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+ -176:sc= 0 (180deg=-0.012) USER MOD Single : A 5 TYR OH : rot 178:sc= 0.165 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.550 3.964 0.224 1.00 0.00 N ATOM 14 CA CYS A 2 6.082 3.155 1.294 1.00 0.00 C ATOM 15 C CYS A 2 7.446 2.618 0.876 1.00 0.00 C ATOM 16 O CYS A 2 7.830 2.755 -0.298 1.00 0.00 O ATOM 17 CB CYS A 2 5.089 2.050 1.600 1.00 0.00 C ATOM 18 SG CYS A 2 3.404 2.708 1.864 1.00 0.00 S ATOM 0 HA CYS A 2 6.226 3.737 2.204 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.076 1.335 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.411 1.507 2.489 1.00 0.00 H new ATOM 23 N LYS A 3 8.183 2.021 1.786 1.00 0.00 N ATOM 24 CA LYS A 3 9.540 1.633 1.456 1.00 0.00 C ATOM 25 C LYS A 3 9.553 0.381 0.608 1.00 0.00 C ATOM 26 O LYS A 3 10.199 0.337 -0.434 1.00 0.00 O ATOM 27 CB LYS A 3 10.421 1.493 2.709 1.00 0.00 C ATOM 28 CG LYS A 3 10.406 2.729 3.625 1.00 0.00 C ATOM 29 CD LYS A 3 10.706 4.038 2.874 1.00 0.00 C ATOM 30 CE LYS A 3 12.128 4.112 2.320 1.00 0.00 C ATOM 31 NZ LYS A 3 13.150 4.194 3.381 1.00 0.00 N ATOM 0 H LYS A 3 7.880 1.798 2.734 1.00 0.00 H new ATOM 0 HA LYS A 3 9.977 2.436 0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.088 0.626 3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.447 1.295 2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.430 2.807 4.104 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.141 2.595 4.419 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.998 4.146 2.052 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.543 4.879 3.548 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.320 3.233 1.704 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.215 4.982 1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.089 4.310 2.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.948 5.008 3.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.134 3.321 3.946 1.00 0.00 H new ATOM 45 N GLU A 4 8.822 -0.612 1.028 1.00 0.00 N ATOM 46 CA GLU A 4 8.711 -1.825 0.286 1.00 0.00 C ATOM 47 C GLU A 4 7.240 -2.080 -0.013 1.00 0.00 C ATOM 48 O GLU A 4 6.369 -1.536 0.661 1.00 0.00 O ATOM 49 CB GLU A 4 9.288 -2.991 1.085 1.00 0.00 C ATOM 50 CG GLU A 4 10.772 -2.885 1.422 1.00 0.00 C ATOM 51 CD GLU A 4 11.654 -2.775 0.200 1.00 0.00 C ATOM 52 OE1 GLU A 4 11.600 -3.669 -0.679 1.00 0.00 O ATOM 53 OE2 GLU A 4 12.444 -1.812 0.110 1.00 0.00 O ATOM 0 H GLU A 4 8.287 -0.598 1.896 1.00 0.00 H new ATOM 0 HA GLU A 4 9.272 -1.736 -0.645 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.728 -3.084 2.015 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.126 -3.910 0.522 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.932 -2.014 2.057 1.00 0.00 H new ATOM 0 HG3 GLU A 4 11.070 -3.760 2.000 1.00 0.00 H new ATOM 60 N TYR A 5 6.971 -2.897 -0.994 1.00 0.00 N ATOM 61 CA TYR A 5 5.606 -3.250 -1.359 1.00 0.00 C ATOM 62 C TYR A 5 5.076 -4.233 -0.339 1.00 0.00 C ATOM 63 O TYR A 5 3.979 -4.083 0.217 1.00 0.00 O ATOM 64 CB TYR A 5 5.608 -3.874 -2.750 1.00 0.00 C ATOM 65 CG TYR A 5 4.250 -4.235 -3.304 1.00 0.00 C ATOM 66 CD1 TYR A 5 3.817 -5.550 -3.327 1.00 0.00 C ATOM 67 CD2 TYR A 5 3.413 -3.263 -3.827 1.00 0.00 C ATOM 68 CE1 TYR A 5 2.595 -5.886 -3.854 1.00 0.00 C ATOM 69 CE2 TYR A 5 2.185 -3.591 -4.351 1.00 0.00 C ATOM 70 CZ TYR A 5 1.784 -4.904 -4.363 1.00 0.00 C ATOM 71 OH TYR A 5 0.577 -5.241 -4.901 1.00 0.00 O ATOM 0 H TYR A 5 7.685 -3.343 -1.570 1.00 0.00 H new ATOM 0 HA TYR A 5 4.969 -2.366 -1.373 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.089 -3.180 -3.439 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.221 -4.775 -2.724 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.452 -6.325 -2.923 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.730 -2.231 -3.823 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.274 -6.917 -3.868 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.541 -2.822 -4.750 1.00 0.00 H new ATOM 0 HH TYR A 5 0.109 -4.429 -5.188 1.00 0.00 H new ATOM 81 N TRP A 6 5.911 -5.201 -0.041 1.00 0.00 N ATOM 82 CA TRP A 6 5.604 -6.240 0.942 1.00 0.00 C ATOM 83 C TRP A 6 5.545 -5.668 2.361 1.00 0.00 C ATOM 84 O TRP A 6 5.127 -6.348 3.296 1.00 0.00 O ATOM 85 CB TRP A 6 6.598 -7.408 0.849 1.00 0.00 C ATOM 86 CG TRP A 6 8.033 -7.029 1.067 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.932 -6.668 0.112 1.00 0.00 C ATOM 88 CD2 TRP A 6 8.740 -6.984 2.319 1.00 0.00 C ATOM 89 NE1 TRP A 6 10.148 -6.397 0.689 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.054 -6.578 2.041 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.381 -7.241 3.644 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.011 -6.424 3.034 1.00 0.00 C ATOM 93 CZ3 TRP A 6 9.331 -7.089 4.629 1.00 0.00 C ATOM 94 CH2 TRP A 6 10.631 -6.683 4.319 1.00 0.00 C ATOM 0 H TRP A 6 6.831 -5.299 -0.471 1.00 0.00 H new ATOM 0 HA TRP A 6 4.614 -6.632 0.707 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.320 -8.163 1.584 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.504 -7.870 -0.134 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.720 -6.604 -0.945 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.988 -6.107 0.189 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.377 -7.553 3.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.018 -6.111 2.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 9.067 -7.287 5.657 1.00 0.00 H new ATOM 0 HH2 TRP A 6 11.352 -6.571 5.115 1.00 0.00 H new ATOM 105 N GLU A 7 5.970 -4.417 2.495 1.00 0.00 N ATOM 106 CA GLU A 7 5.885 -3.678 3.749 1.00 0.00 C ATOM 107 C GLU A 7 4.428 -3.496 4.116 1.00 0.00 C ATOM 108 O GLU A 7 4.040 -3.564 5.278 1.00 0.00 O ATOM 109 CB GLU A 7 6.593 -2.323 3.617 1.00 0.00 C ATOM 110 CG GLU A 7 6.511 -1.413 4.824 1.00 0.00 C ATOM 111 CD GLU A 7 7.257 -0.112 4.617 1.00 0.00 C ATOM 112 OE1 GLU A 7 8.409 0.011 5.100 1.00 0.00 O ATOM 113 OE2 GLU A 7 6.711 0.810 3.982 1.00 0.00 O ATOM 0 H GLU A 7 6.386 -3.884 1.732 1.00 0.00 H new ATOM 0 HA GLU A 7 6.384 -4.237 4.541 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.644 -2.505 3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.172 -1.797 2.760 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.465 -1.198 5.043 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.920 -1.929 5.693 1.00 0.00 H new ATOM 120 N CYS A 8 3.638 -3.287 3.119 1.00 0.00 N ATOM 121 CA CYS A 8 2.231 -3.179 3.291 1.00 0.00 C ATOM 122 C CYS A 8 1.604 -4.542 3.090 1.00 0.00 C ATOM 123 O CYS A 8 0.773 -5.000 3.889 1.00 0.00 O ATOM 124 CB CYS A 8 1.681 -2.207 2.273 1.00 0.00 C ATOM 125 SG CYS A 8 2.292 -0.497 2.426 1.00 0.00 S ATOM 0 H CYS A 8 3.953 -3.186 2.154 1.00 0.00 H new ATOM 0 HA CYS A 8 2.002 -2.819 4.294 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.922 -2.574 1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.594 -2.196 2.354 1.00 0.00 H new ATOM 130 N GLY A 9 2.057 -5.214 2.075 1.00 0.00 N ATOM 131 CA GLY A 9 1.553 -6.507 1.762 1.00 0.00 C ATOM 132 C GLY A 9 1.138 -6.584 0.328 1.00 0.00 C ATOM 133 O GLY A 9 1.193 -5.579 -0.392 1.00 0.00 O ATOM 0 H GLY A 9 2.785 -4.878 1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.316 -7.258 1.965 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.702 -6.735 2.404 1.00 0.00 H new ATOM 137 N ALA A 10 0.702 -7.745 -0.087 1.00 0.00 N ATOM 138 CA ALA A 10 0.305 -7.967 -1.458 1.00 0.00 C ATOM 139 C ALA A 10 -0.970 -7.223 -1.766 1.00 0.00 C ATOM 140 O ALA A 10 -1.971 -7.392 -1.073 1.00 0.00 O ATOM 141 CB ALA A 10 0.123 -9.447 -1.724 1.00 0.00 C ATOM 0 H ALA A 10 0.611 -8.564 0.514 1.00 0.00 H new ATOM 0 HA ALA A 10 1.094 -7.590 -2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.176 -9.596 -2.762 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.062 -9.968 -1.539 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.648 -9.843 -1.064 1.00 0.00 H new ATOM 147 N PHE A 11 -0.902 -6.360 -2.769 1.00 0.00 N ATOM 148 CA PHE A 11 -2.030 -5.573 -3.261 1.00 0.00 C ATOM 149 C PHE A 11 -2.489 -4.526 -2.270 1.00 0.00 C ATOM 150 O PHE A 11 -3.567 -3.948 -2.412 1.00 0.00 O ATOM 151 CB PHE A 11 -3.187 -6.466 -3.755 1.00 0.00 C ATOM 152 CG PHE A 11 -2.792 -7.324 -4.927 1.00 0.00 C ATOM 153 CD1 PHE A 11 -2.437 -8.653 -4.750 1.00 0.00 C ATOM 154 CD2 PHE A 11 -2.749 -6.788 -6.201 1.00 0.00 C ATOM 155 CE1 PHE A 11 -2.048 -9.427 -5.824 1.00 0.00 C ATOM 156 CE2 PHE A 11 -2.366 -7.558 -7.278 1.00 0.00 C ATOM 157 CZ PHE A 11 -2.014 -8.878 -7.089 1.00 0.00 C ATOM 0 H PHE A 11 -0.037 -6.181 -3.279 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.667 -5.023 -4.129 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.523 -7.105 -2.938 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.032 -5.838 -4.037 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.465 -9.087 -3.761 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.019 -5.753 -6.354 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.771 -10.460 -5.675 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.342 -7.128 -8.269 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.712 -9.482 -7.932 1.00 0.00 H new ATOM 167 N LEU A 12 -1.662 -4.240 -1.297 1.00 0.00 N ATOM 168 CA LEU A 12 -1.978 -3.216 -0.356 1.00 0.00 C ATOM 169 C LEU A 12 -1.137 -2.011 -0.739 1.00 0.00 C ATOM 170 O LEU A 12 0.074 -1.985 -0.504 1.00 0.00 O ATOM 171 CB LEU A 12 -1.683 -3.680 1.079 1.00 0.00 C ATOM 172 CG LEU A 12 -2.419 -2.930 2.194 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.911 -3.162 2.084 1.00 0.00 C ATOM 174 CD2 LEU A 12 -1.934 -3.372 3.554 1.00 0.00 C ATOM 0 H LEU A 12 -0.768 -4.706 -1.142 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.039 -2.968 -0.380 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.932 -4.739 1.155 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.611 -3.591 1.255 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.210 -1.866 2.080 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.423 -2.624 2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.265 -2.802 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.121 -4.228 2.173 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.472 -2.825 4.328 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.113 -4.440 3.674 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.866 -3.170 3.643 1.00 0.00 H new ATOM 186 N PHE A 13 -1.762 -1.056 -1.371 1.00 0.00 N ATOM 187 CA PHE A 13 -1.061 0.088 -1.911 1.00 0.00 C ATOM 188 C PHE A 13 -1.025 1.215 -0.911 1.00 0.00 C ATOM 189 O PHE A 13 -1.711 1.173 0.115 1.00 0.00 O ATOM 190 CB PHE A 13 -1.697 0.548 -3.236 1.00 0.00 C ATOM 191 CG PHE A 13 -1.657 -0.496 -4.328 1.00 0.00 C ATOM 192 CD1 PHE A 13 -2.779 -1.253 -4.628 1.00 0.00 C ATOM 193 CD2 PHE A 13 -0.495 -0.723 -5.045 1.00 0.00 C ATOM 194 CE1 PHE A 13 -2.742 -2.215 -5.620 1.00 0.00 C ATOM 195 CE2 PHE A 13 -0.450 -1.682 -6.040 1.00 0.00 C ATOM 196 CZ PHE A 13 -1.576 -2.431 -6.327 1.00 0.00 C ATOM 0 H PHE A 13 -2.770 -1.044 -1.529 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.034 -0.212 -2.118 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.734 0.828 -3.052 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.182 1.443 -3.584 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.695 -1.089 -4.079 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.389 -0.143 -4.824 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.624 -2.797 -5.842 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.464 -1.846 -6.592 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.544 -3.183 -7.102 1.00 0.00 H new ATOM 206 N CYS A 14 -0.238 2.206 -1.191 1.00 0.00 N ATOM 207 CA CYS A 14 -0.101 3.311 -0.298 1.00 0.00 C ATOM 208 C CYS A 14 -0.916 4.487 -0.792 1.00 0.00 C ATOM 209 O CYS A 14 -0.832 4.889 -1.963 1.00 0.00 O ATOM 210 CB CYS A 14 1.354 3.716 -0.179 1.00 0.00 C ATOM 211 SG CYS A 14 2.492 2.318 0.096 1.00 0.00 S ATOM 0 H CYS A 14 0.324 2.271 -2.040 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.467 3.008 0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.650 4.239 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.458 4.423 0.644 1.00 0.00 H new ATOM 216 N ILE A 15 -1.707 5.009 0.087 1.00 0.00 N ATOM 217 CA ILE A 15 -2.507 6.158 -0.137 1.00 0.00 C ATOM 218 C ILE A 15 -2.285 7.055 1.053 1.00 0.00 C ATOM 219 O ILE A 15 -2.606 6.698 2.194 1.00 0.00 O ATOM 220 CB ILE A 15 -4.021 5.819 -0.324 1.00 0.00 C ATOM 221 CG1 ILE A 15 -4.225 4.939 -1.583 1.00 0.00 C ATOM 222 CG2 ILE A 15 -4.874 7.091 -0.399 1.00 0.00 C ATOM 223 CD1 ILE A 15 -5.667 4.566 -1.881 1.00 0.00 C ATOM 0 H ILE A 15 -1.815 4.623 1.025 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.218 6.644 -1.069 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.352 5.256 0.549 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.816 5.466 -2.446 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.646 4.023 -1.465 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.922 6.819 -0.529 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.759 7.661 0.523 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.549 7.698 -1.244 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.705 3.951 -2.780 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.079 4.007 -1.041 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.253 5.472 -2.037 1.00 0.00 H new ATOM 235 N GLU A 16 -1.644 8.157 0.777 1.00 0.00 N ATOM 236 CA GLU A 16 -1.207 9.166 1.725 1.00 0.00 C ATOM 237 C GLU A 16 -0.141 8.609 2.664 1.00 0.00 C ATOM 238 O GLU A 16 0.104 9.140 3.747 1.00 0.00 O ATOM 239 CB GLU A 16 -2.362 9.709 2.496 1.00 0.00 C ATOM 240 CG GLU A 16 -3.401 10.413 1.661 1.00 0.00 C ATOM 241 CD GLU A 16 -4.505 10.946 2.510 1.00 0.00 C ATOM 242 OE1 GLU A 16 -5.262 10.139 3.080 1.00 0.00 O ATOM 243 OE2 GLU A 16 -4.643 12.186 2.641 1.00 0.00 O ATOM 0 H GLU A 16 -1.392 8.398 -0.181 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.763 9.986 1.160 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.841 8.890 3.033 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.986 10.405 3.246 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.936 11.230 1.110 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.808 9.722 0.923 1.00 0.00 H new ATOM 250 N GLY A 17 0.503 7.559 2.227 1.00 0.00 N ATOM 251 CA GLY A 17 1.527 6.925 3.008 1.00 0.00 C ATOM 252 C GLY A 17 0.977 5.804 3.857 1.00 0.00 C ATOM 253 O GLY A 17 1.721 5.134 4.570 1.00 0.00 O ATOM 0 H GLY A 17 0.332 7.122 1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.298 6.533 2.345 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.004 7.665 3.650 1.00 0.00 H new ATOM 257 N ILE A 18 -0.317 5.613 3.799 1.00 0.00 N ATOM 258 CA ILE A 18 -0.972 4.573 4.553 1.00 0.00 C ATOM 259 C ILE A 18 -1.248 3.410 3.618 1.00 0.00 C ATOM 260 O ILE A 18 -1.640 3.621 2.467 1.00 0.00 O ATOM 261 CB ILE A 18 -2.313 5.079 5.166 1.00 0.00 C ATOM 262 CG1 ILE A 18 -2.068 6.347 5.999 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.954 3.995 6.036 1.00 0.00 C ATOM 264 CD1 ILE A 18 -3.317 6.938 6.616 1.00 0.00 C ATOM 0 H ILE A 18 -0.947 6.175 3.227 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.325 4.265 5.374 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.996 5.315 4.350 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.360 6.114 6.794 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.599 7.099 5.365 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.889 4.369 6.454 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.156 3.113 5.428 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.275 3.730 6.846 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.054 7.829 7.186 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -4.021 7.206 5.828 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.777 6.205 7.279 1.00 0.00 H new ATOM 276 N CYS A 19 -1.013 2.220 4.086 1.00 0.00 N ATOM 277 CA CYS A 19 -1.239 1.031 3.315 1.00 0.00 C ATOM 278 C CYS A 19 -2.722 0.671 3.391 1.00 0.00 C ATOM 279 O CYS A 19 -3.227 0.281 4.454 1.00 0.00 O ATOM 280 CB CYS A 19 -0.403 -0.119 3.879 1.00 0.00 C ATOM 281 SG CYS A 19 1.386 0.243 4.092 1.00 0.00 S ATOM 0 H CYS A 19 -0.655 2.044 5.025 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.950 1.203 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.816 -0.407 4.846 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.507 -0.980 3.219 1.00 0.00 H new ATOM 286 N VAL A 20 -3.418 0.834 2.292 1.00 0.00 N ATOM 287 CA VAL A 20 -4.841 0.563 2.215 1.00 0.00 C ATOM 288 C VAL A 20 -5.169 -0.103 0.877 1.00 0.00 C ATOM 289 O VAL A 20 -4.422 0.048 -0.100 1.00 0.00 O ATOM 290 CB VAL A 20 -5.710 1.863 2.366 1.00 0.00 C ATOM 291 CG1 VAL A 20 -5.594 2.465 3.755 1.00 0.00 C ATOM 292 CG2 VAL A 20 -5.331 2.895 1.328 1.00 0.00 C ATOM 0 H VAL A 20 -3.013 1.161 1.415 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.085 -0.100 3.045 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.747 1.567 2.210 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.211 3.362 3.816 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.934 1.740 4.495 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.554 2.726 3.953 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.949 3.784 1.456 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.281 3.162 1.447 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.490 2.484 0.331 1.00 0.00 H new ATOM 302 N PRO A 21 -6.238 -0.901 0.818 1.00 0.00 N ATOM 303 CA PRO A 21 -6.679 -1.491 -0.432 1.00 0.00 C ATOM 304 C PRO A 21 -7.318 -0.415 -1.303 1.00 0.00 C ATOM 305 O PRO A 21 -8.153 0.369 -0.821 1.00 0.00 O ATOM 306 CB PRO A 21 -7.722 -2.530 0.003 1.00 0.00 C ATOM 307 CG PRO A 21 -8.223 -2.051 1.323 1.00 0.00 C ATOM 308 CD PRO A 21 -7.092 -1.298 1.959 1.00 0.00 C ATOM 0 HA PRO A 21 -5.871 -1.934 -1.015 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.532 -2.603 -0.723 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.279 -3.522 0.086 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.095 -1.409 1.197 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.532 -2.889 1.948 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.451 -0.429 2.510 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.547 -1.921 2.668 1.00 0.00 H new