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 180:sc= 0.881 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 6.023 3.874 -1.766 1.00 0.00 N ATOM 14 CA CYS A 2 5.917 2.874 -0.736 1.00 0.00 C ATOM 15 C CYS A 2 7.307 2.553 -0.206 1.00 0.00 C ATOM 16 O CYS A 2 8.266 2.449 -0.980 1.00 0.00 O ATOM 17 CB CYS A 2 5.240 1.622 -1.284 1.00 0.00 C ATOM 18 SG CYS A 2 3.599 1.933 -2.029 1.00 0.00 S ATOM 0 HA CYS A 2 5.305 3.254 0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.889 1.169 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.130 0.897 -0.477 1.00 0.00 H new ATOM 23 N LYS A 3 7.419 2.430 1.097 1.00 0.00 N ATOM 24 CA LYS A 3 8.688 2.147 1.739 1.00 0.00 C ATOM 25 C LYS A 3 8.992 0.656 1.634 1.00 0.00 C ATOM 26 O LYS A 3 10.027 0.250 1.101 1.00 0.00 O ATOM 27 CB LYS A 3 8.598 2.550 3.216 1.00 0.00 C ATOM 28 CG LYS A 3 9.872 2.365 4.018 1.00 0.00 C ATOM 29 CD LYS A 3 9.607 2.598 5.491 1.00 0.00 C ATOM 30 CE LYS A 3 10.857 2.417 6.329 1.00 0.00 C ATOM 31 NZ LYS A 3 10.563 2.520 7.776 1.00 0.00 N ATOM 0 H LYS A 3 6.635 2.523 1.743 1.00 0.00 H new ATOM 0 HA LYS A 3 9.483 2.710 1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.302 3.598 3.272 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.805 1.969 3.686 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.261 1.358 3.867 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.635 3.058 3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.218 3.606 5.634 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.837 1.907 5.834 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.301 1.445 6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.594 3.171 6.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.441 2.391 8.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.162 3.457 7.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.879 1.784 8.045 1.00 0.00 H new ATOM 45 N GLU A 4 8.071 -0.147 2.118 1.00 0.00 N ATOM 46 CA GLU A 4 8.186 -1.564 2.096 1.00 0.00 C ATOM 47 C GLU A 4 6.873 -2.159 1.672 1.00 0.00 C ATOM 48 O GLU A 4 5.903 -2.186 2.435 1.00 0.00 O ATOM 49 CB GLU A 4 8.560 -2.098 3.452 1.00 0.00 C ATOM 50 CG GLU A 4 9.950 -1.712 3.931 1.00 0.00 C ATOM 51 CD GLU A 4 10.276 -2.261 5.293 1.00 0.00 C ATOM 52 OE1 GLU A 4 10.462 -1.464 6.248 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.374 -3.496 5.442 1.00 0.00 O ATOM 0 H GLU A 4 7.207 0.188 2.545 1.00 0.00 H new ATOM 0 HA GLU A 4 8.971 -1.837 1.391 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.830 -1.744 4.180 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.488 -3.185 3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.688 -2.072 3.214 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.031 -0.625 3.954 1.00 0.00 H new ATOM 60 N TYR A 5 6.858 -2.625 0.474 1.00 0.00 N ATOM 61 CA TYR A 5 5.682 -3.207 -0.158 1.00 0.00 C ATOM 62 C TYR A 5 5.272 -4.447 0.603 1.00 0.00 C ATOM 63 O TYR A 5 4.136 -4.599 0.992 1.00 0.00 O ATOM 64 CB TYR A 5 6.034 -3.539 -1.605 1.00 0.00 C ATOM 65 CG TYR A 5 4.907 -3.964 -2.514 1.00 0.00 C ATOM 66 CD1 TYR A 5 3.944 -3.057 -2.929 1.00 0.00 C ATOM 67 CD2 TYR A 5 4.850 -5.254 -3.019 1.00 0.00 C ATOM 68 CE1 TYR A 5 2.960 -3.423 -3.816 1.00 0.00 C ATOM 69 CE2 TYR A 5 3.862 -5.631 -3.897 1.00 0.00 C ATOM 70 CZ TYR A 5 2.923 -4.710 -4.296 1.00 0.00 C ATOM 71 OH TYR A 5 1.959 -5.073 -5.196 1.00 0.00 O ATOM 0 H TYR A 5 7.680 -2.621 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 5 4.844 -2.510 -0.146 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.510 -2.663 -2.045 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.778 -4.335 -1.596 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.967 -2.046 -2.549 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.595 -5.975 -2.717 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.220 -2.703 -4.134 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.824 -6.644 -4.271 1.00 0.00 H new ATOM 0 HH TYR A 5 2.074 -6.016 -5.436 1.00 0.00 H new ATOM 81 N TRP A 6 6.253 -5.264 0.886 1.00 0.00 N ATOM 82 CA TRP A 6 6.078 -6.516 1.627 1.00 0.00 C ATOM 83 C TRP A 6 5.510 -6.299 3.038 1.00 0.00 C ATOM 84 O TRP A 6 4.804 -7.156 3.561 1.00 0.00 O ATOM 85 CB TRP A 6 7.402 -7.294 1.688 1.00 0.00 C ATOM 86 CG TRP A 6 8.579 -6.457 2.095 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.917 -6.059 3.352 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.577 -5.918 1.222 1.00 0.00 C ATOM 89 NE1 TRP A 6 10.048 -5.282 3.309 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.476 -5.186 2.016 1.00 0.00 C ATOM 91 CE3 TRP A 6 9.790 -5.980 -0.156 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.570 -4.522 1.481 1.00 0.00 C ATOM 93 CZ3 TRP A 6 10.878 -5.322 -0.686 1.00 0.00 C ATOM 94 CH2 TRP A 6 11.755 -4.603 0.131 1.00 0.00 C ATOM 0 H TRP A 6 7.219 -5.088 0.609 1.00 0.00 H new ATOM 0 HA TRP A 6 5.341 -7.106 1.082 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.295 -8.120 2.391 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.601 -7.732 0.710 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.376 -6.316 4.250 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.497 -4.846 4.114 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.116 -6.532 -0.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.249 -3.963 2.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.056 -5.362 -1.750 1.00 0.00 H new ATOM 0 HH2 TRP A 6 12.599 -4.100 -0.317 1.00 0.00 H new ATOM 105 N GLU A 7 5.803 -5.151 3.638 1.00 0.00 N ATOM 106 CA GLU A 7 5.317 -4.856 4.981 1.00 0.00 C ATOM 107 C GLU A 7 3.821 -4.672 4.957 1.00 0.00 C ATOM 108 O GLU A 7 3.089 -5.210 5.793 1.00 0.00 O ATOM 109 CB GLU A 7 5.996 -3.617 5.569 1.00 0.00 C ATOM 110 CG GLU A 7 5.541 -3.290 6.984 1.00 0.00 C ATOM 111 CD GLU A 7 6.179 -2.050 7.538 1.00 0.00 C ATOM 112 OE1 GLU A 7 5.602 -0.952 7.402 1.00 0.00 O ATOM 113 OE2 GLU A 7 7.262 -2.147 8.139 1.00 0.00 O ATOM 0 H GLU A 7 6.371 -4.414 3.220 1.00 0.00 H new ATOM 0 HA GLU A 7 5.567 -5.702 5.622 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.075 -3.769 5.569 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.795 -2.762 4.924 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.458 -3.168 6.991 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.771 -4.132 7.637 1.00 0.00 H new ATOM 120 N CYS A 8 3.385 -3.950 3.987 1.00 0.00 N ATOM 121 CA CYS A 8 1.998 -3.656 3.804 1.00 0.00 C ATOM 122 C CYS A 8 1.270 -4.844 3.203 1.00 0.00 C ATOM 123 O CYS A 8 0.143 -5.163 3.585 1.00 0.00 O ATOM 124 CB CYS A 8 1.867 -2.447 2.909 1.00 0.00 C ATOM 125 SG CYS A 8 2.656 -0.939 3.570 1.00 0.00 S ATOM 0 H CYS A 8 3.992 -3.535 3.280 1.00 0.00 H new ATOM 0 HA CYS A 8 1.544 -3.445 4.772 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.306 -2.678 1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.809 -2.246 2.741 1.00 0.00 H new ATOM 130 N GLY A 9 1.919 -5.486 2.289 1.00 0.00 N ATOM 131 CA GLY A 9 1.360 -6.613 1.627 1.00 0.00 C ATOM 132 C GLY A 9 1.393 -6.405 0.147 1.00 0.00 C ATOM 133 O GLY A 9 1.592 -5.273 -0.322 1.00 0.00 O ATOM 0 H GLY A 9 2.859 -5.240 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.918 -7.512 1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.333 -6.767 1.958 1.00 0.00 H new ATOM 137 N ALA A 10 1.194 -7.445 -0.596 1.00 0.00 N ATOM 138 CA ALA A 10 1.211 -7.337 -2.020 1.00 0.00 C ATOM 139 C ALA A 10 -0.112 -6.780 -2.510 1.00 0.00 C ATOM 140 O ALA A 10 -1.169 -7.068 -1.935 1.00 0.00 O ATOM 141 CB ALA A 10 1.510 -8.681 -2.655 1.00 0.00 C ATOM 0 H ALA A 10 1.017 -8.384 -0.239 1.00 0.00 H new ATOM 0 HA ALA A 10 2.004 -6.650 -2.315 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.518 -8.577 -3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.484 -9.035 -2.317 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.743 -9.399 -2.365 1.00 0.00 H new ATOM 147 N PHE A 11 -0.039 -5.949 -3.540 1.00 0.00 N ATOM 148 CA PHE A 11 -1.194 -5.318 -4.181 1.00 0.00 C ATOM 149 C PHE A 11 -1.853 -4.285 -3.275 1.00 0.00 C ATOM 150 O PHE A 11 -3.042 -3.969 -3.401 1.00 0.00 O ATOM 151 CB PHE A 11 -2.182 -6.366 -4.729 1.00 0.00 C ATOM 152 CG PHE A 11 -1.536 -7.270 -5.741 1.00 0.00 C ATOM 153 CD1 PHE A 11 -1.014 -8.497 -5.361 1.00 0.00 C ATOM 154 CD2 PHE A 11 -1.415 -6.878 -7.060 1.00 0.00 C ATOM 155 CE1 PHE A 11 -0.388 -9.311 -6.274 1.00 0.00 C ATOM 156 CE2 PHE A 11 -0.794 -7.694 -7.981 1.00 0.00 C ATOM 157 CZ PHE A 11 -0.278 -8.911 -7.585 1.00 0.00 C ATOM 0 H PHE A 11 0.848 -5.685 -3.968 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.830 -4.764 -5.046 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.572 -6.964 -3.905 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.032 -5.859 -5.185 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.101 -8.817 -4.333 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.811 -5.923 -7.373 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.017 -10.263 -5.963 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.711 -7.381 -9.011 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.212 -9.549 -8.305 1.00 0.00 H new ATOM 167 N LEU A 12 -1.067 -3.756 -2.373 1.00 0.00 N ATOM 168 CA LEU A 12 -1.478 -2.654 -1.545 1.00 0.00 C ATOM 169 C LEU A 12 -1.105 -1.365 -2.245 1.00 0.00 C ATOM 170 O LEU A 12 -0.141 -1.328 -3.011 1.00 0.00 O ATOM 171 CB LEU A 12 -0.812 -2.704 -0.152 1.00 0.00 C ATOM 172 CG LEU A 12 -1.527 -3.493 0.973 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.835 -2.834 1.337 1.00 0.00 C ATOM 174 CD2 LEU A 12 -1.770 -4.940 0.590 1.00 0.00 C ATOM 0 H LEU A 12 -0.117 -4.081 -2.192 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.556 -2.713 -1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.185 -3.128 -0.274 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.682 -1.678 0.192 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.864 -3.483 1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.321 -3.404 2.129 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.646 -1.818 1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.483 -2.804 0.461 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.273 -5.454 1.409 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.395 -4.980 -0.302 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.817 -5.428 0.387 1.00 0.00 H new ATOM 186 N PHE A 13 -1.871 -0.341 -2.017 1.00 0.00 N ATOM 187 CA PHE A 13 -1.604 0.954 -2.587 1.00 0.00 C ATOM 188 C PHE A 13 -1.277 1.894 -1.471 1.00 0.00 C ATOM 189 O PHE A 13 -1.843 1.778 -0.386 1.00 0.00 O ATOM 190 CB PHE A 13 -2.802 1.455 -3.400 1.00 0.00 C ATOM 191 CG PHE A 13 -3.068 0.636 -4.631 1.00 0.00 C ATOM 192 CD1 PHE A 13 -2.454 0.958 -5.821 1.00 0.00 C ATOM 193 CD2 PHE A 13 -3.918 -0.455 -4.600 1.00 0.00 C ATOM 194 CE1 PHE A 13 -2.679 0.214 -6.956 1.00 0.00 C ATOM 195 CE2 PHE A 13 -4.145 -1.201 -5.735 1.00 0.00 C ATOM 196 CZ PHE A 13 -3.527 -0.866 -6.912 1.00 0.00 C ATOM 0 H PHE A 13 -2.703 -0.376 -1.428 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.761 0.891 -3.275 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.690 1.448 -2.768 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.627 2.491 -3.692 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.787 1.806 -5.864 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.409 -0.724 -3.676 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.189 0.479 -7.881 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.811 -2.051 -5.698 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.706 -1.450 -7.803 1.00 0.00 H new ATOM 206 N CYS A 14 -0.369 2.781 -1.698 1.00 0.00 N ATOM 207 CA CYS A 14 0.056 3.667 -0.666 1.00 0.00 C ATOM 208 C CYS A 14 -0.483 5.054 -0.902 1.00 0.00 C ATOM 209 O CYS A 14 -0.429 5.586 -2.020 1.00 0.00 O ATOM 210 CB CYS A 14 1.572 3.697 -0.586 1.00 0.00 C ATOM 211 SG CYS A 14 2.344 2.043 -0.437 1.00 0.00 S ATOM 0 H CYS A 14 0.097 2.913 -2.596 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.336 3.302 0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.963 4.190 -1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.868 4.303 0.270 1.00 0.00 H new ATOM 216 N ILE A 15 -1.004 5.619 0.131 1.00 0.00 N ATOM 217 CA ILE A 15 -1.534 6.932 0.125 1.00 0.00 C ATOM 218 C ILE A 15 -1.252 7.552 1.479 1.00 0.00 C ATOM 219 O ILE A 15 -1.672 7.032 2.516 1.00 0.00 O ATOM 220 CB ILE A 15 -3.057 6.957 -0.232 1.00 0.00 C ATOM 221 CG1 ILE A 15 -3.626 8.388 -0.180 1.00 0.00 C ATOM 222 CG2 ILE A 15 -3.870 5.993 0.635 1.00 0.00 C ATOM 223 CD1 ILE A 15 -5.084 8.488 -0.591 1.00 0.00 C ATOM 0 H ILE A 15 -1.074 5.158 1.038 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.052 7.519 -0.657 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.148 6.606 -1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.517 8.775 0.833 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.031 9.029 -0.831 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.921 6.046 0.350 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.505 4.976 0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.764 6.269 1.684 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.409 9.526 -0.528 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.198 8.134 -1.615 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.692 7.876 0.075 1.00 0.00 H new ATOM 235 N GLU A 16 -0.429 8.580 1.459 1.00 0.00 N ATOM 236 CA GLU A 16 -0.004 9.326 2.635 1.00 0.00 C ATOM 237 C GLU A 16 0.794 8.455 3.614 1.00 0.00 C ATOM 238 O GLU A 16 0.893 8.758 4.805 1.00 0.00 O ATOM 239 CB GLU A 16 -1.192 9.946 3.323 1.00 0.00 C ATOM 240 CG GLU A 16 -1.855 11.073 2.556 1.00 0.00 C ATOM 241 CD GLU A 16 -3.000 11.696 3.318 1.00 0.00 C ATOM 242 OE1 GLU A 16 -4.163 11.304 3.092 1.00 0.00 O ATOM 243 OE2 GLU A 16 -2.756 12.588 4.162 1.00 0.00 O ATOM 0 H GLU A 16 -0.021 8.935 0.594 1.00 0.00 H new ATOM 0 HA GLU A 16 0.661 10.119 2.294 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.932 9.168 3.510 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.875 10.324 4.295 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.114 11.839 2.330 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.222 10.693 1.603 1.00 0.00 H new ATOM 250 N GLY A 17 1.377 7.404 3.104 1.00 0.00 N ATOM 251 CA GLY A 17 2.164 6.512 3.925 1.00 0.00 C ATOM 252 C GLY A 17 1.344 5.351 4.420 1.00 0.00 C ATOM 253 O GLY A 17 1.862 4.419 5.044 1.00 0.00 O ATOM 0 H GLY A 17 1.324 7.140 2.120 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.013 6.141 3.351 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.570 7.061 4.775 1.00 0.00 H new ATOM 257 N ILE A 18 0.082 5.377 4.111 1.00 0.00 N ATOM 258 CA ILE A 18 -0.829 4.353 4.532 1.00 0.00 C ATOM 259 C ILE A 18 -1.051 3.415 3.372 1.00 0.00 C ATOM 260 O ILE A 18 -1.407 3.853 2.277 1.00 0.00 O ATOM 261 CB ILE A 18 -2.200 4.954 4.944 1.00 0.00 C ATOM 262 CG1 ILE A 18 -2.015 6.049 6.001 1.00 0.00 C ATOM 263 CG2 ILE A 18 -3.132 3.857 5.468 1.00 0.00 C ATOM 264 CD1 ILE A 18 -3.301 6.754 6.377 1.00 0.00 C ATOM 0 H ILE A 18 -0.349 6.116 3.555 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.403 3.836 5.392 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.656 5.402 4.061 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.578 5.607 6.896 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.303 6.785 5.628 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.088 4.297 5.752 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.292 3.113 4.688 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.680 3.380 6.337 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.092 7.515 7.129 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -3.729 7.226 5.493 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -4.008 6.030 6.781 1.00 0.00 H new ATOM 276 N CYS A 19 -0.801 2.163 3.581 1.00 0.00 N ATOM 277 CA CYS A 19 -1.056 1.190 2.570 1.00 0.00 C ATOM 278 C CYS A 19 -2.479 0.684 2.729 1.00 0.00 C ATOM 279 O CYS A 19 -2.810 0.021 3.712 1.00 0.00 O ATOM 280 CB CYS A 19 -0.065 0.042 2.665 1.00 0.00 C ATOM 281 SG CYS A 19 1.692 0.549 2.599 1.00 0.00 S ATOM 0 H CYS A 19 -0.418 1.789 4.449 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.937 1.646 1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.240 -0.496 3.597 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.259 -0.657 1.852 1.00 0.00 H new ATOM 286 N VAL A 20 -3.318 1.043 1.805 1.00 0.00 N ATOM 287 CA VAL A 20 -4.696 0.652 1.814 1.00 0.00 C ATOM 288 C VAL A 20 -5.179 0.531 0.363 1.00 0.00 C ATOM 289 O VAL A 20 -4.916 1.417 -0.462 1.00 0.00 O ATOM 290 CB VAL A 20 -5.578 1.653 2.657 1.00 0.00 C ATOM 291 CG1 VAL A 20 -5.509 3.076 2.129 1.00 0.00 C ATOM 292 CG2 VAL A 20 -7.025 1.180 2.771 1.00 0.00 C ATOM 0 H VAL A 20 -3.060 1.626 1.009 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.799 -0.317 2.303 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.151 1.662 3.660 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.133 3.723 2.745 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.478 3.427 2.163 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.866 3.100 1.099 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.597 1.898 3.359 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.460 1.098 1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.052 0.206 3.261 1.00 0.00 H new ATOM 302 N PRO A 21 -5.806 -0.592 0.003 1.00 0.00 N ATOM 303 CA PRO A 21 -6.279 -0.809 -1.344 1.00 0.00 C ATOM 304 C PRO A 21 -7.632 -0.146 -1.572 1.00 0.00 C ATOM 305 O PRO A 21 -8.286 0.311 -0.621 1.00 0.00 O ATOM 306 CB PRO A 21 -6.381 -2.330 -1.435 1.00 0.00 C ATOM 307 CG PRO A 21 -6.689 -2.779 -0.049 1.00 0.00 C ATOM 308 CD PRO A 21 -6.137 -1.731 0.888 1.00 0.00 C ATOM 0 HA PRO A 21 -5.623 -0.379 -2.101 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.164 -2.632 -2.131 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.449 -2.767 -1.794 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.764 -2.892 0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.238 -3.751 0.151 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.869 -1.448 1.645 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.256 -2.094 1.417 1.00 0.00 H new