USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 15:sc= 0.363 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 4.456 4.344 -1.490 1.00 0.00 N ATOM 14 CA CYS A 2 4.645 3.107 -0.758 1.00 0.00 C ATOM 15 C CYS A 2 6.080 3.096 -0.257 1.00 0.00 C ATOM 16 O CYS A 2 6.971 3.621 -0.940 1.00 0.00 O ATOM 17 CB CYS A 2 4.410 1.897 -1.686 1.00 0.00 C ATOM 18 SG CYS A 2 2.803 1.900 -2.583 1.00 0.00 S ATOM 0 HA CYS A 2 3.940 3.041 0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.217 1.858 -2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.475 0.985 -1.092 1.00 0.00 H new ATOM 23 N LYS A 3 6.320 2.566 0.920 1.00 0.00 N ATOM 24 CA LYS A 3 7.673 2.531 1.436 1.00 0.00 C ATOM 25 C LYS A 3 8.221 1.116 1.358 1.00 0.00 C ATOM 26 O LYS A 3 9.260 0.875 0.737 1.00 0.00 O ATOM 27 CB LYS A 3 7.718 3.056 2.877 1.00 0.00 C ATOM 28 CG LYS A 3 7.137 4.458 3.030 1.00 0.00 C ATOM 29 CD LYS A 3 7.147 4.939 4.474 1.00 0.00 C ATOM 30 CE LYS A 3 8.558 5.103 5.014 1.00 0.00 C ATOM 31 NZ LYS A 3 8.563 5.655 6.382 1.00 0.00 N ATOM 0 H LYS A 3 5.612 2.159 1.531 1.00 0.00 H new ATOM 0 HA LYS A 3 8.299 3.181 0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.169 2.371 3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.752 3.060 3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.708 5.153 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.114 4.467 2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.621 5.891 4.542 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.602 4.229 5.096 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.063 4.137 5.011 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.125 5.761 4.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.544 5.751 6.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.104 6.588 6.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.044 5.015 7.017 1.00 0.00 H new ATOM 45 N GLU A 4 7.507 0.186 1.959 1.00 0.00 N ATOM 46 CA GLU A 4 7.852 -1.203 1.960 1.00 0.00 C ATOM 47 C GLU A 4 6.619 -2.032 1.652 1.00 0.00 C ATOM 48 O GLU A 4 5.686 -2.111 2.445 1.00 0.00 O ATOM 49 CB GLU A 4 8.455 -1.600 3.286 1.00 0.00 C ATOM 50 CG GLU A 4 9.817 -0.971 3.543 1.00 0.00 C ATOM 51 CD GLU A 4 10.431 -1.354 4.861 1.00 0.00 C ATOM 52 OE1 GLU A 4 10.626 -0.471 5.716 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.772 -2.541 5.058 1.00 0.00 O ATOM 0 H GLU A 4 6.649 0.391 2.471 1.00 0.00 H new ATOM 0 HA GLU A 4 8.600 -1.387 1.189 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.774 -1.313 4.087 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.551 -2.685 3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.496 -1.260 2.741 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.718 0.114 3.502 1.00 0.00 H new ATOM 60 N TYR A 5 6.650 -2.651 0.512 1.00 0.00 N ATOM 61 CA TYR A 5 5.531 -3.419 -0.047 1.00 0.00 C ATOM 62 C TYR A 5 5.185 -4.607 0.828 1.00 0.00 C ATOM 63 O TYR A 5 4.009 -4.876 1.113 1.00 0.00 O ATOM 64 CB TYR A 5 5.918 -3.893 -1.445 1.00 0.00 C ATOM 65 CG TYR A 5 4.847 -4.645 -2.208 1.00 0.00 C ATOM 66 CD1 TYR A 5 4.961 -6.010 -2.423 1.00 0.00 C ATOM 67 CD2 TYR A 5 3.734 -3.994 -2.721 1.00 0.00 C ATOM 68 CE1 TYR A 5 4.005 -6.705 -3.125 1.00 0.00 C ATOM 69 CE2 TYR A 5 2.770 -4.684 -3.423 1.00 0.00 C ATOM 70 CZ TYR A 5 2.912 -6.039 -3.624 1.00 0.00 C ATOM 71 OH TYR A 5 1.955 -6.729 -4.318 1.00 0.00 O ATOM 0 H TYR A 5 7.473 -2.648 -0.091 1.00 0.00 H new ATOM 0 HA TYR A 5 4.649 -2.780 -0.094 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.214 -3.024 -2.033 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.795 -4.535 -1.360 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.818 -6.538 -2.031 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.622 -2.931 -2.568 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.113 -7.768 -3.283 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.907 -4.165 -3.814 1.00 0.00 H new ATOM 0 HH TYR A 5 2.070 -7.690 -4.166 1.00 0.00 H new ATOM 81 N TRP A 6 6.215 -5.276 1.282 1.00 0.00 N ATOM 82 CA TRP A 6 6.090 -6.488 2.113 1.00 0.00 C ATOM 83 C TRP A 6 5.327 -6.195 3.427 1.00 0.00 C ATOM 84 O TRP A 6 4.677 -7.076 3.995 1.00 0.00 O ATOM 85 CB TRP A 6 7.482 -7.104 2.418 1.00 0.00 C ATOM 86 CG TRP A 6 8.271 -6.400 3.489 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.927 -5.213 3.391 1.00 0.00 C ATOM 88 CD2 TRP A 6 8.491 -6.870 4.827 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.509 -4.899 4.596 1.00 0.00 N ATOM 90 CE2 TRP A 6 9.262 -5.905 5.488 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.097 -8.015 5.528 1.00 0.00 C ATOM 92 CZ2 TRP A 6 9.649 -6.046 6.817 1.00 0.00 C ATOM 93 CZ3 TRP A 6 8.485 -8.156 6.846 1.00 0.00 C ATOM 94 CH2 TRP A 6 9.251 -7.174 7.477 1.00 0.00 C ATOM 0 H TRP A 6 7.181 -5.007 1.094 1.00 0.00 H new ATOM 0 HA TRP A 6 5.512 -7.215 1.542 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.345 -8.144 2.714 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.069 -7.109 1.500 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.983 -4.607 2.499 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.040 -4.051 4.793 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.500 -8.775 5.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 10.243 -5.290 7.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.192 -9.038 7.396 1.00 0.00 H new ATOM 0 HH2 TRP A 6 9.535 -7.309 8.510 1.00 0.00 H new ATOM 105 N GLU A 7 5.395 -4.953 3.868 1.00 0.00 N ATOM 106 CA GLU A 7 4.738 -4.491 5.073 1.00 0.00 C ATOM 107 C GLU A 7 3.282 -4.187 4.827 1.00 0.00 C ATOM 108 O GLU A 7 2.472 -4.150 5.751 1.00 0.00 O ATOM 109 CB GLU A 7 5.441 -3.235 5.560 1.00 0.00 C ATOM 110 CG GLU A 7 6.691 -3.498 6.352 1.00 0.00 C ATOM 111 CD GLU A 7 6.358 -3.999 7.726 1.00 0.00 C ATOM 112 OE1 GLU A 7 6.399 -3.192 8.673 1.00 0.00 O ATOM 113 OE2 GLU A 7 5.989 -5.176 7.886 1.00 0.00 O ATOM 0 H GLU A 7 5.920 -4.223 3.387 1.00 0.00 H new ATOM 0 HA GLU A 7 4.793 -5.280 5.823 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.693 -2.616 4.699 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.749 -2.660 6.175 1.00 0.00 H new ATOM 0 HG2 GLU A 7 7.308 -4.231 5.833 1.00 0.00 H new ATOM 0 HG3 GLU A 7 7.278 -2.583 6.427 1.00 0.00 H new ATOM 120 N CYS A 8 2.954 -3.995 3.599 1.00 0.00 N ATOM 121 CA CYS A 8 1.656 -3.575 3.229 1.00 0.00 C ATOM 122 C CYS A 8 0.783 -4.725 2.722 1.00 0.00 C ATOM 123 O CYS A 8 -0.415 -4.797 3.032 1.00 0.00 O ATOM 124 CB CYS A 8 1.800 -2.467 2.217 1.00 0.00 C ATOM 125 SG CYS A 8 2.735 -1.027 2.850 1.00 0.00 S ATOM 0 H CYS A 8 3.591 -4.128 2.814 1.00 0.00 H new ATOM 0 HA CYS A 8 1.130 -3.203 4.108 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.302 -2.856 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.809 -2.139 1.904 1.00 0.00 H new ATOM 130 N GLY A 9 1.358 -5.619 1.970 1.00 0.00 N ATOM 131 CA GLY A 9 0.599 -6.747 1.478 1.00 0.00 C ATOM 132 C GLY A 9 0.708 -6.904 -0.007 1.00 0.00 C ATOM 133 O GLY A 9 1.784 -6.716 -0.571 1.00 0.00 O ATOM 0 H GLY A 9 2.337 -5.596 1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.950 -7.657 1.964 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.449 -6.624 1.752 1.00 0.00 H new ATOM 137 N ALA A 10 -0.388 -7.248 -0.645 1.00 0.00 N ATOM 138 CA ALA A 10 -0.413 -7.445 -2.080 1.00 0.00 C ATOM 139 C ALA A 10 -1.251 -6.378 -2.768 1.00 0.00 C ATOM 140 O ALA A 10 -2.455 -6.276 -2.506 1.00 0.00 O ATOM 141 CB ALA A 10 -0.948 -8.823 -2.410 1.00 0.00 C ATOM 0 H ALA A 10 -1.286 -7.399 -0.186 1.00 0.00 H new ATOM 0 HA ALA A 10 0.609 -7.362 -2.449 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.962 -8.959 -3.491 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.307 -9.580 -1.957 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.960 -8.924 -2.019 1.00 0.00 H new ATOM 147 N PHE A 11 -0.595 -5.605 -3.643 1.00 0.00 N ATOM 148 CA PHE A 11 -1.192 -4.513 -4.439 1.00 0.00 C ATOM 149 C PHE A 11 -2.052 -3.575 -3.600 1.00 0.00 C ATOM 150 O PHE A 11 -3.255 -3.808 -3.381 1.00 0.00 O ATOM 151 CB PHE A 11 -1.947 -5.042 -5.663 1.00 0.00 C ATOM 152 CG PHE A 11 -1.075 -5.815 -6.621 1.00 0.00 C ATOM 153 CD1 PHE A 11 -0.175 -5.160 -7.444 1.00 0.00 C ATOM 154 CD2 PHE A 11 -1.160 -7.194 -6.702 1.00 0.00 C ATOM 155 CE1 PHE A 11 0.620 -5.862 -8.328 1.00 0.00 C ATOM 156 CE2 PHE A 11 -0.367 -7.902 -7.583 1.00 0.00 C ATOM 157 CZ PHE A 11 0.525 -7.235 -8.396 1.00 0.00 C ATOM 0 H PHE A 11 0.401 -5.723 -3.826 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.359 -3.915 -4.809 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.762 -5.683 -5.328 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.399 -4.203 -6.192 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.094 -4.084 -7.394 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.856 -7.723 -6.068 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.315 -5.336 -8.965 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.445 -8.978 -7.635 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.148 -7.787 -9.084 1.00 0.00 H new ATOM 167 N LEU A 12 -1.438 -2.537 -3.111 1.00 0.00 N ATOM 168 CA LEU A 12 -2.088 -1.636 -2.204 1.00 0.00 C ATOM 169 C LEU A 12 -2.158 -0.260 -2.787 1.00 0.00 C ATOM 170 O LEU A 12 -1.465 0.067 -3.767 1.00 0.00 O ATOM 171 CB LEU A 12 -1.342 -1.541 -0.848 1.00 0.00 C ATOM 172 CG LEU A 12 -1.044 -2.839 -0.089 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.266 -3.717 0.027 1.00 0.00 C ATOM 174 CD2 LEU A 12 0.144 -3.582 -0.683 1.00 0.00 C ATOM 0 H LEU A 12 -0.473 -2.291 -3.330 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.089 -2.034 -2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.393 -1.035 -1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.928 -0.899 -0.191 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.763 -2.559 0.926 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.011 -4.626 0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.050 -3.181 0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.622 -3.979 -0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.322 -4.496 -0.116 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.067 -3.835 -1.722 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.030 -2.948 -0.637 1.00 0.00 H new ATOM 186 N PHE A 13 -2.996 0.533 -2.216 1.00 0.00 N ATOM 187 CA PHE A 13 -3.075 1.901 -2.557 1.00 0.00 C ATOM 188 C PHE A 13 -2.359 2.626 -1.438 1.00 0.00 C ATOM 189 O PHE A 13 -2.773 2.555 -0.284 1.00 0.00 O ATOM 190 CB PHE A 13 -4.538 2.346 -2.657 1.00 0.00 C ATOM 191 CG PHE A 13 -4.711 3.738 -3.190 1.00 0.00 C ATOM 192 CD1 PHE A 13 -4.851 3.952 -4.550 1.00 0.00 C ATOM 193 CD2 PHE A 13 -4.728 4.830 -2.338 1.00 0.00 C ATOM 194 CE1 PHE A 13 -5.004 5.225 -5.050 1.00 0.00 C ATOM 195 CE2 PHE A 13 -4.881 6.104 -2.833 1.00 0.00 C ATOM 196 CZ PHE A 13 -5.018 6.302 -4.189 1.00 0.00 C ATOM 0 H PHE A 13 -3.652 0.242 -1.491 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.624 2.112 -3.527 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.077 1.651 -3.301 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.995 2.285 -1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.840 3.110 -5.227 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.620 4.679 -1.274 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.113 5.380 -6.113 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.894 6.948 -2.159 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.137 7.302 -4.579 1.00 0.00 H new ATOM 206 N CYS A 14 -1.285 3.258 -1.738 1.00 0.00 N ATOM 207 CA CYS A 14 -0.516 3.870 -0.703 1.00 0.00 C ATOM 208 C CYS A 14 -0.772 5.347 -0.664 1.00 0.00 C ATOM 209 O CYS A 14 -0.762 6.023 -1.692 1.00 0.00 O ATOM 210 CB CYS A 14 0.955 3.603 -0.899 1.00 0.00 C ATOM 211 SG CYS A 14 1.387 1.847 -1.133 1.00 0.00 S ATOM 0 H CYS A 14 -0.915 3.369 -2.682 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.821 3.435 0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.300 4.166 -1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.498 3.984 -0.034 1.00 0.00 H new ATOM 216 N ILE A 15 -1.013 5.836 0.502 1.00 0.00 N ATOM 217 CA ILE A 15 -1.264 7.208 0.715 1.00 0.00 C ATOM 218 C ILE A 15 -0.412 7.712 1.860 1.00 0.00 C ATOM 219 O ILE A 15 -0.599 7.342 3.027 1.00 0.00 O ATOM 220 CB ILE A 15 -2.778 7.525 0.914 1.00 0.00 C ATOM 221 CG1 ILE A 15 -2.987 9.021 1.241 1.00 0.00 C ATOM 222 CG2 ILE A 15 -3.427 6.604 1.955 1.00 0.00 C ATOM 223 CD1 ILE A 15 -4.433 9.428 1.428 1.00 0.00 C ATOM 0 H ILE A 15 -1.040 5.274 1.352 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.980 7.746 -0.189 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.287 7.322 -0.028 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.435 9.262 2.150 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.556 9.619 0.438 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.481 6.861 2.061 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.337 5.567 1.630 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.925 6.729 2.914 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.485 10.493 1.654 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.990 9.224 0.513 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.867 8.861 2.251 1.00 0.00 H new ATOM 235 N GLU A 16 0.596 8.455 1.474 1.00 0.00 N ATOM 236 CA GLU A 16 1.544 9.119 2.353 1.00 0.00 C ATOM 237 C GLU A 16 2.393 8.106 3.154 1.00 0.00 C ATOM 238 O GLU A 16 2.992 8.427 4.177 1.00 0.00 O ATOM 239 CB GLU A 16 0.806 10.073 3.263 1.00 0.00 C ATOM 240 CG GLU A 16 1.658 11.207 3.727 1.00 0.00 C ATOM 241 CD GLU A 16 0.941 12.125 4.668 1.00 0.00 C ATOM 242 OE1 GLU A 16 1.132 12.017 5.899 1.00 0.00 O ATOM 243 OE2 GLU A 16 0.154 12.971 4.193 1.00 0.00 O ATOM 0 H GLU A 16 0.793 8.626 0.488 1.00 0.00 H new ATOM 0 HA GLU A 16 2.244 9.689 1.742 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.063 10.469 2.738 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.434 9.526 4.129 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.546 10.810 4.220 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.000 11.776 2.862 1.00 0.00 H new ATOM 250 N GLY A 17 2.465 6.905 2.657 1.00 0.00 N ATOM 251 CA GLY A 17 3.249 5.881 3.305 1.00 0.00 C ATOM 252 C GLY A 17 2.384 4.869 4.001 1.00 0.00 C ATOM 253 O GLY A 17 2.876 3.859 4.501 1.00 0.00 O ATOM 0 H GLY A 17 1.992 6.606 1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.872 5.378 2.565 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.922 6.342 4.028 1.00 0.00 H new ATOM 257 N ILE A 18 1.108 5.148 4.058 1.00 0.00 N ATOM 258 CA ILE A 18 0.155 4.242 4.633 1.00 0.00 C ATOM 259 C ILE A 18 -0.471 3.470 3.496 1.00 0.00 C ATOM 260 O ILE A 18 -1.044 4.060 2.577 1.00 0.00 O ATOM 261 CB ILE A 18 -0.952 4.990 5.440 1.00 0.00 C ATOM 262 CG1 ILE A 18 -0.318 5.810 6.580 1.00 0.00 C ATOM 263 CG2 ILE A 18 -1.984 3.997 5.994 1.00 0.00 C ATOM 264 CD1 ILE A 18 -1.310 6.595 7.420 1.00 0.00 C ATOM 0 H ILE A 18 0.701 6.014 3.705 1.00 0.00 H new ATOM 0 HA ILE A 18 0.662 3.581 5.335 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.469 5.674 4.767 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.236 5.134 7.232 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.405 6.504 6.152 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -2.747 4.539 6.553 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.452 3.460 5.169 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.487 3.286 6.654 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.776 7.142 8.197 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.847 7.299 6.785 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.020 5.908 7.881 1.00 0.00 H new ATOM 276 N CYS A 19 -0.314 2.192 3.516 1.00 0.00 N ATOM 277 CA CYS A 19 -0.844 1.371 2.474 1.00 0.00 C ATOM 278 C CYS A 19 -2.214 0.886 2.862 1.00 0.00 C ATOM 279 O CYS A 19 -2.374 0.206 3.880 1.00 0.00 O ATOM 280 CB CYS A 19 0.050 0.175 2.250 1.00 0.00 C ATOM 281 SG CYS A 19 1.813 0.560 2.006 1.00 0.00 S ATOM 0 H CYS A 19 0.182 1.685 4.249 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.901 1.960 1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.044 -0.494 3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.311 -0.370 1.378 1.00 0.00 H new ATOM 286 N VAL A 20 -3.192 1.236 2.100 1.00 0.00 N ATOM 287 CA VAL A 20 -4.520 0.757 2.332 1.00 0.00 C ATOM 288 C VAL A 20 -4.813 -0.315 1.289 1.00 0.00 C ATOM 289 O VAL A 20 -4.165 -0.325 0.223 1.00 0.00 O ATOM 290 CB VAL A 20 -5.581 1.902 2.277 1.00 0.00 C ATOM 291 CG1 VAL A 20 -5.268 2.981 3.307 1.00 0.00 C ATOM 292 CG2 VAL A 20 -5.682 2.507 0.890 1.00 0.00 C ATOM 0 H VAL A 20 -3.099 1.861 1.299 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.585 0.341 3.338 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.548 1.460 2.518 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.020 3.768 3.250 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.275 2.544 4.305 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.284 3.404 3.103 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.430 3.300 0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.716 2.921 0.602 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.973 1.736 0.177 1.00 0.00 H new ATOM 302 N PRO A 21 -5.710 -1.263 1.576 1.00 0.00 N ATOM 303 CA PRO A 21 -6.062 -2.309 0.621 1.00 0.00 C ATOM 304 C PRO A 21 -6.659 -1.697 -0.634 1.00 0.00 C ATOM 305 O PRO A 21 -7.643 -0.956 -0.556 1.00 0.00 O ATOM 306 CB PRO A 21 -7.115 -3.144 1.361 1.00 0.00 C ATOM 307 CG PRO A 21 -6.918 -2.823 2.801 1.00 0.00 C ATOM 308 CD PRO A 21 -6.459 -1.401 2.841 1.00 0.00 C ATOM 0 HA PRO A 21 -5.202 -2.899 0.303 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.123 -2.888 1.034 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.979 -4.209 1.172 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.845 -2.951 3.361 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.179 -3.485 3.252 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.298 -0.707 2.892 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.828 -1.204 3.708 1.00 0.00 H new