1.00 0.00 N ATOM 305 CA GLY A 24 9.304 8.771 1.801 1.00 0.00 C ATOM 306 C GLY A 24 8.941 7.279 1.717 1.00 0.00 C ATOM 307 O GLY A 24 9.730 6.447 2.163 1.00 0.00 O ATOM 0 H GLY A 24 8.676 9.527 -0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.347 8.899 1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.220 9.098 2.837 1.00 0.00 H new ATOM 311 N THR A 25 7.764 6.938 1.166 1.00 0.00 N ATOM 312 CA THR A 25 7.240 5.576 1.040 1.00 0.00 C ATOM 313 C THR A 25 6.824 5.286 -0.407 1.00 0.00 C ATOM 314 O THR A 25 6.268 6.149 -1.087 1.00 0.00 O ATOM 315 CB THR A 25 6.078 5.346 2.014 1.00 0.00 C ATOM 316 OG1 THR A 25 5.061 6.318 1.874 1.00 0.00 O ATOM 317 CG2 THR A 25 6.605 5.361 3.450 1.00 0.00 C ATOM 0 H THR A 25 7.128 7.637 0.781 1.00 0.00 H new ATOM 0 HA THR A 25 8.034 4.877 1.303 1.00 0.00 H new ATOM 0 HB THR A 25 5.640 4.376 1.780 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.320 6.966 1.186 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.779 5.198 4.142 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.345 4.570 3.574 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.067 6.326 3.658 1.00 0.00 H new ATOM 325 N THR A 26 7.093 4.053 -0.859 1.00 0.00 N ATOM 326 CA THR A 26 6.608 3.467 -2.108 1.00 0.00 C ATOM 327 C THR A 26 5.940 2.109 -1.827 1.00 0.00 C ATOM 328 O THR A 26 6.181 1.484 -0.792 1.00 0.00 O ATOM 329 CB THR A 26 7.730 3.400 -3.166 1.00 0.00 C ATOM 330 OG1 THR A 26 8.903 2.801 -2.667 1.00 0.00 O ATOM 331 CG2 THR A 26 8.102 4.798 -3.674 1.00 0.00 C ATOM 0 H THR A 26 7.684 3.409 -0.334 1.00 0.00 H new ATOM 0 HA THR A 26 5.842 4.111 -2.539 1.00 0.00 H new ATOM 0 HB THR A 26 7.330 2.793 -3.978 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.584 2.779 -3.371 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.895 4.716 -4.418 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.227 5.265 -4.126 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.449 5.408 -2.840 1.00 0.00 H new ATOM 339 N CYS A 27 5.065 1.678 -2.749 1.00 0.00 N ATOM 340 CA CYS A 27 4.191 0.515 -2.607 1.00 0.00 C ATOM 341 C CYS A 27 5.001 -0.782 -2.755 1.00 0.00 C ATOM 342 O CYS A 27 5.228 -1.257 -3.867 1.00 0.00 O ATOM 343 CB CYS A 27 3.031 0.631 -3.616 1.00 0.00 C ATOM 344 SG CYS A 27 1.851 -0.750 -3.632 1.00 0.00 S ATOM 0 H CYS A 27 4.946 2.151 -3.645 1.00 0.00 H new ATOM 0 HA CYS A 27 3.752 0.484 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.483 1.549 -3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.454 0.734 -4.615 1.00 0.00 H new ATOM 349 N GLN A 28 5.437 -1.338 -1.614 1.00 0.00 N ATOM 350 CA GLN A 28 6.265 -2.537 -1.494 1.00 0.00 C ATOM 351 C GLN A 28 5.386 -3.786 -1.363 1.00 0.00 C ATOM 352 O GLN A 28 4.428 -3.805 -0.592 1.00 0.00 O ATOM 353 CB GLN A 28 7.214 -2.388 -0.283 1.00 0.00 C ATOM 354 CG GLN A 28 8.603 -1.825 -0.638 1.00 0.00 C ATOM 355 CD GLN A 28 8.611 -0.542 -1.484 1.00 0.00 C ATOM 356 OE1 GLN A 28 8.154 -0.537 -2.625 1.00 0.00 O ATOM 357 NE2 GLN A 28 9.172 0.556 -0.970 1.00 0.00 N ATOM 0 H GLN A 28 5.206 -0.938 -0.705 1.00 0.00 H new ATOM 0 HA GLN A 28 6.867 -2.653 -2.395 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.746 -1.734 0.453 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.339 -3.362 0.189 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.142 -1.629 0.289 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.159 -2.594 -1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.548 0.541 -0.022 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.224 1.410 -1.526 1.00 0.00 H new ATOM 366 N TYR A 29 5.745 -4.835 -2.114 1.00 0.00 N ATOM 367 CA TYR A 29 5.083 -6.134 -2.135 1.00 0.00 C ATOM 368 C TYR A 29 5.588 -7.000 -0.974 1.00 0.00 C ATOM 369 O TYR A 29 6.797 -7.110 -0.768 1.00 0.00 O ATOM 370 CB TYR A 29 5.356 -6.806 -3.492 1.00 0.00 C ATOM 371 CG TYR A 29 4.694 -8.163 -3.684 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.333 -9.337 -3.222 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.460 -8.263 -4.366 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.745 -10.599 -3.440 1.00 0.00 C ATOM 375 CE2 TYR A 29 2.888 -9.528 -4.613 1.00 0.00 C ATOM 376 CZ TYR A 29 3.528 -10.697 -4.149 1.00 0.00 C ATOM 377 OH TYR A 29 2.976 -11.922 -4.391 1.00 0.00 O ATOM 0 H TYR A 29 6.541 -4.794 -2.750 1.00 0.00 H new ATOM 0 HA TYR A 29 4.007 -6.010 -2.011 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.018 -6.139 -4.285 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.433 -6.924 -3.612 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.276 -9.266 -2.700 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.954 -7.369 -4.699 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.225 -11.491 -3.065 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.959 -9.602 -5.158 1.00 0.00 H new ATOM 0 HH TYR A 29 3.220 -12.539 -3.670 1.00 0.00 H new ATOM 387 N SER A 30 4.658 -7.646 -0.254 1.00 0.00 N ATOM 388 CA SER A 30 4.939 -8.689 0.729 1.00 0.00 C ATOM 389 C SER A 30 4.250 -9.976 0.258 1.00 0.00 C ATOM 390 O SER A 30 4.921 -10.891 -0.221 1.00 0.00 O ATOM 391 CB SER A 30 4.496 -8.243 2.134 1.00 0.00 C ATOM 392 OG SER A 30 5.220 -7.102 2.546 1.00 0.00 O ATOM 0 H SER A 30 3.662 -7.447 -0.347 1.00 0.00 H new ATOM 0 HA SER A 30 6.010 -8.879 0.807 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.429 -8.021 2.131 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.651 -9.055 2.845 1.00 0.00 H new ATOM 0 HG SER A 30 4.924 -6.832 3.440 1.00 0.00 H new ATOM 398 N ASN A 31 2.915 -10.032 0.377 1.00 0.00 N ATOM 399 CA ASN A 31 2.052 -11.084 -0.158 1.00 0.00 C ATOM 400 C ASN A 31 1.338 -10.601 -1.431 1.00 0.00 C ATOM 401 O ASN A 31 1.294 -9.406 -1.729 1.00 0.00 O ATOM 402 CB ASN A 31 1.059 -11.522 0.939 1.00 0.00 C ATOM 403 CG ASN A 31 0.199 -12.735 0.557 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.687 -13.682 -0.059 1.00 0.00 O ATOM 405 ND2 ASN A 31 -1.087 -12.714 0.916 1.00 0.00 N ATOM 0 H ASN A 31 2.389 -9.311 0.871 1.00 0.00 H new ATOM 0 HA ASN A 31 2.649 -11.949 -0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.616 -11.756 1.846 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.403 -10.685 1.175 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.695 -13.498 0.680 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.461 -11.914 1.426 1.00 0.00 H new ATOM 412 N ASP A 32 0.746 -11.559 -2.159 1.00 0.00 N ATOM 413 CA ASP A 32 -0.162 -11.356 -3.285 1.00 0.00 C ATOM 414 C ASP A 32 -1.284 -10.374 -2.918 1.00 0.00 C ATOM 415 O ASP A 32 -1.490 -9.380 -3.615 1.00 0.00 O ATOM 416 CB ASP A 32 -0.744 -12.715 -3.711 1.00 0.00 C ATOM 417 CG ASP A 32 0.332 -13.675 -4.222 1.00 0.00 C ATOM 418 OD1 ASP A 32 0.859 -14.466 -3.442 1.00 0.00 O ATOM 419 OD2 ASP A 32 0.643 -13.577 -5.547 1.00 0.00 O ATOM 0 H ASP A 32 0.900 -12.548 -1.963 1.00 0.00 H new ATOM 0 HA ASP A 32 0.391 -10.921 -4.117 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.259 -13.168 -2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.489 -12.560 -4.491 1.00 0.00 H new ATOM 425 N TYR A 33 -1.994 -10.657 -1.817 1.00 0.00 N ATOM 426 CA TYR A 33 -3.098 -9.853 -1.306 1.00 0.00 C ATOM 427 C TYR A 33 -2.618 -8.617 -0.529 1.00 0.00 C ATOM 428 O TYR A 33 -3.342 -7.626 -0.504 1.00 0.00 O ATOM 429 CB TYR A 33 -4.034 -10.723 -0.447 1.00 0.00 C ATOM 430 CG TYR A 33 -4.752 -11.820 -1.221 1.00 0.00 C ATOM 431 CD1 TYR A 33 -4.123 -13.068 -1.436 1.00 0.00 C ATOM 432 CD2 TYR A 33 -6.029 -11.576 -1.776 1.00 0.00 C ATOM 433 CE1 TYR A 33 -4.768 -14.065 -2.198 1.00 0.00 C ATOM 434 CE2 TYR A 33 -6.681 -12.580 -2.523 1.00 0.00 C ATOM 435 CZ TYR A 33 -6.048 -13.823 -2.742 1.00 0.00 C ATOM 436 OH TYR A 33 -6.677 -14.786 -3.478 1.00 0.00 O ATOM 0 H TYR A 33 -1.805 -11.479 -1.244 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.654 -9.477 -2.165 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.453 -11.180 0.354 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.778 -10.081 0.025 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.146 -13.259 -1.016 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.507 -10.619 -1.628 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.282 -15.015 -2.365 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -7.666 -12.397 -2.928 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.550 -14.453 -3.775 1.00 0.00 H new ATOM 446 N TYR A 34 -1.447 -8.662 0.129 1.00 0.00 N ATOM 447 CA TYR A 34 -0.953 -7.581 0.984 1.00 0.00 C ATOM 448 C TYR A 34 0.289 -6.918 0.372 1.00 0.00 C ATOM 449 O TYR A 34 1.412 -7.348 0.634 1.00 0.00 O ATOM 450 CB TYR A 34 -0.712 -8.117 2.412 1.00 0.00 C ATOM 451 CG TYR A 34 -0.509 -7.031 3.457 1.00 0.00 C ATOM 452 CD1 TYR A 34 -1.611 -6.250 3.876 1.00 0.00 C ATOM 453 CD2 TYR A 34 0.755 -6.837 4.060 1.00 0.00 C ATOM 454 CE1 TYR A 34 -1.460 -5.306 4.912 1.00 0.00 C ATOM 455 CE2 TYR A 34 0.902 -5.906 5.109 1.00 0.00 C ATOM 456 CZ TYR A 34 -0.211 -5.157 5.552 1.00 0.00 C ATOM 457 OH TYR A 34 -0.089 -4.299 6.606 1.00 0.00 O ATOM 0 H TYR A 34 -0.814 -9.460 0.078 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.707 -6.796 1.053 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.561 -8.734 2.705 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.164 -8.765 2.402 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.572 -6.377 3.400 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.609 -7.402 3.717 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -2.299 -4.698 5.216 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.866 -5.765 5.574 1.00 0.00 H new ATOM 0 HH TYR A 34 0.834 -4.313 6.934 1.00 0.00 H new ATOM 467 N SER A 35 0.077 -5.840 -0.402 1.00 0.00 N ATOM 468 CA SER A 35 1.108 -4.858 -0.767 1.00 0.00 C ATOM 469 C SER A 35 0.915 -3.625 0.118 1.00 0.00 C ATOM 470 O SER A 35 -0.209 -3.138 0.208 1.00 0.00 O ATOM 471 CB SER A 35 1.003 -4.461 -2.253 1.00 0.00 C ATOM 472 OG SER A 35 2.278 -4.180 -2.791 1.00 0.00 O ATOM 0 H SER A 35 -0.837 -5.624 -0.799 1.00 0.00 H new ATOM 0 HA SER A 35 2.096 -5.294 -0.616 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.536 -5.268 -2.817 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.360 -3.587 -2.355 1.00 0.00 H new ATOM 0 HG SER A 35 2.313 -3.243 -3.077 1.00 0.00 H new ATOM 478 N GLN A 36 1.984 -3.126 0.759 1.00 0.00 N ATOM 479 CA GLN A 36 1.938 -2.042 1.743 1.00 0.00 C ATOM 480 C GLN A 36 2.984 -0.954 1.448 1.00 0.00 C ATOM 481 O GLN A 36 4.069 -1.241 0.942 1.00 0.00 O ATOM 482 CB GLN A 36 2.124 -2.643 3.147 1.00 0.00 C ATOM 483 CG GLN A 36 1.927 -1.667 4.273 1.00 0.00 C ATOM 484 CD GLN A 36 2.102 -2.283 5.660 1.00 0.00 C ATOM 485 OE1 GLN A 36 2.822 -3.261 5.852 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.425 -1.687 6.635 1.00 0.00 N ATOM 0 H GLN A 36 2.928 -3.478 0.600 1.00 0.00 H new ATOM 0 HA GLN A 36 0.968 -1.549 1.686 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.423 -3.468 3.271 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.127 -3.064 3.219 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.635 -0.846 4.158 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.927 -1.238 4.199 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.840 -0.878 6.429 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.491 -2.039 7.590 1.00 0.00 H new ATOM 495 N CYS A 37 2.654 0.297 1.807 1.00 0.00 N ATOM 496 CA CYS A 37 3.524 1.467 1.726 1.00 0.00 C ATOM 497 C CYS A 37 4.636 1.391 2.772 1.00 0.00 C ATOM 498 O CYS A 37 4.337 1.361 3.962 1.00 0.00 O ATOM 499 CB CYS A 37 2.684 2.734 1.946 1.00 0.00 C ATOM 500 SG CYS A 37 1.487 3.064 0.636 1.00 0.00 S ATOM 0 H CYS A 37 1.731 0.524 2.177 1.00 0.00 H new ATOM 0 HA CYS A 37 3.988 1.496 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.153 2.645 2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.354 3.589 2.035 1.00 0.00 H new ATOM 505 N LEU A 38 5.905 1.362 2.333 1.00 0.00 N ATOM 506 CA LEU A 38 7.085 1.196 3.182 1.00 0.00 C ATOM 507 C LEU A 38 8.265 1.997 2.609 1.00 0.00 C ATOM 508 O LEU A 38 9.088 2.458 3.430 1.00 0.00 O ATOM 509 CB LEU A 38 7.451 -0.300 3.326 1.00 0.00 C ATOM 510 CG LEU A 38 6.348 -1.194 3.929 1.00 0.00 C ATOM 511 CD1 LEU A 38 6.774 -2.669 3.865 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.035 -0.825 5.392 1.00 0.00 C ATOM 513 OXT LEU A 38 8.339 2.135 1.367 1.00 0.00 O ATOM 0 H LEU A 38 6.140 1.457 1.345 1.00 0.00 H new ATOM 0 HA LEU A 38 6.856 1.580 4.176 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.713 -0.689 2.342 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.342 -0.381 3.949 1.00 0.00 H new ATOM 0 HG LEU A 38 5.446 -1.033 3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.989 -3.293 4.293 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.939 -2.955 2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.696 -2.806 4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.253 -1.481 5.773 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.934 -0.942 5.997 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.697 0.210 5.442 1.00 0.00 H new