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+ -169:sc= 1.16 (180deg=0.825) USER MOD Single : A 5 TYR OH : rot 180:sc= 0.369 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.244 3.525 -0.568 1.00 0.00 N ATOM 14 CA CYS A 2 4.717 2.805 0.565 1.00 0.00 C ATOM 15 C CYS A 2 5.731 2.867 1.693 1.00 0.00 C ATOM 16 O CYS A 2 6.933 3.056 1.426 1.00 0.00 O ATOM 17 CB CYS A 2 4.460 1.349 0.168 1.00 0.00 C ATOM 18 SG CYS A 2 3.402 1.161 -1.306 1.00 0.00 S ATOM 0 HA CYS A 2 3.778 3.251 0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.416 0.859 -0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.994 0.831 1.006 1.00 0.00 H new ATOM 23 N LYS A 3 5.259 2.756 2.946 1.00 0.00 N ATOM 24 CA LYS A 3 6.145 2.704 4.115 1.00 0.00 C ATOM 25 C LYS A 3 7.118 1.536 3.940 1.00 0.00 C ATOM 26 O LYS A 3 8.308 1.642 4.244 1.00 0.00 O ATOM 27 CB LYS A 3 5.315 2.611 5.423 1.00 0.00 C ATOM 28 CG LYS A 3 4.385 1.399 5.517 1.00 0.00 C ATOM 29 CD LYS A 3 3.378 1.512 6.671 1.00 0.00 C ATOM 30 CE LYS A 3 4.029 1.632 8.052 1.00 0.00 C ATOM 31 NZ LYS A 3 4.902 0.493 8.372 1.00 0.00 N ATOM 0 H LYS A 3 4.266 2.701 3.173 1.00 0.00 H new ATOM 0 HA LYS A 3 6.730 3.620 4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.001 2.589 6.270 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.717 3.517 5.521 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.844 1.288 4.577 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.983 0.497 5.649 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.743 2.382 6.502 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.729 0.637 6.661 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.611 2.553 8.096 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.250 1.711 8.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.166 0.530 9.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.398 -0.396 8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.760 0.538 7.787 1.00 0.00 H new ATOM 45 N GLU A 4 6.578 0.455 3.418 1.00 0.00 N ATOM 46 CA GLU A 4 7.293 -0.680 2.942 1.00 0.00 C ATOM 47 C GLU A 4 6.302 -1.467 2.138 1.00 0.00 C ATOM 48 O GLU A 4 5.120 -1.459 2.452 1.00 0.00 O ATOM 49 CB GLU A 4 7.900 -1.538 4.050 1.00 0.00 C ATOM 50 CG GLU A 4 8.755 -2.670 3.532 1.00 0.00 C ATOM 51 CD GLU A 4 9.849 -2.162 2.644 1.00 0.00 C ATOM 52 OE1 GLU A 4 10.949 -1.881 3.148 1.00 0.00 O ATOM 53 OE2 GLU A 4 9.604 -1.997 1.427 1.00 0.00 O ATOM 0 H GLU A 4 5.568 0.353 3.315 1.00 0.00 H new ATOM 0 HA GLU A 4 8.152 -0.355 2.355 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.504 -0.905 4.700 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.097 -1.949 4.662 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.188 -3.215 4.371 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.133 -3.375 2.980 1.00 0.00 H new ATOM 60 N TYR A 5 6.758 -2.104 1.118 1.00 0.00 N ATOM 61 CA TYR A 5 5.879 -2.793 0.206 1.00 0.00 C ATOM 62 C TYR A 5 5.413 -4.118 0.776 1.00 0.00 C ATOM 63 O TYR A 5 4.210 -4.368 0.937 1.00 0.00 O ATOM 64 CB TYR A 5 6.608 -3.010 -1.120 1.00 0.00 C ATOM 65 CG TYR A 5 5.767 -3.621 -2.228 1.00 0.00 C ATOM 66 CD1 TYR A 5 4.723 -2.913 -2.813 1.00 0.00 C ATOM 67 CD2 TYR A 5 6.034 -4.899 -2.703 1.00 0.00 C ATOM 68 CE1 TYR A 5 3.972 -3.463 -3.832 1.00 0.00 C ATOM 69 CE2 TYR A 5 5.285 -5.451 -3.717 1.00 0.00 C ATOM 70 CZ TYR A 5 4.257 -4.733 -4.276 1.00 0.00 C ATOM 71 OH TYR A 5 3.521 -5.279 -5.299 1.00 0.00 O ATOM 0 H TYR A 5 7.748 -2.169 0.882 1.00 0.00 H new ATOM 0 HA TYR A 5 4.992 -2.180 0.045 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.994 -2.051 -1.465 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.469 -3.654 -0.942 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.496 -1.916 -2.464 1.00 0.00 H new ATOM 0 HD2 TYR A 5 6.843 -5.469 -2.269 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.166 -2.900 -4.278 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.505 -6.447 -4.072 1.00 0.00 H new ATOM 0 HH TYR A 5 3.850 -6.181 -5.493 1.00 0.00 H new ATOM 81 N TRP A 6 6.369 -4.906 1.173 1.00 0.00 N ATOM 82 CA TRP A 6 6.119 -6.306 1.536 1.00 0.00 C ATOM 83 C TRP A 6 5.312 -6.496 2.810 1.00 0.00 C ATOM 84 O TRP A 6 4.623 -7.514 2.970 1.00 0.00 O ATOM 85 CB TRP A 6 7.405 -7.142 1.554 1.00 0.00 C ATOM 86 CG TRP A 6 8.477 -6.691 2.507 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.469 -6.789 3.864 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.740 -6.116 2.160 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.631 -6.288 4.381 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.432 -5.875 3.360 1.00 0.00 C ATOM 91 CE3 TRP A 6 10.351 -5.776 0.952 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.701 -5.313 3.386 1.00 0.00 C ATOM 93 CZ3 TRP A 6 11.611 -5.221 0.982 1.00 0.00 C ATOM 94 CH2 TRP A 6 12.273 -4.995 2.190 1.00 0.00 C ATOM 0 H TRP A 6 7.343 -4.617 1.260 1.00 0.00 H new ATOM 0 HA TRP A 6 5.484 -6.683 0.735 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.141 -8.171 1.797 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.823 -7.150 0.547 1.00 0.00 H new ATOM 0 HD1 TRP A 6 7.661 -7.203 4.449 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.861 -6.232 5.373 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.846 -5.945 0.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.216 -5.134 4.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 12.096 -4.956 0.054 1.00 0.00 H new ATOM 0 HH2 TRP A 6 13.261 -4.558 2.177 1.00 0.00 H new ATOM 105 N GLU A 7 5.372 -5.537 3.704 1.00 0.00 N ATOM 106 CA GLU A 7 4.642 -5.624 4.933 1.00 0.00 C ATOM 107 C GLU A 7 3.153 -5.434 4.693 1.00 0.00 C ATOM 108 O GLU A 7 2.318 -5.955 5.421 1.00 0.00 O ATOM 109 CB GLU A 7 5.140 -4.601 5.921 1.00 0.00 C ATOM 110 CG GLU A 7 4.947 -3.176 5.476 1.00 0.00 C ATOM 111 CD GLU A 7 5.213 -2.205 6.576 1.00 0.00 C ATOM 112 OE1 GLU A 7 6.386 -1.926 6.899 1.00 0.00 O ATOM 113 OE2 GLU A 7 4.250 -1.712 7.167 1.00 0.00 O ATOM 0 H GLU A 7 5.924 -4.686 3.596 1.00 0.00 H new ATOM 0 HA GLU A 7 4.802 -6.619 5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.625 -4.747 6.871 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.201 -4.773 6.104 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.611 -2.965 4.638 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.927 -3.044 5.115 1.00 0.00 H new ATOM 120 N CYS A 8 2.842 -4.712 3.663 1.00 0.00 N ATOM 121 CA CYS A 8 1.493 -4.430 3.321 1.00 0.00 C ATOM 122 C CYS A 8 0.926 -5.576 2.523 1.00 0.00 C ATOM 123 O CYS A 8 -0.218 -5.989 2.724 1.00 0.00 O ATOM 124 CB CYS A 8 1.434 -3.118 2.561 1.00 0.00 C ATOM 125 SG CYS A 8 2.137 -1.717 3.499 1.00 0.00 S ATOM 0 H CYS A 8 3.529 -4.299 3.032 1.00 0.00 H new ATOM 0 HA CYS A 8 0.885 -4.323 4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.974 -3.225 1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.397 -2.896 2.310 1.00 0.00 H new ATOM 130 N GLY A 9 1.740 -6.115 1.653 1.00 0.00 N ATOM 131 CA GLY A 9 1.339 -7.247 0.884 1.00 0.00 C ATOM 132 C GLY A 9 1.738 -7.105 -0.545 1.00 0.00 C ATOM 133 O GLY A 9 2.759 -6.500 -0.846 1.00 0.00 O ATOM 0 H GLY A 9 2.685 -5.782 1.464 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.788 -8.149 1.300 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.258 -7.369 0.951 1.00 0.00 H new ATOM 137 N ALA A 10 0.928 -7.627 -1.418 1.00 0.00 N ATOM 138 CA ALA A 10 1.191 -7.576 -2.827 1.00 0.00 C ATOM 139 C ALA A 10 0.238 -6.607 -3.492 1.00 0.00 C ATOM 140 O ALA A 10 -0.985 -6.744 -3.357 1.00 0.00 O ATOM 141 CB ALA A 10 1.049 -8.961 -3.435 1.00 0.00 C ATOM 0 H ALA A 10 0.060 -8.103 -1.172 1.00 0.00 H new ATOM 0 HA ALA A 10 2.212 -7.230 -2.988 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.251 -8.911 -4.505 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.759 -9.640 -2.963 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.035 -9.327 -3.274 1.00 0.00 H new ATOM 147 N PHE A 11 0.810 -5.617 -4.158 1.00 0.00 N ATOM 148 CA PHE A 11 0.091 -4.594 -4.919 1.00 0.00 C ATOM 149 C PHE A 11 -0.919 -3.807 -4.100 1.00 0.00 C ATOM 150 O PHE A 11 -2.106 -4.139 -4.053 1.00 0.00 O ATOM 151 CB PHE A 11 -0.544 -5.146 -6.209 1.00 0.00 C ATOM 152 CG PHE A 11 0.455 -5.627 -7.224 1.00 0.00 C ATOM 153 CD1 PHE A 11 1.037 -4.737 -8.110 1.00 0.00 C ATOM 154 CD2 PHE A 11 0.812 -6.964 -7.293 1.00 0.00 C ATOM 155 CE1 PHE A 11 1.957 -5.171 -9.042 1.00 0.00 C ATOM 156 CE2 PHE A 11 1.731 -7.401 -8.224 1.00 0.00 C ATOM 157 CZ PHE A 11 2.305 -6.503 -9.099 1.00 0.00 C ATOM 0 H PHE A 11 1.822 -5.495 -4.188 1.00 0.00 H new ATOM 0 HA PHE A 11 0.863 -3.882 -5.211 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.210 -5.970 -5.951 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.160 -4.368 -6.661 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.768 -3.692 -8.071 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.366 -7.672 -6.610 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.405 -4.466 -9.727 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.001 -8.446 -8.268 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.026 -6.843 -9.828 1.00 0.00 H new ATOM 167 N LEU A 12 -0.424 -2.814 -3.412 1.00 0.00 N ATOM 168 CA LEU A 12 -1.249 -1.881 -2.684 1.00 0.00 C ATOM 169 C LEU A 12 -0.888 -0.519 -3.174 1.00 0.00 C ATOM 170 O LEU A 12 0.301 -0.214 -3.303 1.00 0.00 O ATOM 171 CB LEU A 12 -1.024 -1.927 -1.143 1.00 0.00 C ATOM 172 CG LEU A 12 -1.517 -3.155 -0.344 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.993 -3.414 -0.578 1.00 0.00 C ATOM 174 CD2 LEU A 12 -0.687 -4.393 -0.621 1.00 0.00 C ATOM 0 H LEU A 12 0.576 -2.626 -3.339 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.294 -2.139 -2.854 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.047 -1.828 -0.965 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.501 -1.045 -0.716 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.385 -2.917 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.306 -4.284 -0.001 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.569 -2.544 -0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.166 -3.600 -1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.073 -5.228 -0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.741 -4.637 -1.682 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.350 -4.205 -0.344 1.00 0.00 H new ATOM 186 N PHE A 13 -1.861 0.275 -3.502 1.00 0.00 N ATOM 187 CA PHE A 13 -1.585 1.619 -3.911 1.00 0.00 C ATOM 188 C PHE A 13 -1.484 2.483 -2.681 1.00 0.00 C ATOM 189 O PHE A 13 -2.432 2.604 -1.902 1.00 0.00 O ATOM 190 CB PHE A 13 -2.615 2.126 -4.921 1.00 0.00 C ATOM 191 CG PHE A 13 -2.570 1.363 -6.224 1.00 0.00 C ATOM 192 CD1 PHE A 13 -3.463 0.336 -6.483 1.00 0.00 C ATOM 193 CD2 PHE A 13 -1.614 1.665 -7.181 1.00 0.00 C ATOM 194 CE1 PHE A 13 -3.406 -0.373 -7.662 1.00 0.00 C ATOM 195 CE2 PHE A 13 -1.553 0.959 -8.367 1.00 0.00 C ATOM 196 CZ PHE A 13 -2.450 -0.062 -8.606 1.00 0.00 C ATOM 0 H PHE A 13 -2.848 0.018 -3.495 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.632 1.659 -4.438 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.613 2.044 -4.490 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.438 3.184 -5.116 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.215 0.088 -5.749 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.908 2.462 -6.997 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.109 -1.172 -7.847 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.805 1.206 -9.106 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.403 -0.617 -9.531 1.00 0.00 H new ATOM 206 N CYS A 14 -0.343 3.047 -2.490 1.00 0.00 N ATOM 207 CA CYS A 14 -0.051 3.741 -1.278 1.00 0.00 C ATOM 208 C CYS A 14 -0.179 5.233 -1.442 1.00 0.00 C ATOM 209 O CYS A 14 0.111 5.785 -2.506 1.00 0.00 O ATOM 210 CB CYS A 14 1.340 3.352 -0.812 1.00 0.00 C ATOM 211 SG CYS A 14 1.540 1.548 -0.617 1.00 0.00 S ATOM 0 H CYS A 14 0.418 3.042 -3.169 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.780 3.453 -0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.075 3.719 -1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.550 3.841 0.139 1.00 0.00 H new ATOM 216 N ILE A 15 -0.636 5.875 -0.397 1.00 0.00 N ATOM 217 CA ILE A 15 -0.855 7.275 -0.363 1.00 0.00 C ATOM 218 C ILE A 15 -0.386 7.726 0.994 1.00 0.00 C ATOM 219 O ILE A 15 -0.812 7.172 2.013 1.00 0.00 O ATOM 220 CB ILE A 15 -2.367 7.649 -0.527 1.00 0.00 C ATOM 221 CG1 ILE A 15 -2.957 7.053 -1.822 1.00 0.00 C ATOM 222 CG2 ILE A 15 -2.528 9.168 -0.533 1.00 0.00 C ATOM 223 CD1 ILE A 15 -4.445 7.293 -1.998 1.00 0.00 C ATOM 0 H ILE A 15 -0.870 5.408 0.479 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.324 7.753 -1.186 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.913 7.227 0.317 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.429 7.476 -2.676 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.770 5.979 -1.832 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.582 9.422 -0.647 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.156 9.577 0.406 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.961 9.591 -1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.778 6.842 -2.933 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.987 6.845 -1.165 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.640 8.365 -2.023 1.00 0.00 H new ATOM 235 N GLU A 16 0.565 8.628 0.990 1.00 0.00 N ATOM 236 CA GLU A 16 1.159 9.221 2.163 1.00 0.00 C ATOM 237 C GLU A 16 1.987 8.163 2.920 1.00 0.00 C ATOM 238 O GLU A 16 2.266 8.265 4.115 1.00 0.00 O ATOM 239 CB GLU A 16 0.088 9.843 3.041 1.00 0.00 C ATOM 240 CG GLU A 16 0.654 10.783 4.033 1.00 0.00 C ATOM 241 CD GLU A 16 -0.362 11.351 4.970 1.00 0.00 C ATOM 242 OE1 GLU A 16 -0.695 10.694 5.986 1.00 0.00 O ATOM 243 OE2 GLU A 16 -0.849 12.463 4.726 1.00 0.00 O ATOM 0 H GLU A 16 0.966 8.987 0.123 1.00 0.00 H new ATOM 0 HA GLU A 16 1.835 10.022 1.865 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.632 10.369 2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.457 9.054 3.560 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.421 10.268 4.611 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.147 11.600 3.506 1.00 0.00 H new ATOM 250 N GLY A 17 2.376 7.147 2.199 1.00 0.00 N ATOM 251 CA GLY A 17 3.165 6.081 2.769 1.00 0.00 C ATOM 252 C GLY A 17 2.300 4.970 3.297 1.00 0.00 C ATOM 253 O GLY A 17 2.770 3.860 3.531 1.00 0.00 O ATOM 0 H GLY A 17 2.159 7.032 1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.843 5.686 2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.782 6.476 3.576 1.00 0.00 H new ATOM 257 N ILE A 18 1.036 5.260 3.464 1.00 0.00 N ATOM 258 CA ILE A 18 0.089 4.304 3.966 1.00 0.00 C ATOM 259 C ILE A 18 -0.352 3.439 2.809 1.00 0.00 C ATOM 260 O ILE A 18 -0.678 3.962 1.734 1.00 0.00 O ATOM 261 CB ILE A 18 -1.149 5.020 4.588 1.00 0.00 C ATOM 262 CG1 ILE A 18 -0.707 5.966 5.721 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.173 4.001 5.099 1.00 0.00 C ATOM 264 CD1 ILE A 18 -1.832 6.779 6.335 1.00 0.00 C ATOM 0 H ILE A 18 0.634 6.173 3.253 1.00 0.00 H new ATOM 0 HA ILE A 18 0.554 3.702 4.747 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.628 5.613 3.809 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.232 5.377 6.505 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.049 6.649 5.333 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.026 4.526 5.528 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.510 3.377 4.271 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.712 3.374 5.862 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.432 7.417 7.123 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -2.294 7.399 5.567 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.579 6.106 6.757 1.00 0.00 H new ATOM 276 N CYS A 19 -0.339 2.153 3.000 1.00 0.00 N ATOM 277 CA CYS A 19 -0.753 1.245 1.974 1.00 0.00 C ATOM 278 C CYS A 19 -2.264 1.179 2.000 1.00 0.00 C ATOM 279 O CYS A 19 -2.862 0.669 2.957 1.00 0.00 O ATOM 280 CB CYS A 19 -0.131 -0.133 2.219 1.00 0.00 C ATOM 281 SG CYS A 19 1.695 -0.091 2.380 1.00 0.00 S ATOM 0 H CYS A 19 -0.042 1.706 3.868 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.420 1.584 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.558 -0.560 3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.400 -0.796 1.397 1.00 0.00 H new ATOM 286 N VAL A 20 -2.883 1.736 0.986 1.00 0.00 N ATOM 287 CA VAL A 20 -4.314 1.840 0.942 1.00 0.00 C ATOM 288 C VAL A 20 -4.890 0.765 0.031 1.00 0.00 C ATOM 289 O VAL A 20 -4.671 0.779 -1.182 1.00 0.00 O ATOM 290 CB VAL A 20 -4.764 3.247 0.448 1.00 0.00 C ATOM 291 CG1 VAL A 20 -6.279 3.384 0.492 1.00 0.00 C ATOM 292 CG2 VAL A 20 -4.107 4.350 1.270 1.00 0.00 C ATOM 0 H VAL A 20 -2.407 2.127 0.173 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.691 1.697 1.955 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.441 3.352 -0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.565 4.376 0.142 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.731 2.628 -0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.627 3.246 1.516 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.438 5.322 0.905 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.389 4.241 2.317 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.023 4.277 1.177 1.00 0.00 H new ATOM 302 N PRO A 21 -5.583 -0.214 0.595 1.00 0.00 N ATOM 303 CA PRO A 21 -6.219 -1.233 -0.184 1.00 0.00 C ATOM 304 C PRO A 21 -7.560 -0.749 -0.727 1.00 0.00 C ATOM 305 O PRO A 21 -8.135 0.247 -0.229 1.00 0.00 O ATOM 306 CB PRO A 21 -6.418 -2.379 0.810 1.00 0.00 C ATOM 307 CG PRO A 21 -6.521 -1.724 2.145 1.00 0.00 C ATOM 308 CD PRO A 21 -5.794 -0.406 2.044 1.00 0.00 C ATOM 0 HA PRO A 21 -5.632 -1.524 -1.055 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.319 -2.948 0.580 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.582 -3.078 0.778 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.564 -1.569 2.420 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.077 -2.351 2.918 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.382 0.406 2.471 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.847 -0.432 2.584 1.00 0.00 H new