USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 GLY N :NH3+ -130:sc= 0.121 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.08 K(o=1.1,f=-0.087) USER MOD Single : A 17 MET CE :methyl 175:sc= -0.417 (180deg=-0.512) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.730 -6.474 -0.446 1.00 1.00 N ATOM 2 CA GLY A 1 -12.156 -7.057 0.780 1.00 1.00 C ATOM 3 C GLY A 1 -10.795 -6.440 1.065 1.00 1.00 C ATOM 4 O GLY A 1 -10.491 -5.379 0.528 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.705 -6.163 -0.259 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.158 -5.658 -0.743 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.733 -7.189 -1.202 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.826 -6.884 1.622 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.058 -8.137 0.667 1.00 1.00 H new ATOM 8 N LEU A 2 -9.975 -7.125 1.873 1.00 1.00 N ATOM 9 CA LEU A 2 -8.655 -6.688 2.340 1.00 1.00 C ATOM 10 C LEU A 2 -7.780 -6.119 1.244 1.00 1.00 C ATOM 11 O LEU A 2 -7.129 -5.105 1.449 1.00 1.00 O ATOM 12 CB LEU A 2 -7.937 -7.875 2.980 1.00 1.00 C ATOM 13 CG LEU A 2 -6.731 -7.464 3.851 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.113 -6.586 5.053 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.061 -8.735 4.367 1.00 1.00 C ATOM 0 H LEU A 2 -10.228 -8.044 2.236 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.825 -5.885 3.057 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.646 -8.431 3.593 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.596 -8.550 2.195 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.065 -6.870 3.225 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.216 -6.335 5.620 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.586 -5.670 4.699 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.808 -7.129 5.694 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.204 -8.469 4.986 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.774 -9.307 4.961 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.725 -9.338 3.523 1.00 1.00 H new ATOM 26 N PHE A 3 -7.766 -6.782 0.091 1.00 1.00 N ATOM 27 CA PHE A 3 -6.997 -6.349 -1.077 1.00 1.00 C ATOM 28 C PHE A 3 -7.250 -4.883 -1.445 1.00 1.00 C ATOM 29 O PHE A 3 -6.342 -4.154 -1.832 1.00 1.00 O ATOM 30 CB PHE A 3 -7.326 -7.264 -2.257 1.00 1.00 C ATOM 31 CG PHE A 3 -6.231 -7.308 -3.306 1.00 1.00 C ATOM 32 CD1 PHE A 3 -6.206 -6.356 -4.344 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.215 -8.279 -3.226 1.00 1.00 C ATOM 34 CE1 PHE A 3 -5.173 -6.380 -5.299 1.00 1.00 C ATOM 35 CE2 PHE A 3 -4.184 -8.303 -4.182 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.163 -7.353 -5.218 1.00 1.00 C ATOM 0 H PHE A 3 -8.292 -7.642 -0.063 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.939 -6.422 -0.827 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.505 -8.273 -1.886 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.252 -6.926 -2.722 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.981 -5.606 -4.407 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.227 -9.007 -2.429 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -5.157 -5.650 -6.095 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.408 -9.052 -4.120 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.371 -7.371 -5.952 1.00 1.00 H new ATOM 45 N GLY A 4 -8.492 -4.445 -1.260 1.00 1.00 N ATOM 46 CA GLY A 4 -8.904 -3.059 -1.430 1.00 1.00 C ATOM 47 C GLY A 4 -8.290 -2.141 -0.371 1.00 1.00 C ATOM 48 O GLY A 4 -7.965 -0.997 -0.676 1.00 1.00 O ATOM 0 H GLY A 4 -9.256 -5.060 -0.981 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.612 -2.714 -2.422 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.991 -2.996 -1.378 1.00 1.00 H new ATOM 52 N ALA A 5 -8.084 -2.627 0.859 1.00 1.00 N ATOM 53 CA ALA A 5 -7.393 -1.870 1.891 1.00 1.00 C ATOM 54 C ALA A 5 -5.885 -1.816 1.645 1.00 1.00 C ATOM 55 O ALA A 5 -5.283 -0.765 1.861 1.00 1.00 O ATOM 56 CB ALA A 5 -7.724 -2.446 3.275 1.00 1.00 C ATOM 0 H ALA A 5 -8.393 -3.552 1.159 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.747 -0.840 1.854 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.202 -1.873 4.042 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.799 -2.387 3.446 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.406 -3.488 3.321 1.00 1.00 H new ATOM 62 N ILE A 6 -5.277 -2.890 1.125 1.00 1.00 N ATOM 63 CA ILE A 6 -3.925 -2.829 0.595 1.00 1.00 C ATOM 64 C ILE A 6 -3.858 -1.779 -0.520 1.00 1.00 C ATOM 65 O ILE A 6 -2.927 -0.983 -0.518 1.00 1.00 O ATOM 66 CB ILE A 6 -3.451 -4.226 0.136 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.689 -5.241 1.276 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.970 -4.176 -0.286 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.130 -6.642 1.042 1.00 1.00 C ATOM 0 H ILE A 6 -5.709 -3.812 1.064 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.235 -2.518 1.380 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.023 -4.546 -0.735 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.249 -4.842 2.190 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.762 -5.322 1.447 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.649 -5.167 -0.607 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.850 -3.471 -1.109 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.362 -3.854 0.559 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.353 -7.271 1.903 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.587 -7.072 0.150 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.050 -6.585 0.905 1.00 1.00 H new ATOM 80 N ALA A 7 -4.849 -1.712 -1.419 1.00 1.00 N ATOM 81 CA ALA A 7 -4.862 -0.699 -2.480 1.00 1.00 C ATOM 82 C ALA A 7 -4.996 0.701 -1.866 1.00 1.00 C ATOM 83 O ALA A 7 -4.347 1.637 -2.323 1.00 1.00 O ATOM 84 CB ALA A 7 -5.979 -0.989 -3.487 1.00 1.00 C ATOM 0 H ALA A 7 -5.649 -2.345 -1.432 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.918 -0.737 -3.024 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.973 -0.227 -4.266 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.818 -1.969 -3.936 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.942 -0.978 -2.976 1.00 1.00 H new ATOM 90 N GLY A 8 -5.766 0.819 -0.778 1.00 1.00 N ATOM 91 CA GLY A 8 -5.741 1.954 0.129 1.00 1.00 C ATOM 92 C GLY A 8 -4.310 2.332 0.514 1.00 1.00 C ATOM 93 O GLY A 8 -3.905 3.457 0.234 1.00 1.00 O ATOM 0 H GLY A 8 -6.439 0.104 -0.504 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.230 2.807 -0.341 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.310 1.716 1.028 1.00 1.00 H new ATOM 97 N PHE A 9 -3.546 1.417 1.127 1.00 1.00 N ATOM 98 CA PHE A 9 -2.169 1.660 1.570 1.00 1.00 C ATOM 99 C PHE A 9 -1.250 2.056 0.409 1.00 1.00 C ATOM 100 O PHE A 9 -0.485 3.014 0.540 1.00 1.00 O ATOM 101 CB PHE A 9 -1.624 0.426 2.301 1.00 1.00 C ATOM 102 CG PHE A 9 -0.130 0.486 2.568 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.373 1.364 3.546 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.761 -0.294 1.803 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.757 1.435 3.783 1.00 1.00 C ATOM 106 CE2 PHE A 9 2.146 -0.216 2.038 1.00 1.00 C ATOM 107 CZ PHE A 9 2.644 0.646 3.031 1.00 1.00 C ATOM 0 H PHE A 9 -3.874 0.473 1.331 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.188 2.503 2.261 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.150 0.315 3.249 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -1.843 -0.463 1.709 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.304 1.984 4.115 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.380 -0.952 1.036 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.140 2.098 4.545 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.827 -0.819 1.455 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.707 0.702 3.216 1.00 1.00 H new ATOM 116 N ILE A 10 -1.348 1.360 -0.729 1.00 1.00 N ATOM 117 CA ILE A 10 -0.683 1.686 -1.985 1.00 1.00 C ATOM 118 C ILE A 10 -0.887 3.157 -2.406 1.00 1.00 C ATOM 119 O ILE A 10 -0.007 3.717 -3.055 1.00 1.00 O ATOM 120 CB ILE A 10 -1.093 0.623 -3.033 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.424 -0.714 -2.618 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.765 1.031 -4.473 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.289 -1.789 -3.698 1.00 1.00 C ATOM 0 H ILE A 10 -1.919 0.518 -0.797 1.00 1.00 H new ATOM 0 HA ILE A 10 0.400 1.632 -1.873 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.178 0.514 -3.039 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.572 -0.490 -2.237 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -0.995 -1.135 -1.790 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.079 0.241 -5.155 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.292 1.953 -4.719 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.309 1.190 -4.571 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.194 -2.670 -3.276 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.278 -2.060 -4.068 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.313 -1.404 -4.521 1.00 1.00 H new ATOM 134 N GLU A 11 -1.960 3.825 -1.966 1.00 1.00 N ATOM 135 CA GLU A 11 -2.199 5.247 -2.215 1.00 1.00 C ATOM 136 C GLU A 11 -2.057 6.104 -0.938 1.00 1.00 C ATOM 137 O GLU A 11 -2.235 7.319 -0.992 1.00 1.00 O ATOM 138 CB GLU A 11 -3.596 5.409 -2.835 1.00 1.00 C ATOM 139 CG GLU A 11 -3.776 4.693 -4.187 1.00 1.00 C ATOM 140 CD GLU A 11 -2.778 5.112 -5.275 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.401 6.306 -5.298 1.00 1.00 O ATOM 142 OE2 GLU A 11 -2.432 4.234 -6.097 1.00 1.00 O ATOM 0 H GLU A 11 -2.698 3.383 -1.418 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.438 5.610 -2.906 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.338 5.028 -2.134 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -3.800 6.471 -2.970 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.688 3.618 -4.028 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.787 4.880 -4.549 1.00 1.00 H new ATOM 147 N ASN A 12 -1.768 5.501 0.225 1.00 1.00 N ATOM 148 CA ASN A 12 -1.869 6.118 1.550 1.00 1.00 C ATOM 149 C ASN A 12 -0.852 5.447 2.478 1.00 1.00 C ATOM 150 O ASN A 12 -1.210 4.675 3.369 1.00 1.00 O ATOM 151 CB ASN A 12 -3.288 6.000 2.151 1.00 1.00 C ATOM 152 CG ASN A 12 -4.374 6.709 1.352 1.00 1.00 C ATOM 153 OD1 ASN A 12 -4.701 7.860 1.613 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.977 6.014 0.398 1.00 1.00 N ATOM 0 H ASN A 12 -1.446 4.534 0.267 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.658 7.182 1.447 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.547 4.944 2.234 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -3.275 6.406 3.162 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.734 6.436 -0.140 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -4.684 5.057 0.202 1.00 1.00 H new ATOM 160 N GLY A 13 0.430 5.745 2.260 1.00 1.00 N ATOM 161 CA GLY A 13 1.524 5.311 3.129 1.00 1.00 C ATOM 162 C GLY A 13 2.512 4.366 2.449 1.00 1.00 C ATOM 163 O GLY A 13 3.544 4.061 3.050 1.00 1.00 O ATOM 0 H GLY A 13 0.741 6.302 1.464 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.062 6.189 3.486 1.00 1.00 H new ATOM 0 HA3 GLY A 13 1.105 4.815 4.005 1.00 1.00 H new ATOM 167 N TRP A 14 2.232 3.957 1.201 1.00 1.00 N ATOM 168 CA TRP A 14 3.070 3.104 0.355 1.00 1.00 C ATOM 169 C TRP A 14 4.554 3.418 0.477 1.00 1.00 C ATOM 170 O TRP A 14 5.368 2.502 0.545 1.00 1.00 O ATOM 171 CB TRP A 14 2.652 3.303 -1.104 1.00 1.00 C ATOM 172 CG TRP A 14 3.356 2.505 -2.169 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.137 1.413 -1.997 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.402 2.784 -3.600 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.600 0.963 -3.216 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.184 1.781 -4.244 1.00 1.00 C ATOM 177 CE3 TRP A 14 2.902 3.822 -4.408 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.419 1.785 -5.629 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.123 3.838 -5.798 1.00 1.00 C ATOM 180 CH2 TRP A 14 3.874 2.818 -6.410 1.00 1.00 C ATOM 0 H TRP A 14 1.367 4.229 0.734 1.00 1.00 H new ATOM 0 HA TRP A 14 2.924 2.076 0.686 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.587 3.084 -1.176 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.778 4.359 -1.344 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.365 0.960 -1.044 1.00 1.00 H new ATOM 0 HE1 TRP A 14 5.177 0.131 -3.341 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.338 4.622 -3.953 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 5.010 1.005 -6.087 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.714 4.638 -6.398 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.031 2.829 -7.478 1.00 1.00 H new ATOM 190 N GLU A 15 4.894 4.706 0.517 1.00 1.00 N ATOM 191 CA GLU A 15 6.258 5.205 0.535 1.00 1.00 C ATOM 192 C GLU A 15 7.117 4.529 1.620 1.00 1.00 C ATOM 193 O GLU A 15 8.284 4.225 1.373 1.00 1.00 O ATOM 194 CB GLU A 15 6.194 6.726 0.691 1.00 1.00 C ATOM 195 CG GLU A 15 7.567 7.397 0.567 1.00 1.00 C ATOM 196 CD GLU A 15 7.429 8.921 0.573 1.00 1.00 C ATOM 197 OE1 GLU A 15 7.225 9.474 1.677 1.00 1.00 O ATOM 198 OE2 GLU A 15 7.512 9.510 -0.527 1.00 1.00 O ATOM 0 H GLU A 15 4.199 5.452 0.538 1.00 1.00 H new ATOM 0 HA GLU A 15 6.757 4.956 -0.401 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.525 7.136 -0.066 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.763 6.969 1.662 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.207 7.082 1.391 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.052 7.075 -0.354 1.00 1.00 H new ATOM 203 N GLY A 16 6.529 4.186 2.777 1.00 1.00 N ATOM 204 CA GLY A 16 7.235 3.487 3.849 1.00 1.00 C ATOM 205 C GLY A 16 7.665 2.061 3.478 1.00 1.00 C ATOM 206 O GLY A 16 8.540 1.503 4.134 1.00 1.00 O ATOM 0 H GLY A 16 5.552 4.388 2.990 1.00 1.00 H new ATOM 0 HA2 GLY A 16 8.118 4.063 4.126 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.593 3.446 4.729 1.00 1.00 H new ATOM 210 N MET A 17 7.060 1.469 2.441 1.00 1.00 N ATOM 211 CA MET A 17 7.481 0.224 1.805 1.00 1.00 C ATOM 212 C MET A 17 8.217 0.447 0.477 1.00 1.00 C ATOM 213 O MET A 17 8.772 -0.514 -0.050 1.00 1.00 O ATOM 214 CB MET A 17 6.263 -0.701 1.620 1.00 1.00 C ATOM 215 CG MET A 17 5.919 -1.471 2.903 1.00 1.00 C ATOM 216 SD MET A 17 6.599 -3.156 3.023 1.00 1.00 S ATOM 217 CE MET A 17 8.389 -2.870 2.927 1.00 1.00 C ATOM 0 H MET A 17 6.227 1.866 2.006 1.00 1.00 H new ATOM 0 HA MET A 17 8.203 -0.255 2.467 1.00 1.00 H new ATOM 0 HB2 MET A 17 5.402 -0.108 1.312 1.00 1.00 H new ATOM 0 HB3 MET A 17 6.466 -1.409 0.817 1.00 1.00 H new ATOM 0 HG2 MET A 17 6.275 -0.894 3.757 1.00 1.00 H new ATOM 0 HG3 MET A 17 4.834 -1.531 2.989 1.00 1.00 H new ATOM 0 HE1 MET A 17 8.917 -3.812 3.078 1.00 1.00 H new ATOM 0 HE2 MET A 17 8.641 -2.466 1.946 1.00 1.00 H new ATOM 0 HE3 MET A 17 8.686 -2.160 3.699 1.00 1.00 H new ATOM 225 N ILE A 18 8.244 1.671 -0.071 1.00 1.00 N ATOM 226 CA ILE A 18 9.141 2.037 -1.163 1.00 1.00 C ATOM 227 C ILE A 18 10.564 2.119 -0.591 1.00 1.00 C ATOM 228 O ILE A 18 11.503 1.614 -1.213 1.00 1.00 O ATOM 229 CB ILE A 18 8.695 3.340 -1.855 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.297 3.119 -2.470 1.00 1.00 C ATOM 231 CG2 ILE A 18 9.697 3.731 -2.950 1.00 1.00 C ATOM 232 CD1 ILE A 18 6.795 4.303 -3.291 1.00 1.00 C ATOM 0 H ILE A 18 7.640 2.433 0.236 1.00 1.00 H new ATOM 0 HA ILE A 18 9.115 1.280 -1.947 1.00 1.00 H new ATOM 0 HB ILE A 18 8.655 4.148 -1.125 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.325 2.233 -3.105 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.586 2.915 -1.670 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.370 4.653 -3.430 1.00 1.00 H new ATOM 0 HG22 ILE A 18 10.681 3.883 -2.506 1.00 1.00 H new ATOM 0 HG23 ILE A 18 9.753 2.935 -3.693 1.00 1.00 H new ATOM 0 HD11 ILE A 18 5.807 4.075 -3.692 1.00 1.00 H new ATOM 0 HD12 ILE A 18 6.734 5.187 -2.656 1.00 1.00 H new ATOM 0 HD13 ILE A 18 7.485 4.494 -4.113 1.00 1.00 H new ATOM 243 N ASP A 19 10.700 2.729 0.595 1.00 1.00 N ATOM 244 CA ASP A 19 11.934 2.775 1.376 1.00 1.00 C ATOM 245 C ASP A 19 12.447 1.360 1.710 1.00 1.00 C ATOM 246 O ASP A 19 11.758 0.357 1.500 1.00 1.00 O ATOM 247 CB ASP A 19 11.696 3.626 2.639 1.00 1.00 C ATOM 248 CG ASP A 19 12.980 3.939 3.420 1.00 1.00 C ATOM 249 OD1 ASP A 19 14.069 3.882 2.800 1.00 1.00 O ATOM 250 OD2 ASP A 19 12.863 4.206 4.634 1.00 1.00 O ATOM 0 H ASP A 19 9.927 3.218 1.047 1.00 1.00 H new ATOM 0 HA ASP A 19 12.720 3.244 0.784 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.218 4.563 2.351 1.00 1.00 H new ATOM 0 HB3 ASP A 19 11.001 3.102 3.295 1.00 1.00 H new