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+ 138:sc= -0.38 (180deg=-2.74!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 4.952 2.706 -0.747 1.00 0.00 N ATOM 14 CA CYS A 2 4.412 2.422 0.564 1.00 0.00 C ATOM 15 C CYS A 2 5.581 2.332 1.529 1.00 0.00 C ATOM 16 O CYS A 2 6.673 1.895 1.128 1.00 0.00 O ATOM 17 CB CYS A 2 3.612 1.105 0.577 1.00 0.00 C ATOM 18 SG CYS A 2 1.947 1.126 -0.229 1.00 0.00 S ATOM 0 HA CYS A 2 3.722 3.215 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.214 0.338 0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.482 0.798 1.615 1.00 0.00 H new ATOM 23 N LYS A 3 5.376 2.763 2.768 1.00 0.00 N ATOM 24 CA LYS A 3 6.447 2.790 3.776 1.00 0.00 C ATOM 25 C LYS A 3 7.045 1.406 3.971 1.00 0.00 C ATOM 26 O LYS A 3 8.241 1.199 3.781 1.00 0.00 O ATOM 27 CB LYS A 3 5.905 3.301 5.110 1.00 0.00 C ATOM 28 CG LYS A 3 5.311 4.693 5.044 1.00 0.00 C ATOM 29 CD LYS A 3 4.719 5.169 6.379 1.00 0.00 C ATOM 30 CE LYS A 3 3.450 4.405 6.825 1.00 0.00 C ATOM 31 NZ LYS A 3 3.698 3.047 7.373 1.00 0.00 N ATOM 0 H LYS A 3 4.476 3.102 3.107 1.00 0.00 H new ATOM 0 HA LYS A 3 7.227 3.462 3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.143 2.609 5.469 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.711 3.296 5.843 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.083 5.394 4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.531 4.711 4.282 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.479 5.071 7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.480 6.230 6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.934 4.997 7.581 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.777 4.319 5.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.099 2.896 8.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.470 2.334 6.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.699 2.959 7.642 1.00 0.00 H new ATOM 45 N GLU A 4 6.218 0.463 4.294 1.00 0.00 N ATOM 46 CA GLU A 4 6.656 -0.871 4.458 1.00 0.00 C ATOM 47 C GLU A 4 6.190 -1.749 3.327 1.00 0.00 C ATOM 48 O GLU A 4 5.215 -2.487 3.417 1.00 0.00 O ATOM 49 CB GLU A 4 6.321 -1.449 5.815 1.00 0.00 C ATOM 50 CG GLU A 4 4.833 -1.383 6.260 1.00 0.00 C ATOM 51 CD GLU A 4 4.328 0.008 6.603 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.932 0.775 5.693 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.297 0.356 7.789 1.00 0.00 O ATOM 0 H GLU A 4 5.220 0.605 4.450 1.00 0.00 H new ATOM 0 HA GLU A 4 7.745 -0.843 4.419 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.632 -2.494 5.825 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.922 -0.931 6.562 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.212 -1.793 5.463 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.700 -2.026 7.130 1.00 0.00 H new ATOM 60 N TYR A 5 6.911 -1.661 2.273 1.00 0.00 N ATOM 61 CA TYR A 5 6.568 -2.345 1.026 1.00 0.00 C ATOM 62 C TYR A 5 6.615 -3.840 1.204 1.00 0.00 C ATOM 63 O TYR A 5 5.692 -4.552 0.837 1.00 0.00 O ATOM 64 CB TYR A 5 7.514 -1.931 -0.090 1.00 0.00 C ATOM 65 CG TYR A 5 7.139 -2.499 -1.449 1.00 0.00 C ATOM 66 CD1 TYR A 5 7.940 -3.445 -2.078 1.00 0.00 C ATOM 67 CD2 TYR A 5 5.976 -2.097 -2.093 1.00 0.00 C ATOM 68 CE1 TYR A 5 7.595 -3.968 -3.307 1.00 0.00 C ATOM 69 CE2 TYR A 5 5.625 -2.615 -3.321 1.00 0.00 C ATOM 70 CZ TYR A 5 6.436 -3.548 -3.924 1.00 0.00 C ATOM 71 OH TYR A 5 6.087 -4.062 -5.152 1.00 0.00 O ATOM 0 H TYR A 5 7.770 -1.113 2.223 1.00 0.00 H new ATOM 0 HA TYR A 5 5.552 -2.056 0.755 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.533 -0.843 -0.153 1.00 0.00 H new ATOM 0 HB3 TYR A 5 8.524 -2.254 0.163 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.848 -3.776 -1.596 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.335 -1.365 -1.623 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.229 -4.702 -3.783 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.717 -2.290 -3.808 1.00 0.00 H new ATOM 0 HH TYR A 5 5.242 -3.662 -5.446 1.00 0.00 H new ATOM 81 N TRP A 6 7.664 -4.277 1.834 1.00 0.00 N ATOM 82 CA TRP A 6 7.917 -5.699 2.072 1.00 0.00 C ATOM 83 C TRP A 6 6.860 -6.300 3.008 1.00 0.00 C ATOM 84 O TRP A 6 6.589 -7.495 2.973 1.00 0.00 O ATOM 85 CB TRP A 6 9.330 -5.902 2.669 1.00 0.00 C ATOM 86 CG TRP A 6 9.515 -5.294 4.036 1.00 0.00 C ATOM 87 CD1 TRP A 6 9.391 -5.935 5.234 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.845 -3.930 4.344 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.608 -5.056 6.262 1.00 0.00 N ATOM 90 CE2 TRP A 6 9.891 -3.823 5.746 1.00 0.00 C ATOM 91 CE3 TRP A 6 10.105 -2.792 3.574 1.00 0.00 C ATOM 92 CZ2 TRP A 6 10.178 -2.629 6.390 1.00 0.00 C ATOM 93 CZ3 TRP A 6 10.393 -1.606 4.218 1.00 0.00 C ATOM 94 CH2 TRP A 6 10.426 -1.533 5.613 1.00 0.00 C ATOM 0 H TRP A 6 8.387 -3.663 2.208 1.00 0.00 H new ATOM 0 HA TRP A 6 7.858 -6.215 1.114 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.538 -6.970 2.727 1.00 0.00 H new ATOM 0 HB3 TRP A 6 10.065 -5.471 1.989 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.156 -6.982 5.354 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.565 -5.286 7.255 1.00 0.00 H new ATOM 0 HE3 TRP A 6 10.081 -2.840 2.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 10.205 -2.568 7.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 10.596 -0.720 3.635 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.653 -0.590 6.087 1.00 0.00 H new ATOM 105 N GLU A 7 6.271 -5.454 3.822 1.00 0.00 N ATOM 106 CA GLU A 7 5.295 -5.873 4.788 1.00 0.00 C ATOM 107 C GLU A 7 3.927 -5.967 4.153 1.00 0.00 C ATOM 108 O GLU A 7 3.244 -6.985 4.253 1.00 0.00 O ATOM 109 CB GLU A 7 5.286 -4.894 5.961 1.00 0.00 C ATOM 110 CG GLU A 7 4.296 -5.214 7.061 1.00 0.00 C ATOM 111 CD GLU A 7 4.576 -6.527 7.726 1.00 0.00 C ATOM 112 OE1 GLU A 7 5.396 -6.567 8.651 1.00 0.00 O ATOM 113 OE2 GLU A 7 3.955 -7.542 7.355 1.00 0.00 O ATOM 0 H GLU A 7 6.460 -4.452 3.829 1.00 0.00 H new ATOM 0 HA GLU A 7 5.558 -6.864 5.158 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.286 -4.860 6.393 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.070 -3.896 5.579 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.320 -4.421 7.808 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.289 -5.230 6.645 1.00 0.00 H new ATOM 120 N CYS A 8 3.555 -4.924 3.494 1.00 0.00 N ATOM 121 CA CYS A 8 2.259 -4.818 2.883 1.00 0.00 C ATOM 122 C CYS A 8 2.140 -5.717 1.660 1.00 0.00 C ATOM 123 O CYS A 8 1.141 -6.423 1.489 1.00 0.00 O ATOM 124 CB CYS A 8 2.008 -3.371 2.505 1.00 0.00 C ATOM 125 SG CYS A 8 2.229 -2.201 3.887 1.00 0.00 S ATOM 0 H CYS A 8 4.146 -4.104 3.358 1.00 0.00 H new ATOM 0 HA CYS A 8 1.507 -5.149 3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.683 -3.094 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.993 -3.277 2.120 1.00 0.00 H new ATOM 130 N GLY A 9 3.168 -5.731 0.855 1.00 0.00 N ATOM 131 CA GLY A 9 3.155 -6.516 -0.348 1.00 0.00 C ATOM 132 C GLY A 9 2.450 -5.815 -1.493 1.00 0.00 C ATOM 133 O GLY A 9 1.633 -4.887 -1.282 1.00 0.00 O ATOM 0 H GLY A 9 4.028 -5.205 1.012 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.180 -6.742 -0.641 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.662 -7.468 -0.151 1.00 0.00 H new ATOM 137 N ALA A 10 2.747 -6.242 -2.694 1.00 0.00 N ATOM 138 CA ALA A 10 2.144 -5.693 -3.876 1.00 0.00 C ATOM 139 C ALA A 10 0.729 -6.222 -4.029 1.00 0.00 C ATOM 140 O ALA A 10 0.516 -7.352 -4.490 1.00 0.00 O ATOM 141 CB ALA A 10 2.982 -6.005 -5.111 1.00 0.00 C ATOM 0 H ALA A 10 3.420 -6.986 -2.878 1.00 0.00 H new ATOM 0 HA ALA A 10 2.100 -4.609 -3.774 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.504 -5.578 -5.993 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.977 -5.575 -4.994 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.066 -7.085 -5.231 1.00 0.00 H new ATOM 147 N PHE A 11 -0.209 -5.421 -3.571 1.00 0.00 N ATOM 148 CA PHE A 11 -1.642 -5.690 -3.620 1.00 0.00 C ATOM 149 C PHE A 11 -2.346 -4.522 -2.970 1.00 0.00 C ATOM 150 O PHE A 11 -3.461 -4.151 -3.340 1.00 0.00 O ATOM 151 CB PHE A 11 -2.026 -7.006 -2.900 1.00 0.00 C ATOM 152 CG PHE A 11 -3.493 -7.347 -3.002 1.00 0.00 C ATOM 153 CD1 PHE A 11 -4.319 -7.277 -1.892 1.00 0.00 C ATOM 154 CD2 PHE A 11 -4.047 -7.721 -4.216 1.00 0.00 C ATOM 155 CE1 PHE A 11 -5.664 -7.574 -1.992 1.00 0.00 C ATOM 156 CE2 PHE A 11 -5.392 -8.021 -4.318 1.00 0.00 C ATOM 157 CZ PHE A 11 -6.200 -7.945 -3.204 1.00 0.00 C ATOM 0 H PHE A 11 0.009 -4.525 -3.135 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.943 -5.811 -4.661 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.442 -7.824 -3.321 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.752 -6.927 -1.848 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.906 -6.987 -0.937 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.420 -7.779 -5.093 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.296 -7.515 -1.118 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.810 -8.315 -5.270 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.252 -8.176 -3.282 1.00 0.00 H new ATOM 167 N LEU A 12 -1.677 -3.943 -1.989 1.00 0.00 N ATOM 168 CA LEU A 12 -2.177 -2.760 -1.319 1.00 0.00 C ATOM 169 C LEU A 12 -1.816 -1.547 -2.131 1.00 0.00 C ATOM 170 O LEU A 12 -0.782 -1.532 -2.825 1.00 0.00 O ATOM 171 CB LEU A 12 -1.595 -2.607 0.109 1.00 0.00 C ATOM 172 CG LEU A 12 -2.088 -3.570 1.208 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.588 -3.453 1.408 1.00 0.00 C ATOM 174 CD2 LEU A 12 -1.688 -5.007 0.930 1.00 0.00 C ATOM 0 H LEU A 12 -0.780 -4.277 -1.638 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.259 -2.860 -1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.512 -2.709 0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.798 -1.590 0.443 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.597 -3.272 2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.906 -4.144 2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.837 -2.433 1.702 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.099 -3.697 0.477 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.057 -5.649 1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.118 -5.327 -0.019 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.602 -5.079 0.879 1.00 0.00 H new ATOM 186 N PHE A 13 -2.643 -0.555 -2.055 1.00 0.00 N ATOM 187 CA PHE A 13 -2.432 0.674 -2.759 1.00 0.00 C ATOM 188 C PHE A 13 -1.737 1.632 -1.830 1.00 0.00 C ATOM 189 O PHE A 13 -1.966 1.597 -0.611 1.00 0.00 O ATOM 190 CB PHE A 13 -3.775 1.268 -3.214 1.00 0.00 C ATOM 191 CG PHE A 13 -4.541 0.413 -4.195 1.00 0.00 C ATOM 192 CD1 PHE A 13 -5.334 -0.640 -3.759 1.00 0.00 C ATOM 193 CD2 PHE A 13 -4.473 0.671 -5.552 1.00 0.00 C ATOM 194 CE1 PHE A 13 -6.039 -1.413 -4.660 1.00 0.00 C ATOM 195 CE2 PHE A 13 -5.175 -0.099 -6.453 1.00 0.00 C ATOM 196 CZ PHE A 13 -5.959 -1.141 -6.008 1.00 0.00 C ATOM 0 H PHE A 13 -3.496 -0.573 -1.496 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.823 0.494 -3.645 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.398 1.437 -2.336 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.591 2.242 -3.667 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.400 -0.857 -2.703 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.862 1.486 -5.910 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.652 -2.230 -4.308 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.111 0.114 -7.510 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.510 -1.744 -6.715 1.00 0.00 H new ATOM 206 N CYS A 14 -0.895 2.458 -2.366 1.00 0.00 N ATOM 207 CA CYS A 14 -0.200 3.403 -1.558 1.00 0.00 C ATOM 208 C CYS A 14 -0.859 4.739 -1.705 1.00 0.00 C ATOM 209 O CYS A 14 -0.981 5.284 -2.809 1.00 0.00 O ATOM 210 CB CYS A 14 1.253 3.532 -1.957 1.00 0.00 C ATOM 211 SG CYS A 14 2.183 1.955 -2.063 1.00 0.00 S ATOM 0 H CYS A 14 -0.674 2.495 -3.361 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.236 3.054 -0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.303 4.030 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.753 4.181 -1.239 1.00 0.00 H new ATOM 216 N ILE A 15 -1.301 5.241 -0.627 1.00 0.00 N ATOM 217 CA ILE A 15 -1.923 6.515 -0.555 1.00 0.00 C ATOM 218 C ILE A 15 -1.289 7.205 0.601 1.00 0.00 C ATOM 219 O ILE A 15 -1.410 6.758 1.738 1.00 0.00 O ATOM 220 CB ILE A 15 -3.468 6.432 -0.358 1.00 0.00 C ATOM 221 CG1 ILE A 15 -4.132 5.680 -1.533 1.00 0.00 C ATOM 222 CG2 ILE A 15 -4.061 7.835 -0.213 1.00 0.00 C ATOM 223 CD1 ILE A 15 -5.640 5.534 -1.423 1.00 0.00 C ATOM 0 H ILE A 15 -1.242 4.765 0.273 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.784 7.051 -1.494 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.668 5.874 0.557 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.898 6.204 -2.460 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.689 4.687 -1.607 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.140 7.762 -0.076 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.618 8.330 0.652 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.848 8.415 -1.111 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.018 4.994 -2.291 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.887 4.981 -0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.099 6.522 -1.382 1.00 0.00 H new ATOM 235 N GLU A 16 -0.529 8.221 0.279 1.00 0.00 N ATOM 236 CA GLU A 16 0.247 9.011 1.209 1.00 0.00 C ATOM 237 C GLU A 16 1.356 8.177 1.844 1.00 0.00 C ATOM 238 O GLU A 16 1.871 8.502 2.903 1.00 0.00 O ATOM 239 CB GLU A 16 -0.649 9.615 2.256 1.00 0.00 C ATOM 240 CG GLU A 16 -1.608 10.666 1.735 1.00 0.00 C ATOM 241 CD GLU A 16 -0.884 11.820 1.114 1.00 0.00 C ATOM 242 OE1 GLU A 16 -0.376 12.686 1.854 1.00 0.00 O ATOM 243 OE2 GLU A 16 -0.798 11.888 -0.127 1.00 0.00 O ATOM 0 H GLU A 16 -0.428 8.537 -0.685 1.00 0.00 H new ATOM 0 HA GLU A 16 0.723 9.823 0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.225 8.818 2.727 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.028 10.061 3.033 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.275 10.217 0.999 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.232 11.026 2.553 1.00 0.00 H new ATOM 250 N GLY A 17 1.729 7.111 1.160 1.00 0.00 N ATOM 251 CA GLY A 17 2.759 6.218 1.649 1.00 0.00 C ATOM 252 C GLY A 17 2.186 5.124 2.522 1.00 0.00 C ATOM 253 O GLY A 17 2.890 4.185 2.917 1.00 0.00 O ATOM 0 H GLY A 17 1.331 6.843 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.284 5.772 0.804 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.495 6.788 2.216 1.00 0.00 H new ATOM 257 N ILE A 18 0.908 5.237 2.805 1.00 0.00 N ATOM 258 CA ILE A 18 0.217 4.302 3.658 1.00 0.00 C ATOM 259 C ILE A 18 -0.333 3.182 2.783 1.00 0.00 C ATOM 260 O ILE A 18 -0.867 3.451 1.693 1.00 0.00 O ATOM 261 CB ILE A 18 -0.983 4.987 4.395 1.00 0.00 C ATOM 262 CG1 ILE A 18 -0.577 6.335 5.045 1.00 0.00 C ATOM 263 CG2 ILE A 18 -1.580 4.054 5.450 1.00 0.00 C ATOM 264 CD1 ILE A 18 0.492 6.241 6.112 1.00 0.00 C ATOM 0 H ILE A 18 0.316 5.986 2.446 1.00 0.00 H new ATOM 0 HA ILE A 18 0.914 3.924 4.406 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.739 5.198 3.639 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.227 7.007 4.261 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.465 6.791 5.483 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -2.412 4.553 5.948 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.938 3.143 4.970 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.816 3.800 6.185 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.704 7.236 6.503 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.143 5.600 6.921 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.400 5.819 5.681 1.00 0.00 H new ATOM 276 N CYS A 19 -0.177 1.957 3.223 1.00 0.00 N ATOM 277 CA CYS A 19 -0.694 0.807 2.506 1.00 0.00 C ATOM 278 C CYS A 19 -2.163 0.642 2.841 1.00 0.00 C ATOM 279 O CYS A 19 -2.503 0.285 3.983 1.00 0.00 O ATOM 280 CB CYS A 19 -0.002 -0.461 2.968 1.00 0.00 C ATOM 281 SG CYS A 19 1.804 -0.404 3.064 1.00 0.00 S ATOM 0 H CYS A 19 0.311 1.725 4.088 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.530 0.966 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.388 -0.721 3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.283 -1.269 2.292 1.00 0.00 H new ATOM 286 N VAL A 20 -3.030 0.900 1.901 1.00 0.00 N ATOM 287 CA VAL A 20 -4.453 0.763 2.141 1.00 0.00 C ATOM 288 C VAL A 20 -5.142 0.029 0.997 1.00 0.00 C ATOM 289 O VAL A 20 -4.642 0.019 -0.132 1.00 0.00 O ATOM 290 CB VAL A 20 -5.163 2.139 2.359 1.00 0.00 C ATOM 291 CG1 VAL A 20 -4.726 2.785 3.655 1.00 0.00 C ATOM 292 CG2 VAL A 20 -4.902 3.079 1.194 1.00 0.00 C ATOM 0 H VAL A 20 -2.783 1.207 0.960 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.542 0.181 3.058 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.234 1.945 2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.238 3.740 3.776 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.976 2.131 4.490 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.649 2.951 3.634 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.407 4.028 1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.830 3.251 1.099 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.281 2.633 0.275 1.00 0.00 H new ATOM 302 N PRO A 21 -6.252 -0.663 1.281 1.00 0.00 N ATOM 303 CA PRO A 21 -7.087 -1.231 0.241 1.00 0.00 C ATOM 304 C PRO A 21 -7.915 -0.111 -0.375 1.00 0.00 C ATOM 305 O PRO A 21 -8.298 0.839 0.330 1.00 0.00 O ATOM 306 CB PRO A 21 -8.009 -2.217 0.989 1.00 0.00 C ATOM 307 CG PRO A 21 -7.498 -2.265 2.395 1.00 0.00 C ATOM 308 CD PRO A 21 -6.772 -0.974 2.620 1.00 0.00 C ATOM 0 HA PRO A 21 -6.523 -1.718 -0.555 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.046 -1.881 0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.981 -3.205 0.529 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.318 -2.379 3.104 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.832 -3.116 2.538 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.438 -0.193 2.988 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.971 -1.081 3.351 1.00 0.00 H new