USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 130 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+ -166:sc= -0.0587 (180deg=-0.359) USER MOD Single : A 12 ASN :FLIP amide:sc= -4.22! C(o=-6.7!,f=-4.2!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.457 -3.884 1.552 1.00 0.00 N ATOM 2 CA GLY A 1 -14.156 -2.476 1.355 1.00 0.00 C ATOM 3 C GLY A 1 -12.736 -2.148 1.824 1.00 0.00 C ATOM 4 O GLY A 1 -12.113 -1.214 1.321 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.315 -4.133 1.020 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.660 -4.460 1.213 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.611 -4.068 2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.262 -2.222 0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.874 -1.867 1.904 1.00 0.00 H new ATOM 8 N LEU A 2 -12.267 -2.934 2.782 1.00 0.00 N ATOM 9 CA LEU A 2 -10.933 -2.739 3.323 1.00 0.00 C ATOM 10 C LEU A 2 -9.900 -3.257 2.321 1.00 0.00 C ATOM 11 O LEU A 2 -8.948 -2.554 1.985 1.00 0.00 O ATOM 12 CB LEU A 2 -10.819 -3.375 4.709 1.00 0.00 C ATOM 13 CG LEU A 2 -9.868 -2.685 5.689 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.558 -1.511 6.387 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.288 -3.686 6.690 1.00 0.00 C ATOM 0 H LEU A 2 -12.787 -3.707 3.197 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.732 -1.678 3.468 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.812 -3.403 5.157 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.495 -4.409 4.587 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.031 -2.277 5.122 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.861 -1.038 7.078 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.881 -0.784 5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.425 -1.874 6.939 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.616 -3.168 7.374 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.098 -4.146 7.256 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.736 -4.458 6.154 1.00 0.00 H new ATOM 27 N PHE A 3 -10.122 -4.483 1.871 1.00 0.00 N ATOM 28 CA PHE A 3 -9.223 -5.104 0.915 1.00 0.00 C ATOM 29 C PHE A 3 -9.067 -4.236 -0.335 1.00 0.00 C ATOM 30 O PHE A 3 -8.077 -4.351 -1.056 1.00 0.00 O ATOM 31 CB PHE A 3 -9.847 -6.444 0.516 1.00 0.00 C ATOM 32 CG PHE A 3 -8.830 -7.566 0.304 1.00 0.00 C ATOM 33 CD1 PHE A 3 -7.532 -7.265 0.029 1.00 0.00 C ATOM 34 CD2 PHE A 3 -9.222 -8.865 0.390 1.00 0.00 C ATOM 35 CE1 PHE A 3 -6.588 -8.307 -0.168 1.00 0.00 C ATOM 36 CE2 PHE A 3 -8.278 -9.907 0.192 1.00 0.00 C ATOM 37 CZ PHE A 3 -6.981 -9.606 -0.083 1.00 0.00 C ATOM 0 H PHE A 3 -10.913 -5.063 2.152 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.237 -5.232 1.362 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.553 -6.749 1.289 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.419 -6.308 -0.402 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.220 -6.233 -0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.252 -9.104 0.609 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.557 -8.068 -0.385 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.590 -10.939 0.260 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.263 -10.398 -0.234 1.00 0.00 H new ATOM 47 N GLY A 4 -10.061 -3.388 -0.555 1.00 0.00 N ATOM 48 CA GLY A 4 -10.048 -2.501 -1.706 1.00 0.00 C ATOM 49 C GLY A 4 -9.336 -1.187 -1.377 1.00 0.00 C ATOM 50 O GLY A 4 -8.879 -0.483 -2.276 1.00 0.00 O ATOM 0 H GLY A 4 -10.881 -3.296 0.045 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.548 -2.991 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.070 -2.295 -2.023 1.00 0.00 H new ATOM 54 N ALA A 5 -9.266 -0.897 -0.087 1.00 0.00 N ATOM 55 CA ALA A 5 -8.618 0.320 0.373 1.00 0.00 C ATOM 56 C ALA A 5 -7.107 0.093 0.445 1.00 0.00 C ATOM 57 O ALA A 5 -6.327 1.035 0.314 1.00 0.00 O ATOM 58 CB ALA A 5 -9.210 0.737 1.720 1.00 0.00 C ATOM 0 H ALA A 5 -9.647 -1.484 0.655 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.795 1.136 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.724 1.650 2.064 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.279 0.916 1.608 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.050 -0.057 2.449 1.00 0.00 H new ATOM 64 N ILE A 6 -6.739 -1.163 0.653 1.00 0.00 N ATOM 65 CA ILE A 6 -5.336 -1.526 0.744 1.00 0.00 C ATOM 66 C ILE A 6 -4.560 -0.836 -0.380 1.00 0.00 C ATOM 67 O ILE A 6 -3.477 -0.298 -0.153 1.00 0.00 O ATOM 68 CB ILE A 6 -5.176 -3.048 0.757 1.00 0.00 C ATOM 69 CG1 ILE A 6 -6.000 -3.676 1.882 1.00 0.00 C ATOM 70 CG2 ILE A 6 -3.700 -3.444 0.837 1.00 0.00 C ATOM 71 CD1 ILE A 6 -5.595 -5.134 2.110 1.00 0.00 C ATOM 0 H ILE A 6 -7.389 -1.942 0.761 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.913 -1.176 1.685 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.564 -3.440 -0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.859 -3.108 2.801 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.060 -3.624 1.634 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.615 -4.531 0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.169 -3.044 -0.027 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.264 -3.039 1.750 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.196 -5.557 2.915 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.760 -5.705 1.196 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.540 -5.180 2.382 1.00 0.00 H new ATOM 83 N ALA A 7 -5.145 -0.873 -1.568 1.00 0.00 N ATOM 84 CA ALA A 7 -4.522 -0.258 -2.728 1.00 0.00 C ATOM 85 C ALA A 7 -4.038 1.145 -2.357 1.00 0.00 C ATOM 86 O ALA A 7 -2.934 1.542 -2.728 1.00 0.00 O ATOM 87 CB ALA A 7 -5.515 -0.243 -3.892 1.00 0.00 C ATOM 0 H ALA A 7 -6.044 -1.319 -1.753 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.653 -0.833 -3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.048 0.218 -4.762 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.806 -1.265 -4.135 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.399 0.328 -3.609 1.00 0.00 H new ATOM 93 N GLY A 8 -4.885 1.856 -1.629 1.00 0.00 N ATOM 94 CA GLY A 8 -4.556 3.206 -1.203 1.00 0.00 C ATOM 95 C GLY A 8 -3.380 3.202 -0.224 1.00 0.00 C ATOM 96 O GLY A 8 -2.612 4.160 -0.168 1.00 0.00 O ATOM 0 H GLY A 8 -5.799 1.523 -1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.308 3.815 -2.072 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.425 3.664 -0.731 1.00 0.00 H new ATOM 100 N PHE A 9 -3.277 2.112 0.523 1.00 0.00 N ATOM 101 CA PHE A 9 -2.207 1.969 1.495 1.00 0.00 C ATOM 102 C PHE A 9 -0.892 1.591 0.812 1.00 0.00 C ATOM 103 O PHE A 9 0.186 1.858 1.343 1.00 0.00 O ATOM 104 CB PHE A 9 -2.617 0.845 2.448 1.00 0.00 C ATOM 105 CG PHE A 9 -2.277 1.117 3.914 1.00 0.00 C ATOM 106 CD1 PHE A 9 -3.034 1.986 4.637 1.00 0.00 C ATOM 107 CD2 PHE A 9 -1.219 0.490 4.496 1.00 0.00 C ATOM 108 CE1 PHE A 9 -2.719 2.238 5.999 1.00 0.00 C ATOM 109 CE2 PHE A 9 -0.905 0.743 5.857 1.00 0.00 C ATOM 110 CZ PHE A 9 -1.661 1.612 6.580 1.00 0.00 C ATOM 0 H PHE A 9 -3.917 1.320 0.474 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.053 2.911 2.021 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.691 0.681 2.359 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.127 -0.078 2.137 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.874 2.484 4.176 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.618 -0.200 3.922 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.320 2.927 6.573 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.065 0.245 6.319 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.421 1.805 7.615 1.00 0.00 H new ATOM 120 N ILE A 10 -1.022 0.976 -0.354 1.00 0.00 N ATOM 121 CA ILE A 10 0.144 0.559 -1.114 1.00 0.00 C ATOM 122 C ILE A 10 1.030 1.775 -1.389 1.00 0.00 C ATOM 123 O ILE A 10 2.240 1.638 -1.565 1.00 0.00 O ATOM 124 CB ILE A 10 -0.282 -0.192 -2.378 1.00 0.00 C ATOM 125 CG1 ILE A 10 -1.152 -1.401 -2.031 1.00 0.00 C ATOM 126 CG2 ILE A 10 0.934 -0.583 -3.219 1.00 0.00 C ATOM 127 CD1 ILE A 10 -1.277 -2.348 -3.228 1.00 0.00 C ATOM 0 H ILE A 10 -1.917 0.756 -0.791 1.00 0.00 H new ATOM 0 HA ILE A 10 0.743 -0.147 -0.538 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.891 0.478 -2.985 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.719 -1.934 -1.184 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.142 -1.065 -1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.604 -1.115 -4.111 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.477 0.315 -3.513 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.589 -1.228 -2.634 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.900 -3.199 -2.955 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.732 -1.818 -4.065 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.287 -2.701 -3.517 1.00 0.00 H new ATOM 139 N GLU A 11 0.394 2.936 -1.418 1.00 0.00 N ATOM 140 CA GLU A 11 1.109 4.176 -1.669 1.00 0.00 C ATOM 141 C GLU A 11 2.160 4.411 -0.582 1.00 0.00 C ATOM 142 O GLU A 11 3.123 5.146 -0.794 1.00 0.00 O ATOM 143 CB GLU A 11 0.143 5.358 -1.761 1.00 0.00 C ATOM 144 CG GLU A 11 -0.295 5.818 -0.369 1.00 0.00 C ATOM 145 CD GLU A 11 0.425 7.107 0.033 1.00 0.00 C ATOM 146 OE1 GLU A 11 1.499 7.364 -0.553 1.00 0.00 O ATOM 147 OE2 GLU A 11 -0.115 7.807 0.917 1.00 0.00 O ATOM 0 H GLU A 11 -0.610 3.045 -1.272 1.00 0.00 H new ATOM 0 HA GLU A 11 1.618 4.091 -2.629 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.622 6.184 -2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.732 5.073 -2.346 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.373 5.980 -0.358 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.083 5.036 0.360 1.00 0.00 H new ATOM 154 N ASN A 12 1.941 3.772 0.558 1.00 0.00 N ATOM 155 CA ASN A 12 2.857 3.903 1.677 1.00 0.00 C ATOM 156 C ASN A 12 3.536 2.556 1.935 1.00 0.00 C ATOM 157 O ASN A 12 4.697 2.508 2.336 1.00 0.00 O ATOM 158 CB ASN A 12 2.115 4.309 2.952 1.00 0.00 C ATOM 159 CG ASN A 12 1.296 3.142 3.506 1.00 0.00 C ATOM 160 OD1 ASN A 12 2.022 2.220 4.131 1.00 0.00 O flip ATOM 161 ND2 ASN A 12 0.084 3.082 3.374 1.00 0.00 N flip ATOM 0 H ASN A 12 1.142 3.162 0.730 1.00 0.00 H new ATOM 0 HA ASN A 12 3.589 4.671 1.425 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.831 4.644 3.703 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.457 5.152 2.741 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.413 3.825 2.882 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.432 2.289 3.755 1.00 0.00 H new ATOM 168 N ALA A 13 2.781 1.494 1.695 1.00 0.00 N ATOM 169 CA ALA A 13 3.295 0.150 1.895 1.00 0.00 C ATOM 170 C ALA A 13 4.236 -0.210 0.743 1.00 0.00 C ATOM 171 O ALA A 13 4.997 -1.172 0.834 1.00 0.00 O ATOM 172 CB ALA A 13 2.127 -0.830 2.021 1.00 0.00 C ATOM 0 H ALA A 13 1.817 1.537 1.364 1.00 0.00 H new ATOM 0 HA ALA A 13 3.870 0.094 2.819 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.513 -1.838 2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.506 -0.549 2.872 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.529 -0.802 1.110 1.00 0.00 H new ATOM 178 N TRP A 14 4.153 0.584 -0.315 1.00 0.00 N ATOM 179 CA TRP A 14 4.988 0.362 -1.484 1.00 0.00 C ATOM 180 C TRP A 14 6.141 1.366 -1.439 1.00 0.00 C ATOM 181 O TRP A 14 7.269 1.008 -1.101 1.00 0.00 O ATOM 182 CB TRP A 14 4.165 0.453 -2.770 1.00 0.00 C ATOM 183 CG TRP A 14 4.890 -0.071 -4.012 1.00 0.00 C ATOM 184 CD1 TRP A 14 5.942 -0.899 -4.064 1.00 0.00 C ATOM 185 CD2 TRP A 14 4.573 0.234 -5.386 1.00 0.00 C ATOM 186 NE1 TRP A 14 6.324 -1.151 -5.367 1.00 0.00 N ATOM 187 CE2 TRP A 14 5.464 -0.439 -6.195 1.00 0.00 C ATOM 188 CE3 TRP A 14 3.564 1.051 -5.927 1.00 0.00 C ATOM 189 CZ2 TRP A 14 5.438 -0.364 -7.594 1.00 0.00 C ATOM 190 CZ3 TRP A 14 3.552 1.115 -7.325 1.00 0.00 C ATOM 191 CH2 TRP A 14 4.442 0.445 -8.155 1.00 0.00 C ATOM 0 H TRP A 14 3.521 1.381 -0.387 1.00 0.00 H new ATOM 0 HA TRP A 14 5.404 -0.645 -1.476 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.240 -0.109 -2.638 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.885 1.493 -2.937 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.430 -1.317 -3.196 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.094 -1.749 -5.666 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.855 1.586 -5.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.147 -0.901 -8.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.797 1.729 -7.792 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.366 0.547 -9.227 1.00 0.00 H new ATOM 202 N GLU A 15 5.819 2.604 -1.786 1.00 0.00 N ATOM 203 CA GLU A 15 6.814 3.663 -1.790 1.00 0.00 C ATOM 204 C GLU A 15 7.768 3.499 -0.604 1.00 0.00 C ATOM 205 O GLU A 15 8.953 3.814 -0.707 1.00 0.00 O ATOM 206 CB GLU A 15 6.149 5.041 -1.772 1.00 0.00 C ATOM 207 CG GLU A 15 5.782 5.454 -0.346 1.00 0.00 C ATOM 208 CD GLU A 15 7.003 5.999 0.398 1.00 0.00 C ATOM 209 OE1 GLU A 15 7.784 6.728 -0.251 1.00 0.00 O ATOM 210 OE2 GLU A 15 7.128 5.674 1.598 1.00 0.00 O ATOM 0 H GLU A 15 4.883 2.897 -2.066 1.00 0.00 H new ATOM 0 HA GLU A 15 7.393 3.588 -2.711 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.823 5.780 -2.206 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.252 5.024 -2.392 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.000 6.213 -0.373 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.377 4.597 0.192 1.00 0.00 H new ATOM 217 N GLY A 16 7.216 3.008 0.495 1.00 0.00 N ATOM 218 CA GLY A 16 8.001 2.800 1.699 1.00 0.00 C ATOM 219 C GLY A 16 8.960 1.619 1.531 1.00 0.00 C ATOM 220 O GLY A 16 10.161 1.752 1.760 1.00 0.00 O ATOM 0 H GLY A 16 6.233 2.748 0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.567 3.703 1.929 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.337 2.616 2.543 1.00 0.00 H new ATOM 224 N MET A 17 8.392 0.490 1.132 1.00 0.00 N ATOM 225 CA MET A 17 9.181 -0.713 0.930 1.00 0.00 C ATOM 226 C MET A 17 10.140 -0.549 -0.251 1.00 0.00 C ATOM 227 O MET A 17 11.002 -1.397 -0.477 1.00 0.00 O ATOM 228 CB MET A 17 8.248 -1.898 0.669 1.00 0.00 C ATOM 229 CG MET A 17 8.065 -2.740 1.933 1.00 0.00 C ATOM 230 SD MET A 17 6.968 -1.906 3.069 1.00 0.00 S ATOM 231 CE MET A 17 7.080 -3.005 4.471 1.00 0.00 C ATOM 0 H MET A 17 7.395 0.383 0.943 1.00 0.00 H new ATOM 0 HA MET A 17 9.770 -0.893 1.829 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.279 -1.534 0.327 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.656 -2.518 -0.129 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.658 -3.717 1.673 1.00 0.00 H new ATOM 0 HG3 MET A 17 9.031 -2.913 2.408 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.451 -2.630 5.278 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.744 -4.000 4.181 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.114 -3.056 4.811 1.00 0.00 H new ATOM 241 N ILE A 18 9.957 0.547 -0.971 1.00 0.00 N ATOM 242 CA ILE A 18 10.795 0.834 -2.123 1.00 0.00 C ATOM 243 C ILE A 18 11.902 1.808 -1.713 1.00 0.00 C ATOM 244 O ILE A 18 12.992 1.790 -2.282 1.00 0.00 O ATOM 245 CB ILE A 18 9.945 1.327 -3.296 1.00 0.00 C ATOM 246 CG1 ILE A 18 8.817 0.341 -3.607 1.00 0.00 C ATOM 247 CG2 ILE A 18 10.814 1.611 -4.522 1.00 0.00 C ATOM 248 CD1 ILE A 18 9.289 -0.740 -4.582 1.00 0.00 C ATOM 0 H ILE A 18 9.241 1.247 -0.779 1.00 0.00 H new ATOM 0 HA ILE A 18 11.283 -0.075 -2.474 1.00 0.00 H new ATOM 0 HB ILE A 18 9.479 2.269 -3.008 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.470 -0.123 -2.684 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.969 0.876 -4.034 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.185 1.960 -5.341 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.549 2.378 -4.277 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.328 0.698 -4.823 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.469 -1.428 -4.787 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.613 -0.274 -5.513 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.122 -1.289 -4.142 1.00 0.00 H new ATOM 260 N ASP A 19 11.583 2.636 -0.729 1.00 0.00 N ATOM 261 CA ASP A 19 12.537 3.615 -0.237 1.00 0.00 C ATOM 262 C ASP A 19 13.679 2.893 0.481 1.00 0.00 C ATOM 263 O ASP A 19 14.791 3.412 0.564 1.00 0.00 O ATOM 264 CB ASP A 19 11.880 4.570 0.762 1.00 0.00 C ATOM 265 CG ASP A 19 12.611 5.898 0.965 1.00 0.00 C ATOM 266 OD1 ASP A 19 13.648 6.084 0.291 1.00 0.00 O ATOM 267 OD2 ASP A 19 12.117 6.698 1.788 1.00 0.00 O ATOM 0 H ASP A 19 10.678 2.649 -0.259 1.00 0.00 H new ATOM 0 HA ASP A 19 12.907 4.183 -1.090 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.864 4.779 0.427 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.800 4.066 1.725 1.00 0.00 H new