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+ 163:sc= -0.0777 (180deg=-0.402) USER MOD Single : A 5 TYR OH : rot -20:sc= -1.77! USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 6.063 4.455 0.248 1.00 0.00 N ATOM 14 CA CYS A 2 6.171 3.169 0.903 1.00 0.00 C ATOM 15 C CYS A 2 7.449 2.521 0.436 1.00 0.00 C ATOM 16 O CYS A 2 7.736 2.488 -0.772 1.00 0.00 O ATOM 17 CB CYS A 2 4.975 2.277 0.588 1.00 0.00 C ATOM 18 SG CYS A 2 3.374 3.000 1.067 1.00 0.00 S ATOM 0 HA CYS A 2 6.183 3.310 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.963 2.066 -0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.100 1.323 1.100 1.00 0.00 H new ATOM 23 N LYS A 3 8.225 2.046 1.362 1.00 0.00 N ATOM 24 CA LYS A 3 9.511 1.479 1.035 1.00 0.00 C ATOM 25 C LYS A 3 9.423 -0.026 0.926 1.00 0.00 C ATOM 26 O LYS A 3 10.274 -0.666 0.312 1.00 0.00 O ATOM 27 CB LYS A 3 10.570 1.883 2.060 1.00 0.00 C ATOM 28 CG LYS A 3 10.691 3.390 2.252 1.00 0.00 C ATOM 29 CD LYS A 3 11.878 3.765 3.126 1.00 0.00 C ATOM 30 CE LYS A 3 13.207 3.494 2.428 1.00 0.00 C ATOM 31 NZ LYS A 3 13.335 4.264 1.168 1.00 0.00 N ATOM 0 H LYS A 3 7.995 2.037 2.356 1.00 0.00 H new ATOM 0 HA LYS A 3 9.812 1.876 0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.331 1.421 3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.536 1.486 1.747 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.792 3.871 1.279 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.775 3.772 2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.815 4.821 3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.836 3.201 4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.028 3.753 3.097 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.294 2.429 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.332 4.286 0.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.766 3.811 0.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.997 5.236 1.319 1.00 0.00 H new ATOM 45 N GLU A 4 8.416 -0.594 1.546 1.00 0.00 N ATOM 46 CA GLU A 4 8.182 -1.991 1.476 1.00 0.00 C ATOM 47 C GLU A 4 6.731 -2.232 1.174 1.00 0.00 C ATOM 48 O GLU A 4 5.878 -2.234 2.059 1.00 0.00 O ATOM 49 CB GLU A 4 8.542 -2.662 2.754 1.00 0.00 C ATOM 50 CG GLU A 4 9.978 -2.455 3.179 1.00 0.00 C ATOM 51 CD GLU A 4 10.289 -3.076 4.494 1.00 0.00 C ATOM 52 OE1 GLU A 4 9.923 -2.491 5.529 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.934 -4.148 4.516 1.00 0.00 O ATOM 0 H GLU A 4 7.739 -0.084 2.114 1.00 0.00 H new ATOM 0 HA GLU A 4 8.807 -2.408 0.686 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.885 -2.294 3.542 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.354 -3.731 2.656 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.640 -2.873 2.420 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.186 -1.386 3.230 1.00 0.00 H new ATOM 60 N TYR A 5 6.479 -2.402 -0.067 1.00 0.00 N ATOM 61 CA TYR A 5 5.148 -2.604 -0.624 1.00 0.00 C ATOM 62 C TYR A 5 4.548 -3.880 -0.053 1.00 0.00 C ATOM 63 O TYR A 5 3.426 -3.905 0.456 1.00 0.00 O ATOM 64 CB TYR A 5 5.312 -2.719 -2.143 1.00 0.00 C ATOM 65 CG TYR A 5 4.056 -2.747 -2.963 1.00 0.00 C ATOM 66 CD1 TYR A 5 3.495 -1.571 -3.420 1.00 0.00 C ATOM 67 CD2 TYR A 5 3.456 -3.943 -3.321 1.00 0.00 C ATOM 68 CE1 TYR A 5 2.377 -1.580 -4.207 1.00 0.00 C ATOM 69 CE2 TYR A 5 2.332 -3.959 -4.103 1.00 0.00 C ATOM 70 CZ TYR A 5 1.799 -2.773 -4.547 1.00 0.00 C ATOM 71 OH TYR A 5 0.687 -2.783 -5.333 1.00 0.00 O ATOM 0 H TYR A 5 7.212 -2.409 -0.777 1.00 0.00 H new ATOM 0 HA TYR A 5 4.481 -1.778 -0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.920 -1.880 -2.483 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.876 -3.628 -2.355 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.947 -0.628 -3.151 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.880 -4.875 -2.979 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.953 -0.651 -4.558 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.868 -4.897 -4.369 1.00 0.00 H new ATOM 0 HH TYR A 5 0.255 -1.904 -5.300 1.00 0.00 H new ATOM 81 N TRP A 6 5.366 -4.896 -0.066 1.00 0.00 N ATOM 82 CA TRP A 6 5.024 -6.242 0.375 1.00 0.00 C ATOM 83 C TRP A 6 4.733 -6.301 1.879 1.00 0.00 C ATOM 84 O TRP A 6 4.063 -7.216 2.360 1.00 0.00 O ATOM 85 CB TRP A 6 6.173 -7.199 0.023 1.00 0.00 C ATOM 86 CG TRP A 6 7.502 -6.797 0.620 1.00 0.00 C ATOM 87 CD1 TRP A 6 7.995 -7.151 1.839 1.00 0.00 C ATOM 88 CD2 TRP A 6 8.498 -5.957 0.022 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.222 -6.569 2.045 1.00 0.00 N ATOM 90 CE2 TRP A 6 9.554 -5.838 0.941 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.595 -5.293 -1.200 1.00 0.00 C ATOM 92 CZ2 TRP A 6 10.686 -5.086 0.676 1.00 0.00 C ATOM 93 CZ3 TRP A 6 9.722 -4.547 -1.457 1.00 0.00 C ATOM 94 CH2 TRP A 6 10.751 -4.449 -0.524 1.00 0.00 C ATOM 0 H TRP A 6 6.328 -4.818 -0.395 1.00 0.00 H new ATOM 0 HA TRP A 6 4.113 -6.544 -0.141 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.918 -8.201 0.368 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.272 -7.250 -1.061 1.00 0.00 H new ATOM 0 HD1 TRP A 6 7.493 -7.797 2.544 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.792 -6.667 2.885 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.802 -5.363 -1.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.488 -5.008 1.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 9.810 -4.028 -2.400 1.00 0.00 H new ATOM 0 HH2 TRP A 6 11.621 -3.853 -0.759 1.00 0.00 H new ATOM 105 N GLU A 7 5.206 -5.309 2.612 1.00 0.00 N ATOM 106 CA GLU A 7 5.038 -5.287 4.057 1.00 0.00 C ATOM 107 C GLU A 7 3.588 -4.935 4.403 1.00 0.00 C ATOM 108 O GLU A 7 3.101 -5.195 5.508 1.00 0.00 O ATOM 109 CB GLU A 7 6.009 -4.280 4.691 1.00 0.00 C ATOM 110 CG GLU A 7 6.115 -4.366 6.207 1.00 0.00 C ATOM 111 CD GLU A 7 6.763 -5.643 6.667 1.00 0.00 C ATOM 112 OE1 GLU A 7 6.119 -6.707 6.647 1.00 0.00 O ATOM 113 OE2 GLU A 7 7.935 -5.614 7.063 1.00 0.00 O ATOM 0 H GLU A 7 5.710 -4.507 2.232 1.00 0.00 H new ATOM 0 HA GLU A 7 5.264 -6.275 4.459 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.999 -4.432 4.262 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.695 -3.272 4.419 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.690 -3.517 6.577 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.119 -4.290 6.643 1.00 0.00 H new ATOM 120 N CYS A 8 2.906 -4.374 3.448 1.00 0.00 N ATOM 121 CA CYS A 8 1.542 -3.981 3.605 1.00 0.00 C ATOM 122 C CYS A 8 0.593 -5.009 2.973 1.00 0.00 C ATOM 123 O CYS A 8 -0.628 -4.800 2.921 1.00 0.00 O ATOM 124 CB CYS A 8 1.354 -2.617 2.970 1.00 0.00 C ATOM 125 SG CYS A 8 2.358 -1.288 3.727 1.00 0.00 S ATOM 0 H CYS A 8 3.291 -4.175 2.525 1.00 0.00 H new ATOM 0 HA CYS A 8 1.302 -3.930 4.667 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.602 -2.685 1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.301 -2.342 3.034 1.00 0.00 H new ATOM 130 N GLY A 9 1.152 -6.107 2.492 1.00 0.00 N ATOM 131 CA GLY A 9 0.349 -7.144 1.897 1.00 0.00 C ATOM 132 C GLY A 9 0.565 -7.231 0.407 1.00 0.00 C ATOM 133 O GLY A 9 1.664 -6.954 -0.080 1.00 0.00 O ATOM 0 H GLY A 9 2.154 -6.296 2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.593 -8.102 2.357 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.704 -6.951 2.101 1.00 0.00 H new ATOM 137 N ALA A 10 -0.469 -7.589 -0.310 1.00 0.00 N ATOM 138 CA ALA A 10 -0.404 -7.727 -1.746 1.00 0.00 C ATOM 139 C ALA A 10 -1.253 -6.665 -2.418 1.00 0.00 C ATOM 140 O ALA A 10 -2.426 -6.502 -2.074 1.00 0.00 O ATOM 141 CB ALA A 10 -0.863 -9.111 -2.169 1.00 0.00 C ATOM 0 H ALA A 10 -1.386 -7.795 0.086 1.00 0.00 H new ATOM 0 HA ALA A 10 0.632 -7.595 -2.057 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.807 -9.197 -3.254 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.220 -9.863 -1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.892 -9.268 -1.845 1.00 0.00 H new ATOM 147 N PHE A 11 -0.636 -5.965 -3.363 1.00 0.00 N ATOM 148 CA PHE A 11 -1.231 -4.891 -4.172 1.00 0.00 C ATOM 149 C PHE A 11 -1.869 -3.783 -3.324 1.00 0.00 C ATOM 150 O PHE A 11 -3.002 -3.902 -2.850 1.00 0.00 O ATOM 151 CB PHE A 11 -2.203 -5.437 -5.229 1.00 0.00 C ATOM 152 CG PHE A 11 -2.614 -4.415 -6.260 1.00 0.00 C ATOM 153 CD1 PHE A 11 -1.726 -4.021 -7.246 1.00 0.00 C ATOM 154 CD2 PHE A 11 -3.879 -3.863 -6.253 1.00 0.00 C ATOM 155 CE1 PHE A 11 -2.090 -3.100 -8.203 1.00 0.00 C ATOM 156 CE2 PHE A 11 -4.250 -2.937 -7.208 1.00 0.00 C ATOM 157 CZ PHE A 11 -3.355 -2.555 -8.183 1.00 0.00 C ATOM 0 H PHE A 11 0.341 -6.134 -3.603 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.403 -4.424 -4.705 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.738 -6.283 -5.735 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.095 -5.815 -4.729 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.732 -4.443 -7.265 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.586 -4.158 -5.492 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.386 -2.806 -8.967 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.243 -2.512 -7.190 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.644 -1.830 -8.930 1.00 0.00 H new ATOM 167 N LEU A 12 -1.146 -2.704 -3.155 1.00 0.00 N ATOM 168 CA LEU A 12 -1.583 -1.602 -2.320 1.00 0.00 C ATOM 169 C LEU A 12 -1.396 -0.291 -3.046 1.00 0.00 C ATOM 170 O LEU A 12 -0.579 -0.177 -3.971 1.00 0.00 O ATOM 171 CB LEU A 12 -0.783 -1.505 -0.985 1.00 0.00 C ATOM 172 CG LEU A 12 -0.814 -2.686 0.005 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.227 -3.134 0.322 1.00 0.00 C ATOM 174 CD2 LEU A 12 0.064 -3.837 -0.456 1.00 0.00 C ATOM 0 H LEU A 12 -0.235 -2.560 -3.591 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.633 -1.793 -2.096 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.260 -1.321 -1.242 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.140 -0.623 -0.453 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.390 -2.322 0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.196 -3.968 1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.780 -2.307 0.767 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.723 -3.450 -0.596 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.013 -4.648 0.271 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.285 -4.195 -1.425 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.095 -3.495 -0.546 1.00 0.00 H new ATOM 186 N PHE A 13 -2.148 0.676 -2.641 1.00 0.00 N ATOM 187 CA PHE A 13 -1.986 2.020 -3.090 1.00 0.00 C ATOM 188 C PHE A 13 -1.547 2.814 -1.896 1.00 0.00 C ATOM 189 O PHE A 13 -2.127 2.685 -0.828 1.00 0.00 O ATOM 190 CB PHE A 13 -3.294 2.593 -3.649 1.00 0.00 C ATOM 191 CG PHE A 13 -3.790 1.914 -4.894 1.00 0.00 C ATOM 192 CD1 PHE A 13 -3.280 2.262 -6.131 1.00 0.00 C ATOM 193 CD2 PHE A 13 -4.768 0.940 -4.831 1.00 0.00 C ATOM 194 CE1 PHE A 13 -3.735 1.653 -7.279 1.00 0.00 C ATOM 195 CE2 PHE A 13 -5.225 0.326 -5.980 1.00 0.00 C ATOM 196 CZ PHE A 13 -4.706 0.684 -7.204 1.00 0.00 C ATOM 0 H PHE A 13 -2.910 0.553 -1.974 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.256 2.062 -3.899 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.064 2.523 -2.881 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.150 3.653 -3.861 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.515 3.021 -6.198 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.179 0.656 -3.873 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.329 1.937 -8.238 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.989 -0.435 -5.919 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.062 0.204 -8.104 1.00 0.00 H new ATOM 206 N CYS A 14 -0.527 3.570 -2.034 1.00 0.00 N ATOM 207 CA CYS A 14 -0.054 4.346 -0.935 1.00 0.00 C ATOM 208 C CYS A 14 -0.503 5.761 -1.082 1.00 0.00 C ATOM 209 O CYS A 14 -0.483 6.324 -2.180 1.00 0.00 O ATOM 210 CB CYS A 14 1.452 4.304 -0.826 1.00 0.00 C ATOM 211 SG CYS A 14 2.167 2.661 -0.530 1.00 0.00 S ATOM 0 H CYS A 14 0.005 3.675 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.470 3.916 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.877 4.706 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.759 4.966 -0.017 1.00 0.00 H new ATOM 216 N ILE A 15 -0.922 6.319 -0.002 1.00 0.00 N ATOM 217 CA ILE A 15 -1.368 7.648 0.059 1.00 0.00 C ATOM 218 C ILE A 15 -1.139 8.131 1.473 1.00 0.00 C ATOM 219 O ILE A 15 -1.548 7.474 2.439 1.00 0.00 O ATOM 220 CB ILE A 15 -2.864 7.783 -0.381 1.00 0.00 C ATOM 221 CG1 ILE A 15 -3.370 9.226 -0.281 1.00 0.00 C ATOM 222 CG2 ILE A 15 -3.774 6.828 0.372 1.00 0.00 C ATOM 223 CD1 ILE A 15 -2.622 10.209 -1.153 1.00 0.00 C ATOM 0 H ILE A 15 -0.961 5.834 0.895 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.810 8.269 -0.642 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.897 7.500 -1.433 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.426 9.248 -0.552 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.300 9.552 0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.801 6.960 0.032 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.459 5.801 0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.716 7.037 1.440 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.044 11.206 -1.022 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.570 10.220 -0.869 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.713 9.911 -2.198 1.00 0.00 H new ATOM 235 N GLU A 16 -0.381 9.209 1.583 1.00 0.00 N ATOM 236 CA GLU A 16 -0.015 9.838 2.839 1.00 0.00 C ATOM 237 C GLU A 16 0.878 8.910 3.679 1.00 0.00 C ATOM 238 O GLU A 16 1.021 9.072 4.897 1.00 0.00 O ATOM 239 CB GLU A 16 -1.268 10.243 3.582 1.00 0.00 C ATOM 240 CG GLU A 16 -2.099 11.293 2.860 1.00 0.00 C ATOM 241 CD GLU A 16 -3.404 11.585 3.546 1.00 0.00 C ATOM 242 OE1 GLU A 16 -4.407 10.897 3.263 1.00 0.00 O ATOM 243 OE2 GLU A 16 -3.457 12.519 4.382 1.00 0.00 O ATOM 0 H GLU A 16 0.010 9.686 0.771 1.00 0.00 H new ATOM 0 HA GLU A 16 0.569 10.736 2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.883 9.358 3.748 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.989 10.626 4.564 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.522 12.214 2.782 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.298 10.955 1.843 1.00 0.00 H new ATOM 250 N GLY A 17 1.501 7.958 3.003 1.00 0.00 N ATOM 251 CA GLY A 17 2.386 7.016 3.654 1.00 0.00 C ATOM 252 C GLY A 17 1.653 5.783 4.120 1.00 0.00 C ATOM 253 O GLY A 17 2.262 4.832 4.621 1.00 0.00 O ATOM 0 H GLY A 17 1.406 7.820 1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.179 6.727 2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.864 7.498 4.507 1.00 0.00 H new ATOM 257 N ILE A 18 0.356 5.794 3.939 1.00 0.00 N ATOM 258 CA ILE A 18 -0.498 4.719 4.365 1.00 0.00 C ATOM 259 C ILE A 18 -0.734 3.778 3.193 1.00 0.00 C ATOM 260 O ILE A 18 -1.021 4.234 2.078 1.00 0.00 O ATOM 261 CB ILE A 18 -1.875 5.274 4.847 1.00 0.00 C ATOM 262 CG1 ILE A 18 -1.669 6.390 5.888 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.737 4.149 5.430 1.00 0.00 C ATOM 264 CD1 ILE A 18 -2.950 7.047 6.370 1.00 0.00 C ATOM 0 H ILE A 18 -0.141 6.561 3.486 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.016 4.192 5.189 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.397 5.694 3.987 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.143 5.975 6.748 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.023 7.155 5.458 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.692 4.557 5.760 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.910 3.391 4.667 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.222 3.699 6.279 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.710 7.820 7.100 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -3.469 7.496 5.523 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.592 6.297 6.833 1.00 0.00 H new ATOM 276 N CYS A 19 -0.577 2.499 3.429 1.00 0.00 N ATOM 277 CA CYS A 19 -0.861 1.496 2.435 1.00 0.00 C ATOM 278 C CYS A 19 -2.350 1.200 2.468 1.00 0.00 C ATOM 279 O CYS A 19 -2.886 0.751 3.493 1.00 0.00 O ATOM 280 CB CYS A 19 -0.084 0.212 2.720 1.00 0.00 C ATOM 281 SG CYS A 19 1.734 0.395 2.774 1.00 0.00 S ATOM 0 H CYS A 19 -0.248 2.124 4.319 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.561 1.866 1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.420 -0.192 3.675 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.336 -0.523 1.956 1.00 0.00 H new ATOM 286 N VAL A 20 -3.020 1.488 1.401 1.00 0.00 N ATOM 287 CA VAL A 20 -4.440 1.288 1.309 1.00 0.00 C ATOM 288 C VAL A 20 -4.761 0.234 0.251 1.00 0.00 C ATOM 289 O VAL A 20 -4.347 0.367 -0.905 1.00 0.00 O ATOM 290 CB VAL A 20 -5.154 2.620 0.950 1.00 0.00 C ATOM 291 CG1 VAL A 20 -6.661 2.436 0.857 1.00 0.00 C ATOM 292 CG2 VAL A 20 -4.814 3.695 1.965 1.00 0.00 C ATOM 0 H VAL A 20 -2.598 1.873 0.556 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.799 0.942 2.278 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.795 2.935 -0.030 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.129 3.388 0.604 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.891 1.702 0.085 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.045 2.086 1.815 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.323 4.621 1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.138 3.376 2.956 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.737 3.861 1.972 1.00 0.00 H new ATOM 302 N PRO A 21 -5.433 -0.850 0.642 1.00 0.00 N ATOM 303 CA PRO A 21 -5.902 -1.846 -0.295 1.00 0.00 C ATOM 304 C PRO A 21 -7.262 -1.441 -0.888 1.00 0.00 C ATOM 305 O PRO A 21 -8.149 -0.928 -0.178 1.00 0.00 O ATOM 306 CB PRO A 21 -6.035 -3.104 0.561 1.00 0.00 C ATOM 307 CG PRO A 21 -6.331 -2.607 1.935 1.00 0.00 C ATOM 308 CD PRO A 21 -5.759 -1.211 2.038 1.00 0.00 C ATOM 0 HA PRO A 21 -5.233 -1.979 -1.146 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.834 -3.748 0.194 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.117 -3.692 0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.406 -2.597 2.117 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.887 -3.261 2.685 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.479 -0.517 2.471 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.873 -1.189 2.673 1.00 0.00 H new