USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 139 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 1 VAL N :NH3+ -176:sc= -0.148 (180deg=-0.199) USER MOD Single : A 12 ASN : amide:sc= 1.12 K(o=1.1,f=-0.0066) USER MOD Single : A 17 MET CE :methyl -173:sc= 0 (180deg=-0.0688) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 17.791 2.026 -2.035 1.00 0.00 N ATOM 2 CA VAL A 1 16.445 1.926 -1.437 1.00 0.00 C ATOM 3 C VAL A 1 15.458 2.700 -2.307 1.00 0.00 C ATOM 4 O VAL A 1 15.888 3.592 -3.034 1.00 0.00 O ATOM 5 CB VAL A 1 16.424 2.413 0.028 1.00 0.00 C ATOM 6 CG1 VAL A 1 17.228 1.451 0.913 1.00 0.00 C ATOM 7 CG2 VAL A 1 16.952 3.846 0.215 1.00 0.00 C ATOM 0 H1 VAL A 1 18.458 1.446 -1.487 1.00 0.00 H new ATOM 0 H2 VAL A 1 17.761 1.685 -3.017 1.00 0.00 H new ATOM 0 H3 VAL A 1 18.104 3.018 -2.023 1.00 0.00 H new ATOM 0 HA VAL A 1 16.149 0.878 -1.406 1.00 0.00 H new ATOM 0 HB VAL A 1 15.376 2.426 0.326 1.00 0.00 H new ATOM 0 HG11 VAL A 1 17.208 1.803 1.945 1.00 0.00 H new ATOM 0 HG12 VAL A 1 16.789 0.455 0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 1 18.260 1.411 0.564 1.00 0.00 H new ATOM 0 HG21 VAL A 1 16.906 4.116 1.270 1.00 0.00 H new ATOM 0 HG22 VAL A 1 17.985 3.901 -0.129 1.00 0.00 H new ATOM 0 HG23 VAL A 1 16.340 4.538 -0.364 1.00 0.00 H new ATOM 19 N LEU A 2 14.167 2.358 -2.247 1.00 0.00 N ATOM 20 CA LEU A 2 13.074 3.055 -2.920 1.00 0.00 C ATOM 21 C LEU A 2 11.895 3.118 -1.949 1.00 0.00 C ATOM 22 O LEU A 2 11.822 2.303 -1.028 1.00 0.00 O ATOM 23 CB LEU A 2 12.665 2.337 -4.202 1.00 0.00 C ATOM 24 CG LEU A 2 13.703 2.486 -5.329 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.189 1.674 -6.504 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.914 3.932 -5.808 1.00 0.00 C ATOM 0 H LEU A 2 13.845 1.555 -1.706 1.00 0.00 H new ATOM 0 HA LEU A 2 13.396 4.057 -3.202 1.00 0.00 H new ATOM 0 HB2 LEU A 2 12.517 1.278 -3.988 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.707 2.730 -4.543 1.00 0.00 H new ATOM 0 HG LEU A 2 14.664 2.147 -4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.893 1.748 -7.333 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.085 0.630 -6.207 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.219 2.060 -6.817 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.660 3.947 -6.602 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.973 4.331 -6.187 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.258 4.545 -4.975 1.00 0.00 H new ATOM 38 N PHE A 3 10.955 4.041 -2.184 1.00 0.00 N ATOM 39 CA PHE A 3 9.781 4.222 -1.327 1.00 0.00 C ATOM 40 C PHE A 3 8.507 3.623 -1.937 1.00 0.00 C ATOM 41 O PHE A 3 7.499 3.501 -1.250 1.00 0.00 O ATOM 42 CB PHE A 3 9.611 5.714 -0.993 1.00 0.00 C ATOM 43 CG PHE A 3 8.723 5.982 0.210 1.00 0.00 C ATOM 44 CD1 PHE A 3 9.277 5.975 1.505 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.343 6.218 0.047 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.459 6.201 2.626 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.523 6.430 1.169 1.00 0.00 C ATOM 48 CZ PHE A 3 7.081 6.424 2.459 1.00 0.00 C ATOM 0 H PHE A 3 10.989 4.684 -2.975 1.00 0.00 H new ATOM 0 HA PHE A 3 9.949 3.671 -0.402 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.594 6.149 -0.810 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.193 6.224 -1.861 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.334 5.795 1.637 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.914 6.236 -0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.890 6.203 3.616 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.464 6.598 1.040 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.452 6.591 3.321 1.00 0.00 H new ATOM 58 N GLY A 4 8.542 3.198 -3.204 1.00 0.00 N ATOM 59 CA GLY A 4 7.350 2.801 -3.955 1.00 0.00 C ATOM 60 C GLY A 4 6.559 1.660 -3.308 1.00 0.00 C ATOM 61 O GLY A 4 5.341 1.624 -3.426 1.00 0.00 O ATOM 0 H GLY A 4 9.406 3.120 -3.740 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.697 3.667 -4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.649 2.499 -4.959 1.00 0.00 H new ATOM 65 N ALA A 5 7.227 0.753 -2.590 1.00 0.00 N ATOM 66 CA ALA A 5 6.609 -0.330 -1.831 1.00 0.00 C ATOM 67 C ALA A 5 6.124 0.147 -0.457 1.00 0.00 C ATOM 68 O ALA A 5 5.128 -0.367 0.049 1.00 0.00 O ATOM 69 CB ALA A 5 7.625 -1.464 -1.658 1.00 0.00 C ATOM 0 H ALA A 5 8.245 0.755 -2.521 1.00 0.00 H new ATOM 0 HA ALA A 5 5.739 -0.684 -2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.170 -2.277 -1.092 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.931 -1.831 -2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.498 -1.092 -1.121 1.00 0.00 H new ATOM 75 N ILE A 6 6.789 1.153 0.124 1.00 0.00 N ATOM 76 CA ILE A 6 6.475 1.750 1.423 1.00 0.00 C ATOM 77 C ILE A 6 5.240 2.663 1.329 1.00 0.00 C ATOM 78 O ILE A 6 4.708 3.115 2.340 1.00 0.00 O ATOM 79 CB ILE A 6 7.731 2.477 1.975 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.049 1.677 1.809 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.578 2.880 3.455 1.00 0.00 C ATOM 82 CD1 ILE A 6 9.068 0.298 2.483 1.00 0.00 C ATOM 0 H ILE A 6 7.596 1.591 -0.320 1.00 0.00 H new ATOM 0 HA ILE A 6 6.210 0.967 2.133 1.00 0.00 H new ATOM 0 HB ILE A 6 7.803 3.373 1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.244 1.546 0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.869 2.272 2.212 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.484 3.384 3.790 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.727 3.553 3.563 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.414 1.988 4.060 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.032 -0.179 2.308 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.910 0.415 3.555 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.275 -0.322 2.065 1.00 0.00 H new ATOM 94 N ALA A 7 4.744 2.854 0.108 1.00 0.00 N ATOM 95 CA ALA A 7 3.408 3.325 -0.213 1.00 0.00 C ATOM 96 C ALA A 7 2.587 2.187 -0.828 1.00 0.00 C ATOM 97 O ALA A 7 1.473 1.943 -0.370 1.00 0.00 O ATOM 98 CB ALA A 7 3.494 4.529 -1.156 1.00 0.00 C ATOM 0 H ALA A 7 5.300 2.672 -0.728 1.00 0.00 H new ATOM 0 HA ALA A 7 2.904 3.647 0.698 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.489 4.878 -1.393 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.052 5.331 -0.672 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.003 4.236 -2.074 1.00 0.00 H new ATOM 104 N GLY A 8 3.136 1.428 -1.789 1.00 0.00 N ATOM 105 CA GLY A 8 2.364 0.437 -2.534 1.00 0.00 C ATOM 106 C GLY A 8 1.722 -0.626 -1.640 1.00 0.00 C ATOM 107 O GLY A 8 0.592 -1.048 -1.903 1.00 0.00 O ATOM 0 H GLY A 8 4.116 1.487 -2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.584 0.945 -3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.016 -0.052 -3.258 1.00 0.00 H new ATOM 111 N PHE A 9 2.412 -1.040 -0.569 1.00 0.00 N ATOM 112 CA PHE A 9 1.883 -1.984 0.409 1.00 0.00 C ATOM 113 C PHE A 9 0.837 -1.347 1.333 1.00 0.00 C ATOM 114 O PHE A 9 0.039 -2.069 1.918 1.00 0.00 O ATOM 115 CB PHE A 9 3.043 -2.563 1.228 1.00 0.00 C ATOM 116 CG PHE A 9 2.646 -3.725 2.118 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.462 -5.004 1.558 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.431 -3.529 3.496 1.00 0.00 C ATOM 119 CE1 PHE A 9 2.097 -6.088 2.377 1.00 0.00 C ATOM 120 CE2 PHE A 9 2.066 -4.613 4.314 1.00 0.00 C ATOM 121 CZ PHE A 9 1.905 -5.894 3.756 1.00 0.00 C ATOM 0 H PHE A 9 3.359 -0.724 -0.361 1.00 0.00 H new ATOM 0 HA PHE A 9 1.374 -2.781 -0.133 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.828 -2.891 0.547 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.468 -1.773 1.847 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.601 -5.153 0.497 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.547 -2.545 3.925 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.964 -7.069 1.946 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.909 -4.462 5.372 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.634 -6.728 4.386 1.00 0.00 H new ATOM 131 N ILE A 10 0.802 -0.017 1.461 1.00 0.00 N ATOM 132 CA ILE A 10 -0.211 0.711 2.225 1.00 0.00 C ATOM 133 C ILE A 10 -1.468 0.869 1.363 1.00 0.00 C ATOM 134 O ILE A 10 -2.582 0.824 1.872 1.00 0.00 O ATOM 135 CB ILE A 10 0.307 2.113 2.638 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.805 2.190 3.005 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.554 2.692 3.774 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.272 1.301 4.155 1.00 0.00 C ATOM 0 H ILE A 10 1.493 0.595 1.026 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.439 0.148 3.130 1.00 0.00 H new ATOM 0 HB ILE A 10 0.210 2.719 1.737 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.387 1.935 2.119 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.042 3.224 3.255 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.176 3.676 4.051 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.587 2.781 3.438 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.509 2.029 4.638 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.340 1.445 4.316 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.730 1.566 5.063 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.080 0.257 3.909 1.00 0.00 H new ATOM 150 N GLU A 11 -1.284 1.033 0.051 1.00 0.00 N ATOM 151 CA GLU A 11 -2.330 1.280 -0.932 1.00 0.00 C ATOM 152 C GLU A 11 -3.081 -0.027 -1.145 1.00 0.00 C ATOM 153 O GLU A 11 -4.278 -0.103 -0.871 1.00 0.00 O ATOM 154 CB GLU A 11 -1.708 1.806 -2.238 1.00 0.00 C ATOM 155 CG GLU A 11 -1.182 3.244 -2.096 1.00 0.00 C ATOM 156 CD GLU A 11 -0.327 3.646 -3.300 1.00 0.00 C ATOM 157 OE1 GLU A 11 -0.918 4.138 -4.287 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.907 3.452 -3.225 1.00 0.00 O ATOM 0 H GLU A 11 -0.356 0.995 -0.370 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.028 2.042 -0.584 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.891 1.150 -2.538 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.453 1.771 -3.033 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.021 3.932 -1.998 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.592 3.329 -1.184 1.00 0.00 H new ATOM 165 N ASN A 12 -2.353 -1.089 -1.516 1.00 0.00 N ATOM 166 CA ASN A 12 -2.883 -2.452 -1.520 1.00 0.00 C ATOM 167 C ASN A 12 -3.263 -2.898 -0.103 1.00 0.00 C ATOM 168 O ASN A 12 -4.084 -3.800 0.048 1.00 0.00 O ATOM 169 CB ASN A 12 -1.861 -3.435 -2.113 1.00 0.00 C ATOM 170 CG ASN A 12 -1.642 -3.221 -3.606 1.00 0.00 C ATOM 171 OD1 ASN A 12 -2.322 -3.813 -4.434 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.689 -2.378 -3.979 1.00 0.00 N ATOM 0 H ASN A 12 -1.382 -1.024 -1.821 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.778 -2.454 -2.142 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.911 -3.325 -1.590 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.202 -4.456 -1.942 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.513 -2.214 -4.970 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.132 -1.894 -3.275 1.00 0.00 H new ATOM 179 N GLY A 13 -2.698 -2.256 0.929 1.00 0.00 N ATOM 180 CA GLY A 13 -3.035 -2.526 2.324 1.00 0.00 C ATOM 181 C GLY A 13 -4.345 -1.868 2.759 1.00 0.00 C ATOM 182 O GLY A 13 -4.841 -2.172 3.841 1.00 0.00 O ATOM 0 H GLY A 13 -1.990 -1.531 0.813 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.109 -3.603 2.472 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.226 -2.171 2.963 1.00 0.00 H new ATOM 186 N TRP A 14 -4.907 -0.987 1.924 1.00 0.00 N ATOM 187 CA TRP A 14 -6.153 -0.280 2.175 1.00 0.00 C ATOM 188 C TRP A 14 -7.206 -0.733 1.171 1.00 0.00 C ATOM 189 O TRP A 14 -8.235 -1.269 1.574 1.00 0.00 O ATOM 190 CB TRP A 14 -5.916 1.235 2.126 1.00 0.00 C ATOM 191 CG TRP A 14 -7.139 2.095 2.268 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.230 1.809 3.015 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.426 3.375 1.625 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.157 2.824 2.896 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.716 3.815 2.046 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.731 4.203 0.718 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.285 5.017 1.598 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.292 5.410 0.257 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.565 5.818 0.695 1.00 0.00 C ATOM 0 H TRP A 14 -4.487 -0.743 1.027 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.523 -0.516 3.173 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.216 1.499 2.918 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.433 1.477 1.179 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.356 0.920 3.615 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.056 2.839 3.377 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.752 3.906 0.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.262 5.322 1.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.741 6.027 -0.438 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.988 6.745 0.338 1.00 0.00 H new ATOM 210 N GLU A 15 -6.944 -0.582 -0.131 1.00 0.00 N ATOM 211 CA GLU A 15 -7.887 -0.868 -1.215 1.00 0.00 C ATOM 212 C GLU A 15 -8.031 -2.376 -1.495 1.00 0.00 C ATOM 213 O GLU A 15 -8.463 -2.797 -2.569 1.00 0.00 O ATOM 214 CB GLU A 15 -7.463 -0.072 -2.468 1.00 0.00 C ATOM 215 CG GLU A 15 -7.705 1.444 -2.328 1.00 0.00 C ATOM 216 CD GLU A 15 -9.182 1.863 -2.438 1.00 0.00 C ATOM 217 OE1 GLU A 15 -10.068 0.985 -2.324 1.00 0.00 O ATOM 218 OE2 GLU A 15 -9.408 3.075 -2.646 1.00 0.00 O ATOM 0 H GLU A 15 -6.042 -0.247 -0.469 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.882 -0.545 -0.909 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.405 -0.249 -2.664 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.014 -0.444 -3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.317 1.775 -1.365 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.134 1.964 -3.097 1.00 0.00 H new ATOM 225 N GLY A 16 -7.732 -3.211 -0.499 1.00 0.00 N ATOM 226 CA GLY A 16 -7.830 -4.662 -0.537 1.00 0.00 C ATOM 227 C GLY A 16 -9.274 -5.139 -0.389 1.00 0.00 C ATOM 228 O GLY A 16 -9.536 -6.012 0.433 1.00 0.00 O ATOM 0 H GLY A 16 -7.397 -2.870 0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.421 -5.029 -1.478 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.223 -5.088 0.262 1.00 0.00 H new ATOM 232 N MET A 17 -10.193 -4.572 -1.184 1.00 0.00 N ATOM 233 CA MET A 17 -11.632 -4.791 -1.161 1.00 0.00 C ATOM 234 C MET A 17 -12.205 -4.438 0.213 1.00 0.00 C ATOM 235 O MET A 17 -12.594 -5.300 0.996 1.00 0.00 O ATOM 236 CB MET A 17 -11.992 -6.198 -1.658 1.00 0.00 C ATOM 237 CG MET A 17 -11.567 -6.416 -3.116 1.00 0.00 C ATOM 238 SD MET A 17 -12.062 -8.007 -3.835 1.00 0.00 S ATOM 239 CE MET A 17 -11.053 -9.148 -2.851 1.00 0.00 C ATOM 0 H MET A 17 -9.924 -3.904 -1.906 1.00 0.00 H new ATOM 0 HA MET A 17 -12.112 -4.114 -1.867 1.00 0.00 H new ATOM 0 HB2 MET A 17 -11.509 -6.942 -1.024 1.00 0.00 H new ATOM 0 HB3 MET A 17 -13.067 -6.351 -1.567 1.00 0.00 H new ATOM 0 HG2 MET A 17 -11.987 -5.614 -3.724 1.00 0.00 H new ATOM 0 HG3 MET A 17 -10.482 -6.329 -3.178 1.00 0.00 H new ATOM 0 HE1 MET A 17 -11.148 -10.157 -3.253 1.00 0.00 H new ATOM 0 HE2 MET A 17 -10.009 -8.838 -2.892 1.00 0.00 H new ATOM 0 HE3 MET A 17 -11.395 -9.136 -1.816 1.00 0.00 H new ATOM 249 N ILE A 18 -12.274 -3.124 0.455 1.00 0.00 N ATOM 250 CA ILE A 18 -12.763 -2.477 1.681 1.00 0.00 C ATOM 251 C ILE A 18 -14.167 -2.971 2.091 1.00 0.00 C ATOM 252 O ILE A 18 -14.480 -2.960 3.281 1.00 0.00 O ATOM 253 CB ILE A 18 -12.727 -0.931 1.493 1.00 0.00 C ATOM 254 CG1 ILE A 18 -11.280 -0.435 1.250 1.00 0.00 C ATOM 255 CG2 ILE A 18 -13.326 -0.175 2.698 1.00 0.00 C ATOM 256 CD1 ILE A 18 -11.178 1.017 0.766 1.00 0.00 C ATOM 0 H ILE A 18 -11.972 -2.442 -0.241 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.103 -2.754 2.503 1.00 0.00 H new ATOM 0 HB ILE A 18 -13.341 -0.717 0.619 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.714 -0.537 2.176 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.806 -1.084 0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -13.276 0.898 2.515 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -14.366 -0.472 2.834 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.759 -0.417 3.597 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -10.130 1.280 0.622 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.712 1.124 -0.178 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -11.619 1.680 1.510 1.00 0.00 H new ATOM 268 N ASP A 19 -14.991 -3.411 1.128 1.00 0.00 N ATOM 269 CA ASP A 19 -16.432 -3.647 1.278 1.00 0.00 C ATOM 270 C ASP A 19 -17.158 -2.320 1.590 1.00 0.00 C ATOM 271 O ASP A 19 -16.595 -1.239 1.401 1.00 0.00 O ATOM 272 CB ASP A 19 -16.702 -4.805 2.268 1.00 0.00 C ATOM 273 CG ASP A 19 -18.092 -5.421 2.085 1.00 0.00 C ATOM 274 OD1 ASP A 19 -18.203 -6.359 1.271 1.00 0.00 O ATOM 275 OD2 ASP A 19 -19.040 -4.904 2.726 1.00 0.00 O ATOM 0 H ASP A 19 -14.657 -3.620 0.187 1.00 0.00 H new ATOM 0 HA ASP A 19 -16.861 -3.992 0.337 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -15.945 -5.578 2.133 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -16.603 -4.436 3.289 1.00 0.00 H new ATOM 280 N GLY A 20 -18.431 -2.378 1.988 1.00 0.00 N ATOM 281 CA GLY A 20 -19.255 -1.231 2.342 1.00 0.00 C ATOM 282 C GLY A 20 -20.296 -1.532 3.426 1.00 0.00 C ATOM 283 O GLY A 20 -21.004 -0.613 3.833 1.00 0.00 O ATOM 0 H GLY A 20 -18.931 -3.263 2.074 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -18.609 -0.423 2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -19.767 -0.873 1.449 1.00 0.00 H new TER 287 GLY A 20