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+ -170:sc= -0.169 (180deg=-0.288) USER MOD Single : A 12 ASN : amide:sc= 1.21 K(o=1.2,f=-0.015) USER MOD Single : A 17 MET CE :methyl -173:sc= 0 (180deg=-0.0535) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.602 -1.051 1.869 1.00 0.00 N ATOM 2 CA VAL A 1 13.095 -0.993 0.477 1.00 0.00 C ATOM 3 C VAL A 1 12.693 0.358 -0.113 1.00 0.00 C ATOM 4 O VAL A 1 12.542 1.299 0.665 1.00 0.00 O ATOM 5 CB VAL A 1 12.654 -2.220 -0.350 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.342 -3.476 0.189 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.132 -2.422 -0.390 1.00 0.00 C ATOM 0 H1 VAL A 1 13.005 -1.883 2.346 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.889 -0.189 2.375 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.564 -1.122 1.867 1.00 0.00 H new ATOM 0 HA VAL A 1 14.183 -1.055 0.452 1.00 0.00 H new ATOM 0 HB VAL A 1 12.959 -2.032 -1.379 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.030 -4.341 -0.396 1.00 0.00 H new ATOM 0 HG12 VAL A 1 14.423 -3.359 0.115 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.064 -3.624 1.233 1.00 0.00 H new ATOM 0 HG21 VAL A 1 10.897 -3.302 -0.989 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.757 -2.562 0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 1 10.660 -1.545 -0.834 1.00 0.00 H new ATOM 19 N LEU A 2 12.561 0.486 -1.440 1.00 0.00 N ATOM 20 CA LEU A 2 12.230 1.755 -2.069 1.00 0.00 C ATOM 21 C LEU A 2 10.830 2.211 -1.639 1.00 0.00 C ATOM 22 O LEU A 2 9.958 1.391 -1.331 1.00 0.00 O ATOM 23 CB LEU A 2 12.297 1.655 -3.608 1.00 0.00 C ATOM 24 CG LEU A 2 13.681 1.447 -4.264 1.00 0.00 C ATOM 25 CD1 LEU A 2 14.677 2.546 -3.873 1.00 0.00 C ATOM 26 CD2 LEU A 2 14.294 0.064 -3.996 1.00 0.00 C ATOM 0 H LEU A 2 12.681 -0.285 -2.096 1.00 0.00 H new ATOM 0 HA LEU A 2 12.966 2.489 -1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.654 0.831 -3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.866 2.567 -4.021 1.00 0.00 H new ATOM 0 HG LEU A 2 13.489 1.509 -5.335 1.00 0.00 H new ATOM 0 HD11 LEU A 2 15.635 2.358 -4.358 1.00 0.00 H new ATOM 0 HD12 LEU A 2 14.293 3.515 -4.192 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.812 2.547 -2.791 1.00 0.00 H new ATOM 0 HD21 LEU A 2 15.264 -0.006 -4.489 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.421 -0.076 -2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.632 -0.709 -4.386 1.00 0.00 H new ATOM 38 N PHE A 3 10.598 3.528 -1.688 1.00 0.00 N ATOM 39 CA PHE A 3 9.365 4.142 -1.193 1.00 0.00 C ATOM 40 C PHE A 3 8.113 3.674 -1.941 1.00 0.00 C ATOM 41 O PHE A 3 7.017 3.696 -1.389 1.00 0.00 O ATOM 42 CB PHE A 3 9.492 5.673 -1.203 1.00 0.00 C ATOM 43 CG PHE A 3 8.335 6.374 -0.514 1.00 0.00 C ATOM 44 CD1 PHE A 3 8.279 6.422 0.893 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.288 6.934 -1.272 1.00 0.00 C ATOM 46 CE1 PHE A 3 7.178 7.013 1.537 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.190 7.530 -0.627 1.00 0.00 C ATOM 48 CZ PHE A 3 6.132 7.565 0.777 1.00 0.00 C ATOM 0 H PHE A 3 11.263 4.198 -2.074 1.00 0.00 H new ATOM 0 HA PHE A 3 9.232 3.807 -0.164 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.424 5.957 -0.714 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.556 6.019 -2.235 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.084 6.004 1.478 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.329 6.905 -2.351 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.136 7.043 2.616 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.390 7.961 -1.211 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.284 8.016 1.272 1.00 0.00 H new ATOM 58 N GLY A 4 8.290 3.155 -3.157 1.00 0.00 N ATOM 59 CA GLY A 4 7.231 2.536 -3.942 1.00 0.00 C ATOM 60 C GLY A 4 6.545 1.384 -3.203 1.00 0.00 C ATOM 61 O GLY A 4 5.361 1.160 -3.420 1.00 0.00 O ATOM 0 H GLY A 4 9.194 3.155 -3.630 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.488 3.290 -4.201 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.648 2.165 -4.878 1.00 0.00 H new ATOM 65 N ALA A 5 7.242 0.682 -2.299 1.00 0.00 N ATOM 66 CA ALA A 5 6.645 -0.328 -1.429 1.00 0.00 C ATOM 67 C ALA A 5 5.990 0.328 -0.210 1.00 0.00 C ATOM 68 O ALA A 5 4.884 -0.049 0.171 1.00 0.00 O ATOM 69 CB ALA A 5 7.723 -1.316 -0.975 1.00 0.00 C ATOM 0 H ALA A 5 8.244 0.804 -2.154 1.00 0.00 H new ATOM 0 HA ALA A 5 5.875 -0.861 -1.987 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.276 -2.069 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.161 -1.802 -1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.500 -0.781 -0.429 1.00 0.00 H new ATOM 75 N ILE A 6 6.662 1.328 0.377 1.00 0.00 N ATOM 76 CA ILE A 6 6.256 2.064 1.577 1.00 0.00 C ATOM 77 C ILE A 6 4.979 2.894 1.354 1.00 0.00 C ATOM 78 O ILE A 6 4.349 3.350 2.302 1.00 0.00 O ATOM 79 CB ILE A 6 7.461 2.900 2.097 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.754 2.040 2.149 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.183 3.528 3.479 1.00 0.00 C ATOM 82 CD1 ILE A 6 9.994 2.726 2.738 1.00 0.00 C ATOM 0 H ILE A 6 7.551 1.661 0.005 1.00 0.00 H new ATOM 0 HA ILE A 6 5.981 1.353 2.357 1.00 0.00 H new ATOM 0 HB ILE A 6 7.607 3.715 1.388 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.547 1.143 2.733 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.990 1.713 1.136 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.053 4.101 3.800 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.318 4.188 3.411 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.982 2.739 4.203 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.835 2.032 2.724 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.240 3.606 2.144 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.790 3.027 3.765 1.00 0.00 H new ATOM 94 N ALA A 7 4.565 3.004 0.098 1.00 0.00 N ATOM 95 CA ALA A 7 3.282 3.517 -0.360 1.00 0.00 C ATOM 96 C ALA A 7 2.458 2.409 -1.024 1.00 0.00 C ATOM 97 O ALA A 7 1.279 2.260 -0.700 1.00 0.00 O ATOM 98 CB ALA A 7 3.514 4.694 -1.313 1.00 0.00 C ATOM 0 H ALA A 7 5.159 2.717 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 7 2.710 3.872 0.497 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.554 5.079 -1.656 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.056 5.483 -0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.098 4.359 -2.170 1.00 0.00 H new ATOM 104 N GLY A 8 3.065 1.590 -1.897 1.00 0.00 N ATOM 105 CA GLY A 8 2.364 0.544 -2.637 1.00 0.00 C ATOM 106 C GLY A 8 1.622 -0.432 -1.725 1.00 0.00 C ATOM 107 O GLY A 8 0.503 -0.841 -2.038 1.00 0.00 O ATOM 0 H GLY A 8 4.062 1.640 -2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.653 1.005 -3.323 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.081 -0.008 -3.245 1.00 0.00 H new ATOM 111 N PHE A 9 2.215 -0.790 -0.581 1.00 0.00 N ATOM 112 CA PHE A 9 1.594 -1.687 0.385 1.00 0.00 C ATOM 113 C PHE A 9 0.533 -0.986 1.245 1.00 0.00 C ATOM 114 O PHE A 9 -0.229 -1.663 1.927 1.00 0.00 O ATOM 115 CB PHE A 9 2.700 -2.309 1.252 1.00 0.00 C ATOM 116 CG PHE A 9 2.244 -3.434 2.164 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.975 -4.707 1.626 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.083 -3.211 3.546 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.550 -5.752 2.466 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.658 -4.257 4.384 1.00 0.00 C ATOM 121 CZ PHE A 9 1.393 -5.528 3.845 1.00 0.00 C ATOM 0 H PHE A 9 3.140 -0.463 -0.303 1.00 0.00 H new ATOM 0 HA PHE A 9 1.061 -2.469 -0.156 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.484 -2.688 0.597 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.146 -1.524 1.863 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.095 -4.881 0.567 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.286 -2.235 3.962 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.344 -6.728 2.051 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.535 -4.084 5.443 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.069 -6.332 4.490 1.00 0.00 H new ATOM 131 N ILE A 10 0.443 0.348 1.212 1.00 0.00 N ATOM 132 CA ILE A 10 -0.579 1.106 1.932 1.00 0.00 C ATOM 133 C ILE A 10 -1.830 1.203 1.055 1.00 0.00 C ATOM 134 O ILE A 10 -2.945 1.028 1.538 1.00 0.00 O ATOM 135 CB ILE A 10 -0.072 2.523 2.295 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.396 2.581 2.766 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.999 3.174 3.337 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.756 1.728 3.983 1.00 0.00 C ATOM 0 H ILE A 10 1.085 0.935 0.679 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.814 0.590 2.863 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.099 3.089 1.364 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.033 2.277 1.936 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.641 3.619 2.992 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.629 4.170 3.582 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.007 3.252 2.929 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.019 2.562 4.239 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.813 1.854 4.216 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.157 2.042 4.838 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.555 0.679 3.765 1.00 0.00 H new ATOM 150 N GLU A 11 -1.642 1.459 -0.242 1.00 0.00 N ATOM 151 CA GLU A 11 -2.716 1.708 -1.197 1.00 0.00 C ATOM 152 C GLU A 11 -3.340 0.371 -1.592 1.00 0.00 C ATOM 153 O GLU A 11 -4.554 0.209 -1.472 1.00 0.00 O ATOM 154 CB GLU A 11 -2.210 2.566 -2.377 1.00 0.00 C ATOM 155 CG GLU A 11 -1.197 1.830 -3.264 1.00 0.00 C ATOM 156 CD GLU A 11 -0.438 2.675 -4.291 1.00 0.00 C ATOM 157 OE1 GLU A 11 -0.392 3.917 -4.145 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.142 2.033 -5.197 1.00 0.00 O ATOM 0 H GLU A 11 -0.714 1.499 -0.664 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.512 2.304 -0.750 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.060 2.874 -2.985 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.751 3.474 -1.987 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.467 1.346 -2.616 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.724 1.039 -3.797 1.00 0.00 H new ATOM 165 N ASN A 12 -2.510 -0.632 -1.927 1.00 0.00 N ATOM 166 CA ASN A 12 -2.984 -1.999 -2.119 1.00 0.00 C ATOM 167 C ASN A 12 -3.299 -2.638 -0.763 1.00 0.00 C ATOM 168 O ASN A 12 -3.951 -3.679 -0.722 1.00 0.00 O ATOM 169 CB ASN A 12 -1.957 -2.846 -2.891 1.00 0.00 C ATOM 170 CG ASN A 12 -1.694 -2.311 -4.297 1.00 0.00 C ATOM 171 OD1 ASN A 12 -2.381 -2.671 -5.245 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.702 -1.445 -4.451 1.00 0.00 N ATOM 0 H ASN A 12 -1.507 -0.513 -2.069 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.895 -1.963 -2.716 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.020 -2.871 -2.334 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.315 -3.873 -2.958 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.497 -1.063 -5.374 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.144 -1.160 -3.646 1.00 0.00 H new ATOM 179 N GLY A 13 -2.864 -2.014 0.342 1.00 0.00 N ATOM 180 CA GLY A 13 -3.254 -2.426 1.683 1.00 0.00 C ATOM 181 C GLY A 13 -4.711 -2.062 1.945 1.00 0.00 C ATOM 182 O GLY A 13 -5.506 -2.921 2.324 1.00 0.00 O ATOM 0 H GLY A 13 -2.234 -1.212 0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.115 -3.501 1.795 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.613 -1.943 2.420 1.00 0.00 H new ATOM 186 N TRP A 14 -5.061 -0.788 1.739 1.00 0.00 N ATOM 187 CA TRP A 14 -6.412 -0.292 1.921 1.00 0.00 C ATOM 188 C TRP A 14 -7.322 -0.910 0.864 1.00 0.00 C ATOM 189 O TRP A 14 -8.252 -1.662 1.174 1.00 0.00 O ATOM 190 CB TRP A 14 -6.434 1.248 1.886 1.00 0.00 C ATOM 191 CG TRP A 14 -7.795 1.884 1.978 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.820 1.437 2.738 1.00 0.00 C ATOM 193 CD2 TRP A 14 -8.318 3.058 1.277 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.941 2.210 2.528 1.00 0.00 N ATOM 195 CE2 TRP A 14 -9.694 3.217 1.622 1.00 0.00 C ATOM 196 CE3 TRP A 14 -7.782 3.991 0.363 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -10.502 4.223 1.073 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -8.582 5.002 -0.201 1.00 0.00 C ATOM 199 CH2 TRP A 14 -9.939 5.119 0.149 1.00 0.00 C ATOM 0 H TRP A 14 -4.400 -0.071 1.438 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.786 -0.587 2.902 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.823 1.620 2.708 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.960 1.579 0.962 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.768 0.595 3.413 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.840 2.056 2.985 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -6.739 3.928 0.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -11.541 4.308 1.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -8.150 5.694 -0.909 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.547 5.896 -0.291 1.00 0.00 H new ATOM 210 N GLU A 15 -7.039 -0.617 -0.405 1.00 0.00 N ATOM 211 CA GLU A 15 -7.986 -0.882 -1.481 1.00 0.00 C ATOM 212 C GLU A 15 -7.777 -2.276 -2.083 1.00 0.00 C ATOM 213 O GLU A 15 -8.216 -2.567 -3.194 1.00 0.00 O ATOM 214 CB GLU A 15 -7.902 0.229 -2.548 1.00 0.00 C ATOM 215 CG GLU A 15 -8.133 1.632 -1.968 1.00 0.00 C ATOM 216 CD GLU A 15 -8.045 2.728 -3.035 1.00 0.00 C ATOM 217 OE1 GLU A 15 -8.981 2.807 -3.862 1.00 0.00 O ATOM 218 OE2 GLU A 15 -7.045 3.482 -3.004 1.00 0.00 O ATOM 0 H GLU A 15 -6.161 -0.196 -0.710 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.994 -0.873 -1.066 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.922 0.195 -3.025 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.641 0.036 -3.325 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.114 1.669 -1.493 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.395 1.826 -1.190 1.00 0.00 H new ATOM 225 N GLY A 16 -7.176 -3.167 -1.294 1.00 0.00 N ATOM 226 CA GLY A 16 -7.048 -4.581 -1.597 1.00 0.00 C ATOM 227 C GLY A 16 -8.257 -5.368 -1.097 1.00 0.00 C ATOM 228 O GLY A 16 -8.565 -6.412 -1.667 1.00 0.00 O ATOM 0 H GLY A 16 -6.754 -2.911 -0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.943 -4.716 -2.674 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.141 -4.973 -1.137 1.00 0.00 H new ATOM 232 N MET A 17 -8.943 -4.887 -0.045 1.00 0.00 N ATOM 233 CA MET A 17 -10.103 -5.589 0.515 1.00 0.00 C ATOM 234 C MET A 17 -11.073 -4.742 1.351 1.00 0.00 C ATOM 235 O MET A 17 -12.124 -5.258 1.724 1.00 0.00 O ATOM 236 CB MET A 17 -9.625 -6.792 1.356 1.00 0.00 C ATOM 237 CG MET A 17 -8.788 -6.385 2.579 1.00 0.00 C ATOM 238 SD MET A 17 -8.228 -7.761 3.619 1.00 0.00 S ATOM 239 CE MET A 17 -9.794 -8.251 4.388 1.00 0.00 C ATOM 0 H MET A 17 -8.711 -4.015 0.432 1.00 0.00 H new ATOM 0 HA MET A 17 -10.680 -5.898 -0.356 1.00 0.00 H new ATOM 0 HB2 MET A 17 -10.493 -7.360 1.691 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.034 -7.456 0.725 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.915 -5.831 2.234 1.00 0.00 H new ATOM 0 HG3 MET A 17 -9.377 -5.702 3.192 1.00 0.00 H new ATOM 0 HE1 MET A 17 -9.604 -9.005 5.151 1.00 0.00 H new ATOM 0 HE2 MET A 17 -10.262 -7.380 4.847 1.00 0.00 H new ATOM 0 HE3 MET A 17 -10.459 -8.663 3.629 1.00 0.00 H new ATOM 249 N ILE A 18 -10.729 -3.500 1.712 1.00 0.00 N ATOM 250 CA ILE A 18 -11.393 -2.833 2.837 1.00 0.00 C ATOM 251 C ILE A 18 -12.593 -2.003 2.373 1.00 0.00 C ATOM 252 O ILE A 18 -13.626 -2.019 3.042 1.00 0.00 O ATOM 253 CB ILE A 18 -10.375 -1.987 3.637 1.00 0.00 C ATOM 254 CG1 ILE A 18 -9.201 -2.879 4.112 1.00 0.00 C ATOM 255 CG2 ILE A 18 -11.039 -1.271 4.831 1.00 0.00 C ATOM 256 CD1 ILE A 18 -8.128 -2.119 4.888 1.00 0.00 C ATOM 0 H ILE A 18 -10.008 -2.945 1.251 1.00 0.00 H new ATOM 0 HA ILE A 18 -11.788 -3.599 3.504 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.986 -1.213 2.975 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -9.594 -3.678 4.741 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.742 -3.353 3.244 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -10.291 -0.687 5.367 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -11.824 -0.608 4.467 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -11.472 -2.011 5.504 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.339 -2.808 5.188 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -7.706 -1.338 4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.572 -1.668 5.775 1.00 0.00 H new ATOM 268 N ASP A 19 -12.455 -1.235 1.285 1.00 0.00 N ATOM 269 CA ASP A 19 -13.527 -0.340 0.861 1.00 0.00 C ATOM 270 C ASP A 19 -14.705 -1.123 0.267 1.00 0.00 C ATOM 271 O ASP A 19 -14.520 -2.173 -0.349 1.00 0.00 O ATOM 272 CB ASP A 19 -13.016 0.719 -0.122 1.00 0.00 C ATOM 273 CG ASP A 19 -14.149 1.704 -0.396 1.00 0.00 C ATOM 274 OD1 ASP A 19 -14.551 2.402 0.559 1.00 0.00 O ATOM 275 OD2 ASP A 19 -14.730 1.655 -1.502 1.00 0.00 O ATOM 0 H ASP A 19 -11.624 -1.218 0.694 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.888 0.180 1.748 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -12.153 1.239 0.294 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.688 0.250 -1.050 1.00 0.00 H new ATOM 280 N GLY A 20 -15.918 -0.586 0.435 1.00 0.00 N ATOM 281 CA GLY A 20 -17.171 -1.203 0.014 1.00 0.00 C ATOM 282 C GLY A 20 -17.856 -0.454 -1.129 1.00 0.00 C ATOM 283 O GLY A 20 -19.082 -0.526 -1.233 1.00 0.00 O ATOM 0 H GLY A 20 -16.054 0.320 0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.977 -2.229 -0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.849 -1.252 0.866 1.00 0.00 H new TER 287 GLY A 20