USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 144 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 Single : A 3 LYS NZ :NH3+ 149:sc= -0.124 (180deg=-1.34!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0.638 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 6.327 3.733 -0.885 1.00 0.00 N ATOM 14 CA CYS A 2 6.238 2.669 0.085 1.00 0.00 C ATOM 15 C CYS A 2 7.634 2.130 0.319 1.00 0.00 C ATOM 16 O CYS A 2 8.311 1.709 -0.627 1.00 0.00 O ATOM 17 CB CYS A 2 5.361 1.545 -0.452 1.00 0.00 C ATOM 18 SG CYS A 2 3.800 2.106 -1.214 1.00 0.00 S ATOM 0 HA CYS A 2 5.804 3.048 1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.929 0.979 -1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.128 0.861 0.364 1.00 0.00 H new ATOM 23 N LYS A 3 8.086 2.162 1.536 1.00 0.00 N ATOM 24 CA LYS A 3 9.414 1.669 1.830 1.00 0.00 C ATOM 25 C LYS A 3 9.345 0.177 1.975 1.00 0.00 C ATOM 26 O LYS A 3 10.002 -0.550 1.254 1.00 0.00 O ATOM 27 CB LYS A 3 9.989 2.316 3.090 1.00 0.00 C ATOM 28 CG LYS A 3 10.099 3.825 3.001 1.00 0.00 C ATOM 29 CD LYS A 3 10.737 4.483 4.242 1.00 0.00 C ATOM 30 CE LYS A 3 9.955 4.257 5.548 1.00 0.00 C ATOM 31 NZ LYS A 3 10.200 2.928 6.177 1.00 0.00 N ATOM 0 H LYS A 3 7.568 2.518 2.339 1.00 0.00 H new ATOM 0 HA LYS A 3 10.084 1.932 1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.360 2.055 3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.977 1.899 3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.688 4.085 2.122 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.103 4.243 2.852 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.748 4.095 4.365 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.826 5.555 4.066 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.221 5.039 6.259 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.889 4.361 5.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.112 3.011 7.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.501 2.243 5.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.157 2.601 5.936 1.00 0.00 H new ATOM 45 N GLU A 4 8.488 -0.266 2.857 1.00 0.00 N ATOM 46 CA GLU A 4 8.246 -1.662 3.062 1.00 0.00 C ATOM 47 C GLU A 4 6.929 -2.009 2.433 1.00 0.00 C ATOM 48 O GLU A 4 5.866 -1.922 3.054 1.00 0.00 O ATOM 49 CB GLU A 4 8.195 -2.045 4.524 1.00 0.00 C ATOM 50 CG GLU A 4 9.510 -1.968 5.319 1.00 0.00 C ATOM 51 CD GLU A 4 10.168 -0.612 5.314 1.00 0.00 C ATOM 52 OE1 GLU A 4 11.291 -0.497 4.790 1.00 0.00 O ATOM 53 OE2 GLU A 4 9.575 0.368 5.816 1.00 0.00 O ATOM 0 H GLU A 4 7.934 0.343 3.458 1.00 0.00 H new ATOM 0 HA GLU A 4 9.074 -2.209 2.611 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.465 -1.402 5.016 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.818 -3.066 4.593 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.313 -2.258 6.351 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.209 -2.698 4.911 1.00 0.00 H new ATOM 60 N TYR A 5 7.000 -2.357 1.223 1.00 0.00 N ATOM 61 CA TYR A 5 5.823 -2.662 0.427 1.00 0.00 C ATOM 62 C TYR A 5 5.354 -4.049 0.761 1.00 0.00 C ATOM 63 O TYR A 5 4.167 -4.306 0.887 1.00 0.00 O ATOM 64 CB TYR A 5 6.168 -2.551 -1.049 1.00 0.00 C ATOM 65 CG TYR A 5 5.002 -2.686 -2.005 1.00 0.00 C ATOM 66 CD1 TYR A 5 4.858 -3.816 -2.798 1.00 0.00 C ATOM 67 CD2 TYR A 5 4.055 -1.678 -2.127 1.00 0.00 C ATOM 68 CE1 TYR A 5 3.813 -3.931 -3.687 1.00 0.00 C ATOM 69 CE2 TYR A 5 3.004 -1.790 -3.008 1.00 0.00 C ATOM 70 CZ TYR A 5 2.888 -2.917 -3.788 1.00 0.00 C ATOM 71 OH TYR A 5 1.854 -3.024 -4.686 1.00 0.00 O ATOM 0 H TYR A 5 7.880 -2.450 0.715 1.00 0.00 H new ATOM 0 HA TYR A 5 5.024 -1.955 0.649 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.646 -1.586 -1.221 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.904 -3.318 -1.291 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.577 -4.618 -2.716 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.145 -0.790 -1.519 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.720 -4.813 -4.303 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.274 -0.998 -3.087 1.00 0.00 H new ATOM 0 HH TYR A 5 1.290 -2.225 -4.632 1.00 0.00 H new ATOM 81 N TRP A 6 6.318 -4.912 0.952 1.00 0.00 N ATOM 82 CA TRP A 6 6.107 -6.316 1.321 1.00 0.00 C ATOM 83 C TRP A 6 5.209 -6.478 2.560 1.00 0.00 C ATOM 84 O TRP A 6 4.426 -7.421 2.638 1.00 0.00 O ATOM 85 CB TRP A 6 7.455 -7.031 1.545 1.00 0.00 C ATOM 86 CG TRP A 6 8.331 -6.400 2.596 1.00 0.00 C ATOM 87 CD1 TRP A 6 9.232 -5.398 2.411 1.00 0.00 C ATOM 88 CD2 TRP A 6 8.392 -6.736 3.992 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.834 -5.080 3.600 1.00 0.00 N ATOM 90 CE2 TRP A 6 9.336 -5.884 4.583 1.00 0.00 C ATOM 91 CE3 TRP A 6 7.732 -7.669 4.796 1.00 0.00 C ATOM 92 CZ2 TRP A 6 9.639 -5.934 5.936 1.00 0.00 C ATOM 93 CZ3 TRP A 6 8.036 -7.717 6.138 1.00 0.00 C ATOM 94 CH2 TRP A 6 8.982 -6.852 6.696 1.00 0.00 C ATOM 0 H TRP A 6 7.303 -4.666 0.856 1.00 0.00 H new ATOM 0 HA TRP A 6 5.587 -6.781 0.484 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.260 -8.066 1.826 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.001 -7.054 0.602 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.442 -4.922 1.465 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.542 -4.357 3.729 1.00 0.00 H new ATOM 0 HE3 TRP A 6 6.998 -8.339 4.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 10.370 -5.268 6.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 7.535 -8.435 6.770 1.00 0.00 H new ATOM 0 HH2 TRP A 6 9.196 -6.914 7.753 1.00 0.00 H new ATOM 105 N GLU A 7 5.306 -5.534 3.504 1.00 0.00 N ATOM 106 CA GLU A 7 4.526 -5.598 4.737 1.00 0.00 C ATOM 107 C GLU A 7 3.064 -5.295 4.461 1.00 0.00 C ATOM 108 O GLU A 7 2.159 -5.810 5.125 1.00 0.00 O ATOM 109 CB GLU A 7 5.082 -4.641 5.797 1.00 0.00 C ATOM 110 CG GLU A 7 4.327 -4.706 7.115 1.00 0.00 C ATOM 111 CD GLU A 7 4.819 -3.728 8.133 1.00 0.00 C ATOM 112 OE1 GLU A 7 4.331 -2.575 8.157 1.00 0.00 O ATOM 113 OE2 GLU A 7 5.667 -4.102 8.970 1.00 0.00 O ATOM 0 H GLU A 7 5.917 -4.720 3.434 1.00 0.00 H new ATOM 0 HA GLU A 7 4.603 -6.613 5.128 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.132 -4.875 5.975 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.044 -3.622 5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.269 -4.522 6.928 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.408 -5.714 7.522 1.00 0.00 H new ATOM 120 N CYS A 8 2.848 -4.477 3.494 1.00 0.00 N ATOM 121 CA CYS A 8 1.533 -4.114 3.089 1.00 0.00 C ATOM 122 C CYS A 8 0.982 -5.205 2.188 1.00 0.00 C ATOM 123 O CYS A 8 -0.167 -5.630 2.323 1.00 0.00 O ATOM 124 CB CYS A 8 1.580 -2.753 2.400 1.00 0.00 C ATOM 125 SG CYS A 8 2.216 -1.424 3.494 1.00 0.00 S ATOM 0 H CYS A 8 3.589 -4.033 2.952 1.00 0.00 H new ATOM 0 HA CYS A 8 0.866 -4.022 3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.211 -2.821 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.579 -2.489 2.059 1.00 0.00 H new ATOM 130 N GLY A 9 1.823 -5.692 1.329 1.00 0.00 N ATOM 131 CA GLY A 9 1.452 -6.755 0.468 1.00 0.00 C ATOM 132 C GLY A 9 1.416 -6.306 -0.952 1.00 0.00 C ATOM 133 O GLY A 9 1.350 -5.099 -1.232 1.00 0.00 O ATOM 0 H GLY A 9 2.780 -5.361 1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.159 -7.578 0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.473 -7.137 0.757 1.00 0.00 H new ATOM 137 N ALA A 10 1.458 -7.250 -1.851 1.00 0.00 N ATOM 138 CA ALA A 10 1.440 -6.962 -3.255 1.00 0.00 C ATOM 139 C ALA A 10 0.096 -6.388 -3.649 1.00 0.00 C ATOM 140 O ALA A 10 -0.955 -6.966 -3.330 1.00 0.00 O ATOM 141 CB ALA A 10 1.739 -8.209 -4.053 1.00 0.00 C ATOM 0 H ALA A 10 1.506 -8.244 -1.628 1.00 0.00 H new ATOM 0 HA ALA A 10 2.212 -6.224 -3.473 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.721 -7.973 -5.117 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.725 -8.587 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.987 -8.968 -3.837 1.00 0.00 H new ATOM 147 N PHE A 11 0.140 -5.234 -4.287 1.00 0.00 N ATOM 148 CA PHE A 11 -1.023 -4.502 -4.780 1.00 0.00 C ATOM 149 C PHE A 11 -1.720 -3.697 -3.704 1.00 0.00 C ATOM 150 O PHE A 11 -2.785 -3.100 -3.945 1.00 0.00 O ATOM 151 CB PHE A 11 -1.996 -5.363 -5.619 1.00 0.00 C ATOM 152 CG PHE A 11 -1.431 -5.760 -6.956 1.00 0.00 C ATOM 153 CD1 PHE A 11 -0.630 -6.881 -7.090 1.00 0.00 C ATOM 154 CD2 PHE A 11 -1.693 -4.994 -8.080 1.00 0.00 C ATOM 155 CE1 PHE A 11 -0.102 -7.230 -8.314 1.00 0.00 C ATOM 156 CE2 PHE A 11 -1.171 -5.340 -9.308 1.00 0.00 C ATOM 157 CZ PHE A 11 -0.372 -6.459 -9.426 1.00 0.00 C ATOM 0 H PHE A 11 1.019 -4.757 -4.487 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.617 -3.773 -5.481 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.252 -6.262 -5.058 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.922 -4.809 -5.773 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.416 -7.490 -6.224 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.314 -4.115 -7.993 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.523 -8.106 -8.403 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.387 -4.736 -10.177 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.041 -6.731 -10.386 1.00 0.00 H new ATOM 167 N LEU A 12 -1.127 -3.627 -2.530 1.00 0.00 N ATOM 168 CA LEU A 12 -1.669 -2.763 -1.529 1.00 0.00 C ATOM 169 C LEU A 12 -0.916 -1.456 -1.652 1.00 0.00 C ATOM 170 O LEU A 12 0.227 -1.340 -1.223 1.00 0.00 O ATOM 171 CB LEU A 12 -1.561 -3.349 -0.111 1.00 0.00 C ATOM 172 CG LEU A 12 -2.422 -2.640 0.948 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.882 -2.746 0.580 1.00 0.00 C ATOM 174 CD2 LEU A 12 -2.206 -3.226 2.327 1.00 0.00 C ATOM 0 H LEU A 12 -0.292 -4.147 -2.260 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.739 -2.625 -1.687 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.845 -4.401 -0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.518 -3.311 0.204 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.120 -1.593 0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.485 -2.241 1.335 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.048 -2.277 -0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.169 -3.796 0.529 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.831 -2.699 3.048 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.473 -4.283 2.319 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.158 -3.118 2.608 1.00 0.00 H new ATOM 186 N PHE A 13 -1.556 -0.507 -2.270 1.00 0.00 N ATOM 187 CA PHE A 13 -0.942 0.743 -2.644 1.00 0.00 C ATOM 188 C PHE A 13 -0.925 1.721 -1.477 1.00 0.00 C ATOM 189 O PHE A 13 -1.772 1.650 -0.575 1.00 0.00 O ATOM 190 CB PHE A 13 -1.707 1.309 -3.864 1.00 0.00 C ATOM 191 CG PHE A 13 -1.190 2.604 -4.433 1.00 0.00 C ATOM 192 CD1 PHE A 13 -1.976 3.745 -4.409 1.00 0.00 C ATOM 193 CD2 PHE A 13 0.073 2.678 -4.996 1.00 0.00 C ATOM 194 CE1 PHE A 13 -1.513 4.934 -4.936 1.00 0.00 C ATOM 195 CE2 PHE A 13 0.541 3.865 -5.522 1.00 0.00 C ATOM 196 CZ PHE A 13 -0.252 4.993 -5.492 1.00 0.00 C ATOM 0 H PHE A 13 -2.538 -0.577 -2.535 1.00 0.00 H new ATOM 0 HA PHE A 13 0.101 0.581 -2.916 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.694 0.559 -4.654 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.749 1.453 -3.578 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.963 3.704 -3.973 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.698 1.798 -5.024 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.136 5.816 -4.913 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.528 3.911 -5.957 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.114 5.922 -5.904 1.00 0.00 H new ATOM 206 N CYS A 14 0.020 2.624 -1.496 1.00 0.00 N ATOM 207 CA CYS A 14 0.140 3.604 -0.464 1.00 0.00 C ATOM 208 C CYS A 14 -0.457 4.890 -0.953 1.00 0.00 C ATOM 209 O CYS A 14 -0.118 5.387 -2.022 1.00 0.00 O ATOM 210 CB CYS A 14 1.597 3.848 -0.096 1.00 0.00 C ATOM 211 SG CYS A 14 2.541 2.359 0.351 1.00 0.00 S ATOM 0 H CYS A 14 0.725 2.696 -2.230 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.381 3.240 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.091 4.334 -0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.632 4.546 0.740 1.00 0.00 H new ATOM 216 N ILE A 15 -1.329 5.415 -0.177 1.00 0.00 N ATOM 217 CA ILE A 15 -2.011 6.613 -0.463 1.00 0.00 C ATOM 218 C ILE A 15 -1.758 7.512 0.708 1.00 0.00 C ATOM 219 O ILE A 15 -2.174 7.206 1.836 1.00 0.00 O ATOM 220 CB ILE A 15 -3.539 6.403 -0.627 1.00 0.00 C ATOM 221 CG1 ILE A 15 -3.836 5.322 -1.685 1.00 0.00 C ATOM 222 CG2 ILE A 15 -4.204 7.720 -1.013 1.00 0.00 C ATOM 223 CD1 ILE A 15 -5.313 5.033 -1.892 1.00 0.00 C ATOM 0 H ILE A 15 -1.597 5.000 0.715 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.655 7.027 -1.406 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.946 6.063 0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.403 5.633 -2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.335 4.399 -1.393 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.277 7.566 -1.127 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.024 8.461 -0.234 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.787 8.076 -1.955 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.430 4.261 -2.653 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.751 4.688 -0.955 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.820 5.942 -2.217 1.00 0.00 H new ATOM 235 N GLU A 16 -0.986 8.533 0.456 1.00 0.00 N ATOM 236 CA GLU A 16 -0.577 9.532 1.408 1.00 0.00 C ATOM 237 C GLU A 16 0.366 8.900 2.458 1.00 0.00 C ATOM 238 O GLU A 16 0.531 9.390 3.569 1.00 0.00 O ATOM 239 CB GLU A 16 -1.794 10.170 2.039 1.00 0.00 C ATOM 240 CG GLU A 16 -1.487 11.450 2.726 1.00 0.00 C ATOM 241 CD GLU A 16 -2.676 12.019 3.441 1.00 0.00 C ATOM 242 OE1 GLU A 16 -3.351 12.899 2.887 1.00 0.00 O ATOM 243 OE2 GLU A 16 -2.987 11.570 4.564 1.00 0.00 O ATOM 0 H GLU A 16 -0.602 8.701 -0.474 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.021 10.322 0.903 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.545 10.348 1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.231 9.475 2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.680 11.290 3.441 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.127 12.174 1.995 1.00 0.00 H new ATOM 250 N GLY A 17 0.981 7.812 2.070 1.00 0.00 N ATOM 251 CA GLY A 17 1.932 7.140 2.922 1.00 0.00 C ATOM 252 C GLY A 17 1.372 5.897 3.565 1.00 0.00 C ATOM 253 O GLY A 17 2.120 5.015 3.970 1.00 0.00 O ATOM 0 H GLY A 17 0.839 7.369 1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.812 6.874 2.336 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.263 7.827 3.700 1.00 0.00 H new ATOM 257 N ILE A 18 0.065 5.811 3.628 1.00 0.00 N ATOM 258 CA ILE A 18 -0.599 4.690 4.271 1.00 0.00 C ATOM 259 C ILE A 18 -0.975 3.668 3.212 1.00 0.00 C ATOM 260 O ILE A 18 -1.419 4.048 2.136 1.00 0.00 O ATOM 261 CB ILE A 18 -1.894 5.176 5.008 1.00 0.00 C ATOM 262 CG1 ILE A 18 -1.564 6.297 6.013 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.622 4.025 5.709 1.00 0.00 C ATOM 264 CD1 ILE A 18 -0.569 5.904 7.085 1.00 0.00 C ATOM 0 H ILE A 18 -0.570 6.508 3.239 1.00 0.00 H new ATOM 0 HA ILE A 18 0.075 4.243 5.002 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.566 5.573 4.247 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.171 7.154 5.466 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.487 6.621 6.493 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.513 4.408 6.207 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.911 3.275 4.973 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.960 3.572 6.447 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.395 6.751 7.748 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.966 5.068 7.661 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.371 5.609 6.618 1.00 0.00 H new ATOM 276 N CYS A 19 -0.798 2.397 3.493 1.00 0.00 N ATOM 277 CA CYS A 19 -1.179 1.371 2.550 1.00 0.00 C ATOM 278 C CYS A 19 -2.679 1.149 2.694 1.00 0.00 C ATOM 279 O CYS A 19 -3.152 0.611 3.696 1.00 0.00 O ATOM 280 CB CYS A 19 -0.390 0.078 2.819 1.00 0.00 C ATOM 281 SG CYS A 19 1.428 0.296 2.748 1.00 0.00 S ATOM 0 H CYS A 19 -0.394 2.050 4.363 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.949 1.677 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.663 -0.306 3.802 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.685 -0.676 2.089 1.00 0.00 H new ATOM 286 N VAL A 20 -3.412 1.578 1.703 1.00 0.00 N ATOM 287 CA VAL A 20 -4.854 1.600 1.761 1.00 0.00 C ATOM 288 C VAL A 20 -5.442 0.590 0.788 1.00 0.00 C ATOM 289 O VAL A 20 -5.102 0.593 -0.403 1.00 0.00 O ATOM 290 CB VAL A 20 -5.401 3.028 1.427 1.00 0.00 C ATOM 291 CG1 VAL A 20 -6.923 3.073 1.464 1.00 0.00 C ATOM 292 CG2 VAL A 20 -4.825 4.072 2.376 1.00 0.00 C ATOM 0 H VAL A 20 -3.026 1.925 0.825 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.153 1.336 2.775 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.080 3.261 0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.263 4.081 1.227 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.326 2.373 0.732 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.271 2.798 2.460 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.222 5.054 2.121 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.101 3.824 3.401 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.739 4.085 2.286 1.00 0.00 H new ATOM 302 N PRO A 21 -6.294 -0.318 1.280 1.00 0.00 N ATOM 303 CA PRO A 21 -6.980 -1.270 0.431 1.00 0.00 C ATOM 304 C PRO A 21 -8.138 -0.607 -0.316 1.00 0.00 C ATOM 305 O PRO A 21 -8.901 0.184 0.265 1.00 0.00 O ATOM 306 CB PRO A 21 -7.493 -2.326 1.413 1.00 0.00 C ATOM 307 CG PRO A 21 -7.662 -1.599 2.704 1.00 0.00 C ATOM 308 CD PRO A 21 -6.631 -0.501 2.713 1.00 0.00 C ATOM 0 HA PRO A 21 -6.334 -1.689 -0.341 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.436 -2.755 1.075 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.786 -3.149 1.513 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.668 -1.188 2.789 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.520 -2.272 3.550 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.027 0.415 3.151 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.754 -0.781 3.297 1.00 0.00 H new