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+ 132:sc= 0.179 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD Single : A 17 MET CE :methyl -173:sc= 0 (180deg=-0.0484) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 14.245 -1.351 1.054 1.00 0.00 N ATOM 2 CA VAL A 1 12.845 -0.881 1.041 1.00 0.00 C ATOM 3 C VAL A 1 12.636 -0.046 -0.224 1.00 0.00 C ATOM 4 O VAL A 1 13.614 0.477 -0.752 1.00 0.00 O ATOM 5 CB VAL A 1 12.508 -0.132 2.351 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.275 1.189 2.525 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.000 0.116 2.503 1.00 0.00 C ATOM 0 H1 VAL A 1 14.663 -1.170 1.989 1.00 0.00 H new ATOM 0 H2 VAL A 1 14.270 -2.371 0.855 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.789 -0.843 0.327 1.00 0.00 H new ATOM 0 HA VAL A 1 12.147 -1.718 1.007 1.00 0.00 H new ATOM 0 HB VAL A 1 12.839 -0.802 3.144 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.986 1.656 3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 1 14.347 0.989 2.533 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.037 1.859 1.699 1.00 0.00 H new ATOM 0 HG21 VAL A 1 10.811 0.645 3.437 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.644 0.718 1.667 1.00 0.00 H new ATOM 0 HG23 VAL A 1 10.473 -0.838 2.513 1.00 0.00 H new ATOM 19 N LEU A 2 11.398 0.054 -0.719 1.00 0.00 N ATOM 20 CA LEU A 2 11.019 0.870 -1.870 1.00 0.00 C ATOM 21 C LEU A 2 9.721 1.601 -1.531 1.00 0.00 C ATOM 22 O LEU A 2 8.985 1.175 -0.638 1.00 0.00 O ATOM 23 CB LEU A 2 10.843 0.006 -3.118 1.00 0.00 C ATOM 24 CG LEU A 2 12.183 -0.498 -3.686 1.00 0.00 C ATOM 25 CD1 LEU A 2 11.849 -1.387 -4.871 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.119 0.619 -4.178 1.00 0.00 C ATOM 0 H LEU A 2 10.608 -0.449 -0.314 1.00 0.00 H new ATOM 0 HA LEU A 2 11.807 1.591 -2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.211 -0.849 -2.877 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.322 0.582 -3.883 1.00 0.00 H new ATOM 0 HG LEU A 2 12.712 -1.012 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.770 -1.770 -5.310 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.232 -2.221 -4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.305 -0.809 -5.618 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.040 0.179 -4.562 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.627 1.183 -4.971 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.354 1.288 -3.350 1.00 0.00 H new ATOM 38 N PHE A 3 9.387 2.651 -2.288 1.00 0.00 N ATOM 39 CA PHE A 3 8.134 3.386 -2.104 1.00 0.00 C ATOM 40 C PHE A 3 6.898 2.531 -2.436 1.00 0.00 C ATOM 41 O PHE A 3 5.790 2.815 -1.980 1.00 0.00 O ATOM 42 CB PHE A 3 8.186 4.689 -2.912 1.00 0.00 C ATOM 43 CG PHE A 3 7.262 5.782 -2.408 1.00 0.00 C ATOM 44 CD1 PHE A 3 7.508 6.391 -1.161 1.00 0.00 C ATOM 45 CD2 PHE A 3 6.186 6.225 -3.199 1.00 0.00 C ATOM 46 CE1 PHE A 3 6.681 7.434 -0.709 1.00 0.00 C ATOM 47 CE2 PHE A 3 5.372 7.283 -2.755 1.00 0.00 C ATOM 48 CZ PHE A 3 5.617 7.885 -1.509 1.00 0.00 C ATOM 0 H PHE A 3 9.974 3.012 -3.040 1.00 0.00 H new ATOM 0 HA PHE A 3 8.029 3.639 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 3 9.209 5.065 -2.905 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.934 4.468 -3.949 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.334 6.056 -0.551 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.985 5.752 -4.149 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.863 7.889 0.253 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.558 7.633 -3.372 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.988 8.694 -1.166 1.00 0.00 H new ATOM 58 N GLY A 4 7.112 1.414 -3.138 1.00 0.00 N ATOM 59 CA GLY A 4 6.135 0.350 -3.321 1.00 0.00 C ATOM 60 C GLY A 4 5.680 -0.269 -1.994 1.00 0.00 C ATOM 61 O GLY A 4 4.575 -0.797 -1.931 1.00 0.00 O ATOM 0 H GLY A 4 7.998 1.225 -3.606 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.267 0.746 -3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.565 -0.428 -3.952 1.00 0.00 H new ATOM 65 N ALA A 5 6.483 -0.173 -0.926 1.00 0.00 N ATOM 66 CA ALA A 5 6.025 -0.431 0.431 1.00 0.00 C ATOM 67 C ALA A 5 5.384 0.840 0.995 1.00 0.00 C ATOM 68 O ALA A 5 4.216 0.819 1.370 1.00 0.00 O ATOM 69 CB ALA A 5 7.192 -0.909 1.306 1.00 0.00 C ATOM 0 H ALA A 5 7.468 0.086 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 5 5.277 -1.224 0.424 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.834 -1.098 2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.606 -1.827 0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.965 -0.141 1.332 1.00 0.00 H new ATOM 75 N ILE A 6 6.147 1.943 1.043 1.00 0.00 N ATOM 76 CA ILE A 6 5.848 3.125 1.861 1.00 0.00 C ATOM 77 C ILE A 6 4.564 3.857 1.464 1.00 0.00 C ATOM 78 O ILE A 6 3.952 4.552 2.271 1.00 0.00 O ATOM 79 CB ILE A 6 7.085 4.061 1.883 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.390 3.348 2.310 1.00 0.00 C ATOM 81 CG2 ILE A 6 6.887 5.322 2.745 1.00 0.00 C ATOM 82 CD1 ILE A 6 8.328 2.672 3.684 1.00 0.00 C ATOM 0 H ILE A 6 7.007 2.038 0.502 1.00 0.00 H new ATOM 0 HA ILE A 6 5.644 2.776 2.873 1.00 0.00 H new ATOM 0 HB ILE A 6 7.189 4.372 0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.640 2.596 1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.201 4.076 2.314 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.791 5.930 2.714 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.048 5.900 2.357 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.681 5.030 3.775 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.286 2.198 3.900 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.112 3.419 4.448 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.542 1.917 3.683 1.00 0.00 H new ATOM 94 N ALA A 7 4.147 3.634 0.230 1.00 0.00 N ATOM 95 CA ALA A 7 2.889 4.088 -0.341 1.00 0.00 C ATOM 96 C ALA A 7 2.204 2.966 -1.114 1.00 0.00 C ATOM 97 O ALA A 7 1.008 2.763 -0.937 1.00 0.00 O ATOM 98 CB ALA A 7 3.126 5.304 -1.236 1.00 0.00 C ATOM 0 H ALA A 7 4.706 3.103 -0.437 1.00 0.00 H new ATOM 0 HA ALA A 7 2.225 4.381 0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.177 5.635 -1.658 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.562 6.110 -0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.808 5.035 -2.043 1.00 0.00 H new ATOM 104 N GLY A 8 2.935 2.207 -1.941 1.00 0.00 N ATOM 105 CA GLY A 8 2.320 1.206 -2.811 1.00 0.00 C ATOM 106 C GLY A 8 1.442 0.209 -2.045 1.00 0.00 C ATOM 107 O GLY A 8 0.331 -0.084 -2.495 1.00 0.00 O ATOM 0 H GLY A 8 3.950 2.270 -2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.716 1.710 -3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.102 0.662 -3.340 1.00 0.00 H new ATOM 111 N PHE A 9 1.906 -0.267 -0.883 1.00 0.00 N ATOM 112 CA PHE A 9 1.175 -1.187 -0.016 1.00 0.00 C ATOM 113 C PHE A 9 0.085 -0.481 0.802 1.00 0.00 C ATOM 114 O PHE A 9 -0.820 -1.131 1.316 1.00 0.00 O ATOM 115 CB PHE A 9 2.164 -1.900 0.917 1.00 0.00 C ATOM 116 CG PHE A 9 1.535 -2.993 1.760 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.286 -4.257 1.194 1.00 0.00 C ATOM 118 CD2 PHE A 9 1.161 -2.738 3.094 1.00 0.00 C ATOM 119 CE1 PHE A 9 0.674 -5.267 1.958 1.00 0.00 C ATOM 120 CE2 PHE A 9 0.543 -3.745 3.856 1.00 0.00 C ATOM 121 CZ PHE A 9 0.303 -5.011 3.291 1.00 0.00 C ATOM 0 H PHE A 9 2.823 -0.014 -0.515 1.00 0.00 H new ATOM 0 HA PHE A 9 0.670 -1.914 -0.652 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.966 -2.332 0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.621 -1.163 1.577 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.566 -4.452 0.169 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.349 -1.769 3.532 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.489 -6.238 1.522 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.252 -3.546 4.877 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.166 -5.786 3.880 1.00 0.00 H new ATOM 131 N ILE A 10 0.109 0.845 0.911 1.00 0.00 N ATOM 132 CA ILE A 10 -0.999 1.571 1.524 1.00 0.00 C ATOM 133 C ILE A 10 -2.194 1.509 0.560 1.00 0.00 C ATOM 134 O ILE A 10 -3.327 1.275 0.977 1.00 0.00 O ATOM 135 CB ILE A 10 -0.576 3.015 1.885 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.814 3.096 2.566 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.638 3.683 2.773 1.00 0.00 C ATOM 138 CD1 ILE A 10 0.972 2.303 3.868 1.00 0.00 C ATOM 0 H ILE A 10 0.876 1.434 0.586 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.294 1.113 2.468 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.495 3.553 0.940 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.565 2.746 1.857 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.035 4.143 2.773 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.323 4.698 3.016 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.589 3.716 2.241 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.757 3.110 3.692 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.983 2.434 4.253 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.254 2.665 4.604 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.792 1.246 3.674 1.00 0.00 H new ATOM 150 N GLU A 11 -1.940 1.599 -0.746 1.00 0.00 N ATOM 151 CA GLU A 11 -3.007 1.823 -1.707 1.00 0.00 C ATOM 152 C GLU A 11 -3.469 0.473 -2.236 1.00 0.00 C ATOM 153 O GLU A 11 -4.636 0.116 -2.122 1.00 0.00 O ATOM 154 CB GLU A 11 -2.545 2.739 -2.851 1.00 0.00 C ATOM 155 CG GLU A 11 -1.959 4.085 -2.405 1.00 0.00 C ATOM 156 CD GLU A 11 -2.873 4.908 -1.494 1.00 0.00 C ATOM 157 OE1 GLU A 11 -2.844 4.654 -0.270 1.00 0.00 O ATOM 158 OE2 GLU A 11 -3.556 5.804 -2.035 1.00 0.00 O ATOM 0 H GLU A 11 -1.009 1.520 -1.155 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.839 2.329 -1.217 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.795 2.210 -3.440 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.392 2.929 -3.510 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.019 3.902 -1.885 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.724 4.675 -3.291 1.00 0.00 H new ATOM 165 N ASN A 12 -2.529 -0.308 -2.779 1.00 0.00 N ATOM 166 CA ASN A 12 -2.806 -1.638 -3.309 1.00 0.00 C ATOM 167 C ASN A 12 -2.965 -2.650 -2.174 1.00 0.00 C ATOM 168 O ASN A 12 -3.516 -3.726 -2.399 1.00 0.00 O ATOM 169 CB ASN A 12 -1.668 -2.111 -4.233 1.00 0.00 C ATOM 170 CG ASN A 12 -1.380 -1.156 -5.386 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.930 -1.287 -6.471 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.500 -0.186 -5.172 1.00 0.00 N ATOM 0 H ASN A 12 -1.551 -0.029 -2.861 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.734 -1.574 -3.878 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.761 -2.238 -3.642 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.924 -3.090 -4.638 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.271 0.469 -5.920 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.053 -0.095 -4.260 1.00 0.00 H new ATOM 179 N GLY A 13 -2.450 -2.339 -0.975 1.00 0.00 N ATOM 180 CA GLY A 13 -2.393 -3.307 0.115 1.00 0.00 C ATOM 181 C GLY A 13 -3.518 -3.085 1.116 1.00 0.00 C ATOM 182 O GLY A 13 -4.349 -3.983 1.273 1.00 0.00 O ATOM 0 H GLY A 13 -2.068 -1.422 -0.742 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.458 -4.317 -0.290 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.432 -3.229 0.623 1.00 0.00 H new ATOM 186 N TRP A 14 -3.546 -1.936 1.807 1.00 0.00 N ATOM 187 CA TRP A 14 -4.640 -1.591 2.710 1.00 0.00 C ATOM 188 C TRP A 14 -5.882 -1.319 1.875 1.00 0.00 C ATOM 189 O TRP A 14 -6.837 -2.093 1.959 1.00 0.00 O ATOM 190 CB TRP A 14 -4.301 -0.405 3.628 1.00 0.00 C ATOM 191 CG TRP A 14 -5.491 0.312 4.204 1.00 0.00 C ATOM 192 CD1 TRP A 14 -6.484 -0.251 4.932 1.00 0.00 C ATOM 193 CD2 TRP A 14 -5.917 1.691 3.965 1.00 0.00 C ATOM 194 NE1 TRP A 14 -7.446 0.695 5.218 1.00 0.00 N ATOM 195 CE2 TRP A 14 -7.177 1.895 4.600 1.00 0.00 C ATOM 196 CE3 TRP A 14 -5.401 2.770 3.217 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -7.892 3.097 4.492 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -6.110 3.978 3.089 1.00 0.00 C ATOM 199 CH2 TRP A 14 -7.356 4.141 3.719 1.00 0.00 C ATOM 0 H TRP A 14 -2.814 -1.228 1.753 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.820 -2.431 3.381 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.681 -0.766 4.448 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.701 0.311 3.066 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.518 -1.285 5.242 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.257 0.526 5.814 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.441 2.666 2.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.840 3.218 4.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.695 4.785 2.503 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.901 5.067 3.609 1.00 0.00 H new ATOM 210 N GLU A 15 -5.870 -0.281 1.029 1.00 0.00 N ATOM 211 CA GLU A 15 -7.085 0.089 0.294 1.00 0.00 C ATOM 212 C GLU A 15 -7.320 -0.800 -0.945 1.00 0.00 C ATOM 213 O GLU A 15 -8.112 -0.478 -1.826 1.00 0.00 O ATOM 214 CB GLU A 15 -7.115 1.602 -0.006 1.00 0.00 C ATOM 215 CG GLU A 15 -8.515 2.149 0.327 1.00 0.00 C ATOM 216 CD GLU A 15 -8.693 3.639 0.006 1.00 0.00 C ATOM 217 OE1 GLU A 15 -8.619 3.988 -1.194 1.00 0.00 O ATOM 218 OE2 GLU A 15 -8.957 4.407 0.958 1.00 0.00 O ATOM 0 H GLU A 15 -5.056 0.303 0.840 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.940 -0.109 0.941 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.358 2.118 0.585 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.879 1.783 -1.055 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.259 1.577 -0.227 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.714 1.989 1.387 1.00 0.00 H new ATOM 225 N GLY A 16 -6.737 -2.003 -0.915 1.00 0.00 N ATOM 226 CA GLY A 16 -7.065 -3.148 -1.741 1.00 0.00 C ATOM 227 C GLY A 16 -7.953 -4.092 -0.939 1.00 0.00 C ATOM 228 O GLY A 16 -9.088 -4.339 -1.336 1.00 0.00 O ATOM 0 H GLY A 16 -5.975 -2.206 -0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.578 -2.826 -2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.156 -3.660 -2.055 1.00 0.00 H new ATOM 232 N MET A 17 -7.482 -4.581 0.221 1.00 0.00 N ATOM 233 CA MET A 17 -8.269 -5.507 1.047 1.00 0.00 C ATOM 234 C MET A 17 -9.546 -4.883 1.619 1.00 0.00 C ATOM 235 O MET A 17 -10.461 -5.606 2.013 1.00 0.00 O ATOM 236 CB MET A 17 -7.414 -6.126 2.158 1.00 0.00 C ATOM 237 CG MET A 17 -6.988 -5.147 3.263 1.00 0.00 C ATOM 238 SD MET A 17 -5.987 -5.874 4.593 1.00 0.00 S ATOM 239 CE MET A 17 -7.233 -6.887 5.438 1.00 0.00 C ATOM 0 H MET A 17 -6.565 -4.351 0.605 1.00 0.00 H new ATOM 0 HA MET A 17 -8.595 -6.301 0.375 1.00 0.00 H new ATOM 0 HB2 MET A 17 -7.971 -6.945 2.613 1.00 0.00 H new ATOM 0 HB3 MET A 17 -6.519 -6.559 1.710 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.423 -4.333 2.808 1.00 0.00 H new ATOM 0 HG3 MET A 17 -7.883 -4.707 3.702 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.807 -7.301 6.352 1.00 0.00 H new ATOM 0 HE2 MET A 17 -8.096 -6.269 5.687 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.546 -7.700 4.783 1.00 0.00 H new ATOM 249 N ILE A 18 -9.624 -3.549 1.639 1.00 0.00 N ATOM 250 CA ILE A 18 -10.849 -2.813 1.936 1.00 0.00 C ATOM 251 C ILE A 18 -11.969 -3.206 0.956 1.00 0.00 C ATOM 252 O ILE A 18 -13.130 -3.241 1.366 1.00 0.00 O ATOM 253 CB ILE A 18 -10.536 -1.297 1.950 1.00 0.00 C ATOM 254 CG1 ILE A 18 -9.719 -0.911 3.206 1.00 0.00 C ATOM 255 CG2 ILE A 18 -11.770 -0.388 1.828 1.00 0.00 C ATOM 256 CD1 ILE A 18 -10.497 -0.903 4.533 1.00 0.00 C ATOM 0 H ILE A 18 -8.825 -2.945 1.446 1.00 0.00 H new ATOM 0 HA ILE A 18 -11.223 -3.075 2.926 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.944 -1.125 1.051 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -8.884 -1.605 3.300 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -9.294 0.080 3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.456 0.656 1.847 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.284 -0.596 0.889 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.446 -0.579 2.661 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.828 -0.619 5.345 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.316 -0.187 4.470 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.899 -1.898 4.725 1.00 0.00 H new ATOM 268 N ASP A 19 -11.651 -3.564 -0.297 1.00 0.00 N ATOM 269 CA ASP A 19 -12.629 -4.053 -1.269 1.00 0.00 C ATOM 270 C ASP A 19 -12.948 -5.533 -1.007 1.00 0.00 C ATOM 271 O ASP A 19 -12.674 -6.414 -1.821 1.00 0.00 O ATOM 272 CB ASP A 19 -12.150 -3.784 -2.707 1.00 0.00 C ATOM 273 CG ASP A 19 -13.243 -4.078 -3.745 1.00 0.00 C ATOM 274 OD1 ASP A 19 -14.435 -3.902 -3.403 1.00 0.00 O ATOM 275 OD2 ASP A 19 -12.872 -4.419 -4.891 1.00 0.00 O ATOM 0 H ASP A 19 -10.700 -3.520 -0.663 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.563 -3.504 -1.149 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.837 -2.744 -2.796 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.275 -4.399 -2.918 1.00 0.00 H new ATOM 280 N GLY A 20 -13.524 -5.811 0.168 1.00 0.00 N ATOM 281 CA GLY A 20 -14.075 -7.115 0.519 1.00 0.00 C ATOM 282 C GLY A 20 -13.033 -8.234 0.609 1.00 0.00 C ATOM 283 O GLY A 20 -13.345 -9.365 0.233 1.00 0.00 O ATOM 0 H GLY A 20 -13.620 -5.120 0.912 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.588 -7.034 1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.825 -7.391 -0.222 1.00 0.00 H new TER 287 GLY A 20