USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=1 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+ -165:sc= -0.0535 (180deg=-0.352) USER MOD Single : A 12 ASN : amide:sc= -0.165 K(o=-0.17,f=-2!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.773 -3.383 0.949 1.00 0.00 N ATOM 2 CA GLY A 1 -14.376 -1.986 0.925 1.00 0.00 C ATOM 3 C GLY A 1 -12.950 -1.812 1.450 1.00 0.00 C ATOM 4 O GLY A 1 -12.254 -0.871 1.070 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.624 -3.512 0.365 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.002 -3.970 0.571 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.978 -3.669 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.442 -1.603 -0.093 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.065 -1.398 1.532 1.00 0.00 H new ATOM 8 N LEU A 2 -12.555 -2.735 2.315 1.00 0.00 N ATOM 9 CA LEU A 2 -11.224 -2.697 2.895 1.00 0.00 C ATOM 10 C LEU A 2 -10.204 -3.165 1.856 1.00 0.00 C ATOM 11 O LEU A 2 -9.199 -2.496 1.620 1.00 0.00 O ATOM 12 CB LEU A 2 -11.185 -3.496 4.200 1.00 0.00 C ATOM 13 CG LEU A 2 -10.213 -2.990 5.268 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.604 -1.591 5.745 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.108 -3.982 6.428 1.00 0.00 C ATOM 0 H LEU A 2 -13.134 -3.514 2.628 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.956 -1.676 3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.188 -3.507 4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.928 -4.528 3.963 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.222 -2.913 4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.897 -1.255 6.504 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.587 -0.901 4.901 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.607 -1.619 6.170 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.411 -3.598 7.173 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.089 -4.114 6.883 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.749 -4.941 6.055 1.00 0.00 H new ATOM 27 N PHE A 3 -10.498 -4.313 1.261 1.00 0.00 N ATOM 28 CA PHE A 3 -9.620 -4.880 0.252 1.00 0.00 C ATOM 29 C PHE A 3 -9.378 -3.884 -0.885 1.00 0.00 C ATOM 30 O PHE A 3 -8.379 -3.982 -1.597 1.00 0.00 O ATOM 31 CB PHE A 3 -10.324 -6.115 -0.310 1.00 0.00 C ATOM 32 CG PHE A 3 -9.380 -7.273 -0.640 1.00 0.00 C ATOM 33 CD1 PHE A 3 -8.778 -7.335 -1.859 1.00 0.00 C ATOM 34 CD2 PHE A 3 -9.141 -8.241 0.285 1.00 0.00 C ATOM 35 CE1 PHE A 3 -7.903 -8.410 -2.165 1.00 0.00 C ATOM 36 CE2 PHE A 3 -8.264 -9.315 -0.021 1.00 0.00 C ATOM 37 CZ PHE A 3 -7.664 -9.377 -1.238 1.00 0.00 C ATOM 0 H PHE A 3 -11.332 -4.865 1.459 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.655 -5.128 0.694 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.065 -6.458 0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.866 -5.833 -1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.966 -6.566 -2.594 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.618 -8.193 1.253 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -7.427 -8.460 -3.133 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.074 -10.083 0.714 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.997 -10.194 -1.470 1.00 0.00 H new ATOM 47 N GLY A 4 -10.308 -2.949 -1.019 1.00 0.00 N ATOM 48 CA GLY A 4 -10.207 -1.937 -2.057 1.00 0.00 C ATOM 49 C GLY A 4 -9.422 -0.721 -1.562 1.00 0.00 C ATOM 50 O GLY A 4 -8.905 0.056 -2.363 1.00 0.00 O ATOM 0 H GLY A 4 -11.134 -2.871 -0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.716 -2.359 -2.934 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.205 -1.628 -2.367 1.00 0.00 H new ATOM 54 N ALA A 5 -9.357 -0.594 -0.245 1.00 0.00 N ATOM 55 CA ALA A 5 -8.645 0.515 0.366 1.00 0.00 C ATOM 56 C ALA A 5 -7.154 0.179 0.439 1.00 0.00 C ATOM 57 O ALA A 5 -6.311 1.075 0.438 1.00 0.00 O ATOM 58 CB ALA A 5 -9.244 0.812 1.743 1.00 0.00 C ATOM 0 H ALA A 5 -9.786 -1.241 0.416 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.751 1.417 -0.236 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.709 1.644 2.201 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.296 1.074 1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.154 -0.070 2.377 1.00 0.00 H new ATOM 64 N ILE A 6 -6.875 -1.115 0.503 1.00 0.00 N ATOM 65 CA ILE A 6 -5.500 -1.580 0.577 1.00 0.00 C ATOM 66 C ILE A 6 -4.651 -0.816 -0.441 1.00 0.00 C ATOM 67 O ILE A 6 -3.543 -0.382 -0.130 1.00 0.00 O ATOM 68 CB ILE A 6 -5.439 -3.100 0.410 1.00 0.00 C ATOM 69 CG1 ILE A 6 -6.333 -3.800 1.435 1.00 0.00 C ATOM 70 CG2 ILE A 6 -3.996 -3.601 0.471 1.00 0.00 C ATOM 71 CD1 ILE A 6 -6.030 -5.299 1.495 1.00 0.00 C ATOM 0 H ILE A 6 -7.577 -1.855 0.505 1.00 0.00 H new ATOM 0 HA ILE A 6 -5.081 -1.373 1.562 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.825 -3.351 -0.578 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.182 -3.355 2.419 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.380 -3.647 1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.981 -4.684 0.350 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.416 -3.139 -0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.560 -3.338 1.435 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.679 -5.772 2.231 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.206 -5.745 0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.989 -5.449 1.780 1.00 0.00 H new ATOM 83 N ALA A 7 -5.205 -0.674 -1.636 1.00 0.00 N ATOM 84 CA ALA A 7 -4.512 0.031 -2.702 1.00 0.00 C ATOM 85 C ALA A 7 -3.948 1.344 -2.157 1.00 0.00 C ATOM 86 O ALA A 7 -2.812 1.708 -2.456 1.00 0.00 O ATOM 87 CB ALA A 7 -5.469 0.250 -3.876 1.00 0.00 C ATOM 0 H ALA A 7 -6.125 -1.035 -1.890 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.674 -0.560 -3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.949 0.779 -4.675 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.818 -0.714 -4.246 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.322 0.842 -3.544 1.00 0.00 H new ATOM 93 N GLY A 8 -4.768 2.021 -1.365 1.00 0.00 N ATOM 94 CA GLY A 8 -4.365 3.285 -0.775 1.00 0.00 C ATOM 95 C GLY A 8 -3.219 3.087 0.219 1.00 0.00 C ATOM 96 O GLY A 8 -2.393 3.979 0.406 1.00 0.00 O ATOM 0 H GLY A 8 -5.710 1.717 -1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.055 3.974 -1.560 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.215 3.741 -0.268 1.00 0.00 H new ATOM 100 N PHE A 9 -3.206 1.912 0.831 1.00 0.00 N ATOM 101 CA PHE A 9 -2.174 1.585 1.801 1.00 0.00 C ATOM 102 C PHE A 9 -0.867 1.202 1.103 1.00 0.00 C ATOM 103 O PHE A 9 0.210 1.331 1.683 1.00 0.00 O ATOM 104 CB PHE A 9 -2.681 0.385 2.603 1.00 0.00 C ATOM 105 CG PHE A 9 -1.817 0.041 3.819 1.00 0.00 C ATOM 106 CD1 PHE A 9 -1.443 1.020 4.686 1.00 0.00 C ATOM 107 CD2 PHE A 9 -1.423 -1.244 4.032 1.00 0.00 C ATOM 108 CE1 PHE A 9 -0.642 0.700 5.814 1.00 0.00 C ATOM 109 CE2 PHE A 9 -0.621 -1.563 5.159 1.00 0.00 C ATOM 110 CZ PHE A 9 -0.247 -0.585 6.027 1.00 0.00 C ATOM 0 H PHE A 9 -3.893 1.175 0.674 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.975 2.446 2.438 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.698 0.588 2.938 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.729 -0.484 1.947 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.755 2.040 4.517 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.720 -2.021 3.344 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.346 1.477 6.503 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.308 -2.583 5.327 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.363 -0.828 6.885 1.00 0.00 H new ATOM 120 N ILE A 10 -1.006 0.740 -0.131 1.00 0.00 N ATOM 121 CA ILE A 10 0.151 0.338 -0.912 1.00 0.00 C ATOM 122 C ILE A 10 1.120 1.516 -1.025 1.00 0.00 C ATOM 123 O ILE A 10 2.326 1.321 -1.170 1.00 0.00 O ATOM 124 CB ILE A 10 -0.287 -0.228 -2.265 1.00 0.00 C ATOM 125 CG1 ILE A 10 -1.242 -1.410 -2.081 1.00 0.00 C ATOM 126 CG2 ILE A 10 0.924 -0.599 -3.123 1.00 0.00 C ATOM 127 CD1 ILE A 10 -1.396 -2.199 -3.383 1.00 0.00 C ATOM 0 H ILE A 10 -1.901 0.635 -0.609 1.00 0.00 H new ATOM 0 HA ILE A 10 0.686 -0.469 -0.411 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.834 0.549 -2.799 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.867 -2.067 -1.296 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.216 -1.047 -1.754 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.584 -0.999 -4.079 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.533 0.288 -3.297 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.519 -1.352 -2.606 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.080 -3.033 -3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.794 -1.546 -4.159 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.424 -2.581 -3.694 1.00 0.00 H new ATOM 139 N GLU A 11 0.557 2.713 -0.954 1.00 0.00 N ATOM 140 CA GLU A 11 1.356 3.923 -1.045 1.00 0.00 C ATOM 141 C GLU A 11 2.372 3.977 0.097 1.00 0.00 C ATOM 142 O GLU A 11 3.375 4.682 0.008 1.00 0.00 O ATOM 143 CB GLU A 11 0.468 5.168 -1.047 1.00 0.00 C ATOM 144 CG GLU A 11 0.085 5.571 0.378 1.00 0.00 C ATOM 145 CD GLU A 11 -0.933 6.714 0.371 1.00 0.00 C ATOM 146 OE1 GLU A 11 -1.003 7.405 -0.669 1.00 0.00 O ATOM 147 OE2 GLU A 11 -1.620 6.870 1.404 1.00 0.00 O ATOM 0 H GLU A 11 -0.444 2.871 -0.834 1.00 0.00 H new ATOM 0 HA GLU A 11 1.901 3.904 -1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.991 5.991 -1.533 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.433 4.975 -1.629 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.332 4.712 0.903 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.977 5.877 0.925 1.00 0.00 H new ATOM 154 N ASN A 12 2.076 3.221 1.145 1.00 0.00 N ATOM 155 CA ASN A 12 2.951 3.172 2.304 1.00 0.00 C ATOM 156 C ASN A 12 3.570 1.778 2.413 1.00 0.00 C ATOM 157 O ASN A 12 4.721 1.636 2.823 1.00 0.00 O ATOM 158 CB ASN A 12 2.173 3.447 3.592 1.00 0.00 C ATOM 159 CG ASN A 12 2.181 4.939 3.930 1.00 0.00 C ATOM 160 OD1 ASN A 12 3.063 5.686 3.540 1.00 0.00 O ATOM 161 ND2 ASN A 12 1.150 5.330 4.674 1.00 0.00 N ATOM 0 H ASN A 12 1.242 2.638 1.215 1.00 0.00 H new ATOM 0 HA ASN A 12 3.721 3.933 2.178 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.145 3.101 3.481 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.612 2.882 4.414 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.063 6.308 4.952 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.446 4.652 4.967 1.00 0.00 H new ATOM 168 N ALA A 13 2.778 0.783 2.039 1.00 0.00 N ATOM 169 CA ALA A 13 3.234 -0.596 2.090 1.00 0.00 C ATOM 170 C ALA A 13 4.185 -0.858 0.921 1.00 0.00 C ATOM 171 O ALA A 13 4.898 -1.859 0.908 1.00 0.00 O ATOM 172 CB ALA A 13 2.025 -1.534 2.079 1.00 0.00 C ATOM 0 H ALA A 13 1.824 0.905 1.700 1.00 0.00 H new ATOM 0 HA ALA A 13 3.785 -0.784 3.012 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.367 -2.568 2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.396 -1.327 2.945 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.450 -1.375 1.167 1.00 0.00 H new ATOM 178 N TRP A 14 4.165 0.061 -0.034 1.00 0.00 N ATOM 179 CA TRP A 14 5.017 -0.057 -1.206 1.00 0.00 C ATOM 180 C TRP A 14 6.211 0.881 -1.019 1.00 0.00 C ATOM 181 O TRP A 14 7.313 0.435 -0.706 1.00 0.00 O ATOM 182 CB TRP A 14 4.229 0.225 -2.486 1.00 0.00 C ATOM 183 CG TRP A 14 4.963 -0.175 -3.768 1.00 0.00 C ATOM 184 CD1 TRP A 14 5.982 -1.035 -3.902 1.00 0.00 C ATOM 185 CD2 TRP A 14 4.692 0.309 -5.101 1.00 0.00 C ATOM 186 NE1 TRP A 14 6.385 -1.141 -5.218 1.00 0.00 N ATOM 187 CE2 TRP A 14 5.575 -0.298 -5.969 1.00 0.00 C ATOM 188 CE3 TRP A 14 3.731 1.229 -5.557 1.00 0.00 C ATOM 189 CZ2 TRP A 14 5.586 -0.050 -7.348 1.00 0.00 C ATOM 190 CZ3 TRP A 14 3.755 1.465 -6.937 1.00 0.00 C ATOM 191 CH2 TRP A 14 4.639 0.862 -7.824 1.00 0.00 C ATOM 0 H TRP A 14 3.572 0.891 -0.020 1.00 0.00 H new ATOM 0 HA TRP A 14 5.389 -1.076 -1.312 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.280 -0.309 -2.441 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.995 1.289 -2.530 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.431 -1.577 -3.083 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.138 -1.730 -5.574 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.030 1.715 -4.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.288 -0.537 -8.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 3.037 2.164 -7.340 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.595 1.097 -8.877 1.00 0.00 H new ATOM 202 N GLU A 15 5.950 2.165 -1.219 1.00 0.00 N ATOM 203 CA GLU A 15 6.989 3.170 -1.076 1.00 0.00 C ATOM 204 C GLU A 15 7.907 2.823 0.097 1.00 0.00 C ATOM 205 O GLU A 15 9.126 2.956 -0.003 1.00 0.00 O ATOM 206 CB GLU A 15 6.383 4.565 -0.905 1.00 0.00 C ATOM 207 CG GLU A 15 7.466 5.644 -0.966 1.00 0.00 C ATOM 208 CD GLU A 15 6.845 7.041 -1.045 1.00 0.00 C ATOM 209 OE1 GLU A 15 5.599 7.102 -1.127 1.00 0.00 O ATOM 210 OE2 GLU A 15 7.629 8.012 -1.022 1.00 0.00 O ATOM 0 H GLU A 15 5.034 2.532 -1.479 1.00 0.00 H new ATOM 0 HA GLU A 15 7.586 3.179 -1.988 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.643 4.742 -1.686 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.859 4.624 0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.103 5.575 -0.084 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.103 5.476 -1.834 1.00 0.00 H new ATOM 217 N GLY A 16 7.287 2.385 1.183 1.00 0.00 N ATOM 218 CA GLY A 16 8.033 2.017 2.374 1.00 0.00 C ATOM 219 C GLY A 16 8.893 0.778 2.122 1.00 0.00 C ATOM 220 O GLY A 16 10.072 0.754 2.473 1.00 0.00 O ATOM 0 H GLY A 16 6.276 2.277 1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.668 2.848 2.681 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.342 1.824 3.195 1.00 0.00 H new ATOM 224 N MET A 17 8.270 -0.222 1.515 1.00 0.00 N ATOM 225 CA MET A 17 8.965 -1.462 1.211 1.00 0.00 C ATOM 226 C MET A 17 10.043 -1.241 0.148 1.00 0.00 C ATOM 227 O MET A 17 10.844 -2.134 -0.125 1.00 0.00 O ATOM 228 CB MET A 17 7.960 -2.501 0.711 1.00 0.00 C ATOM 229 CG MET A 17 8.675 -3.689 0.065 1.00 0.00 C ATOM 230 SD MET A 17 7.543 -5.056 -0.122 1.00 0.00 S ATOM 231 CE MET A 17 7.620 -5.283 -1.891 1.00 0.00 C ATOM 0 H MET A 17 7.292 -0.199 1.226 1.00 0.00 H new ATOM 0 HA MET A 17 9.447 -1.818 2.121 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.347 -2.849 1.543 1.00 0.00 H new ATOM 0 HB3 MET A 17 7.285 -2.041 -0.011 1.00 0.00 H new ATOM 0 HG2 MET A 17 9.072 -3.400 -0.908 1.00 0.00 H new ATOM 0 HG3 MET A 17 9.524 -3.991 0.679 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.966 -6.105 -2.181 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.297 -4.369 -2.390 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.644 -5.513 -2.184 1.00 0.00 H new ATOM 241 N ILE A 18 10.029 -0.046 -0.424 1.00 0.00 N ATOM 242 CA ILE A 18 10.994 0.305 -1.452 1.00 0.00 C ATOM 243 C ILE A 18 12.177 1.031 -0.807 1.00 0.00 C ATOM 244 O ILE A 18 13.327 0.808 -1.183 1.00 0.00 O ATOM 245 CB ILE A 18 10.321 1.100 -2.572 1.00 0.00 C ATOM 246 CG1 ILE A 18 9.164 0.309 -3.186 1.00 0.00 C ATOM 247 CG2 ILE A 18 11.341 1.535 -3.626 1.00 0.00 C ATOM 248 CD1 ILE A 18 9.656 -0.591 -4.320 1.00 0.00 C ATOM 0 H ILE A 18 9.364 0.692 -0.195 1.00 0.00 H new ATOM 0 HA ILE A 18 11.389 -0.594 -1.926 1.00 0.00 H new ATOM 0 HB ILE A 18 9.898 2.007 -2.140 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.685 -0.298 -2.417 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.409 0.998 -3.565 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.836 2.098 -4.411 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.100 2.163 -3.160 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.815 0.654 -4.059 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.814 -1.142 -4.739 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.112 0.021 -5.098 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.393 -1.294 -3.933 1.00 0.00 H new ATOM 260 N ASP A 19 11.854 1.885 0.154 1.00 0.00 N ATOM 261 CA ASP A 19 12.875 2.644 0.854 1.00 0.00 C ATOM 262 C ASP A 19 13.926 3.123 -0.150 1.00 0.00 C ATOM 263 O ASP A 19 14.936 2.454 -0.362 1.00 0.00 O ATOM 264 CB ASP A 19 13.580 1.783 1.903 1.00 0.00 C ATOM 265 CG ASP A 19 12.986 1.863 3.311 1.00 0.00 C ATOM 266 OD1 ASP A 19 11.812 2.280 3.409 1.00 0.00 O ATOM 267 OD2 ASP A 19 13.720 1.506 4.258 1.00 0.00 O ATOM 0 H ASP A 19 10.899 2.067 0.464 1.00 0.00 H new ATOM 0 HA ASP A 19 12.390 3.487 1.347 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.557 0.744 1.574 1.00 0.00 H new ATOM 0 HB3 ASP A 19 14.628 2.079 1.950 1.00 0.00 H new