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+ -167:sc= -0.0919 (180deg=-0.369) USER MOD Single : A 12 ASN : amide:sc= -0.76 X(o=-0.76,f=-1!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.643 -3.678 1.580 1.00 0.00 N ATOM 2 CA GLY A 1 -14.298 -2.273 1.449 1.00 0.00 C ATOM 3 C GLY A 1 -12.858 -2.016 1.898 1.00 0.00 C ATOM 4 O GLY A 1 -12.215 -1.080 1.429 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.531 -3.866 1.072 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.883 -4.261 1.176 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.763 -3.914 2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.420 -1.960 0.412 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.982 -1.670 2.046 1.00 0.00 H new ATOM 8 N LEU A 2 -12.395 -2.865 2.803 1.00 0.00 N ATOM 9 CA LEU A 2 -11.043 -2.743 3.322 1.00 0.00 C ATOM 10 C LEU A 2 -10.050 -3.241 2.269 1.00 0.00 C ATOM 11 O LEU A 2 -9.084 -2.552 1.948 1.00 0.00 O ATOM 12 CB LEU A 2 -10.920 -3.457 4.670 1.00 0.00 C ATOM 13 CG LEU A 2 -9.923 -2.850 5.661 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.476 -1.562 6.275 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.525 -3.870 6.731 1.00 0.00 C ATOM 0 H LEU A 2 -12.932 -3.641 3.191 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.803 -1.698 3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.903 -3.476 5.140 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.634 -4.493 4.486 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.017 -2.584 5.116 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.749 -1.151 6.975 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.669 -0.836 5.485 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.404 -1.780 6.803 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.816 -3.414 7.422 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.412 -4.188 7.278 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.063 -4.735 6.255 1.00 0.00 H new ATOM 27 N PHE A 3 -10.324 -4.434 1.763 1.00 0.00 N ATOM 28 CA PHE A 3 -9.467 -5.032 0.753 1.00 0.00 C ATOM 29 C PHE A 3 -9.311 -4.104 -0.454 1.00 0.00 C ATOM 30 O PHE A 3 -8.342 -4.211 -1.203 1.00 0.00 O ATOM 31 CB PHE A 3 -10.144 -6.327 0.301 1.00 0.00 C ATOM 32 CG PHE A 3 -9.169 -7.469 0.005 1.00 0.00 C ATOM 33 CD1 PHE A 3 -8.532 -8.101 1.027 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.941 -7.852 -1.279 1.00 0.00 C ATOM 35 CE1 PHE A 3 -7.627 -9.161 0.753 1.00 0.00 C ATOM 36 CE2 PHE A 3 -8.036 -8.912 -1.554 1.00 0.00 C ATOM 37 CZ PHE A 3 -7.399 -9.543 -0.533 1.00 0.00 C ATOM 0 H PHE A 3 -11.127 -5.003 2.033 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.476 -5.214 1.168 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.841 -6.649 1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.732 -6.124 -0.594 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.714 -7.797 2.047 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.448 -7.351 -2.090 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -7.121 -9.663 1.564 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.854 -9.216 -2.574 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.711 -10.349 -0.742 1.00 0.00 H new ATOM 47 N GLY A 4 -10.281 -3.214 -0.605 1.00 0.00 N ATOM 48 CA GLY A 4 -10.264 -2.268 -1.707 1.00 0.00 C ATOM 49 C GLY A 4 -9.506 -0.995 -1.326 1.00 0.00 C ATOM 50 O GLY A 4 -9.052 -0.253 -2.197 1.00 0.00 O ATOM 0 H GLY A 4 -11.084 -3.128 0.018 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.796 -2.727 -2.578 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.286 -2.016 -1.990 1.00 0.00 H new ATOM 54 N ALA A 5 -9.393 -0.780 -0.023 1.00 0.00 N ATOM 55 CA ALA A 5 -8.699 0.391 0.484 1.00 0.00 C ATOM 56 C ALA A 5 -7.194 0.114 0.512 1.00 0.00 C ATOM 57 O ALA A 5 -6.387 1.039 0.416 1.00 0.00 O ATOM 58 CB ALA A 5 -9.251 0.755 1.865 1.00 0.00 C ATOM 0 H ALA A 5 -9.770 -1.397 0.696 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.865 1.248 -0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.730 1.634 2.245 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.316 0.971 1.786 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.100 -0.080 2.549 1.00 0.00 H new ATOM 64 N ILE A 6 -6.863 -1.161 0.644 1.00 0.00 N ATOM 65 CA ILE A 6 -5.469 -1.571 0.686 1.00 0.00 C ATOM 66 C ILE A 6 -4.695 -0.844 -0.416 1.00 0.00 C ATOM 67 O ILE A 6 -3.592 -0.351 -0.182 1.00 0.00 O ATOM 68 CB ILE A 6 -5.357 -3.095 0.612 1.00 0.00 C ATOM 69 CG1 ILE A 6 -6.179 -3.759 1.719 1.00 0.00 C ATOM 70 CG2 ILE A 6 -3.893 -3.540 0.640 1.00 0.00 C ATOM 71 CD1 ILE A 6 -5.815 -5.239 1.858 1.00 0.00 C ATOM 0 H ILE A 6 -7.535 -1.924 0.723 1.00 0.00 H new ATOM 0 HA ILE A 6 -5.016 -1.286 1.636 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.774 -3.422 -0.340 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.003 -3.247 2.665 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.242 -3.661 1.497 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.842 -4.627 0.586 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.366 -3.110 -0.211 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.427 -3.200 1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.413 -5.688 2.651 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.015 -5.753 0.918 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.757 -5.332 2.104 1.00 0.00 H new ATOM 83 N ALA A 7 -5.302 -0.800 -1.592 1.00 0.00 N ATOM 84 CA ALA A 7 -4.684 -0.141 -2.729 1.00 0.00 C ATOM 85 C ALA A 7 -4.148 1.224 -2.294 1.00 0.00 C ATOM 86 O ALA A 7 -3.040 1.609 -2.666 1.00 0.00 O ATOM 87 CB ALA A 7 -5.697 -0.033 -3.871 1.00 0.00 C ATOM 0 H ALA A 7 -6.216 -1.210 -1.782 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.840 -0.724 -3.097 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.232 0.462 -4.724 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.023 -1.031 -4.164 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.558 0.547 -3.540 1.00 0.00 H new ATOM 93 N GLY A 8 -4.959 1.920 -1.511 1.00 0.00 N ATOM 94 CA GLY A 8 -4.581 3.234 -1.020 1.00 0.00 C ATOM 95 C GLY A 8 -3.387 3.141 -0.068 1.00 0.00 C ATOM 96 O GLY A 8 -2.588 4.072 0.023 1.00 0.00 O ATOM 0 H GLY A 8 -5.877 1.598 -1.204 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.331 3.882 -1.860 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.426 3.691 -0.505 1.00 0.00 H new ATOM 100 N PHE A 9 -3.304 2.011 0.617 1.00 0.00 N ATOM 101 CA PHE A 9 -2.221 1.784 1.558 1.00 0.00 C ATOM 102 C PHE A 9 -0.930 1.404 0.828 1.00 0.00 C ATOM 103 O PHE A 9 0.165 1.609 1.350 1.00 0.00 O ATOM 104 CB PHE A 9 -2.645 0.621 2.457 1.00 0.00 C ATOM 105 CG PHE A 9 -2.277 0.807 3.931 1.00 0.00 C ATOM 106 CD1 PHE A 9 -0.979 0.997 4.288 1.00 0.00 C ATOM 107 CD2 PHE A 9 -3.249 0.782 4.882 1.00 0.00 C ATOM 108 CE1 PHE A 9 -0.637 1.169 5.656 1.00 0.00 C ATOM 109 CE2 PHE A 9 -2.907 0.954 6.250 1.00 0.00 C ATOM 110 CZ PHE A 9 -1.609 1.144 6.607 1.00 0.00 C ATOM 0 H PHE A 9 -3.970 1.242 0.539 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.030 2.692 2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.724 0.488 2.377 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.182 -0.295 2.091 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.208 1.017 3.532 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.280 0.632 4.597 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.394 1.319 5.941 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.678 0.934 7.006 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.349 1.275 7.647 1.00 0.00 H new ATOM 120 N ILE A 10 -1.103 0.858 -0.366 1.00 0.00 N ATOM 121 CA ILE A 10 0.034 0.449 -1.172 1.00 0.00 C ATOM 122 C ILE A 10 0.952 1.651 -1.402 1.00 0.00 C ATOM 123 O ILE A 10 2.158 1.491 -1.587 1.00 0.00 O ATOM 124 CB ILE A 10 -0.438 -0.219 -2.466 1.00 0.00 C ATOM 125 CG1 ILE A 10 -1.339 -1.420 -2.165 1.00 0.00 C ATOM 126 CG2 ILE A 10 0.749 -0.601 -3.352 1.00 0.00 C ATOM 127 CD1 ILE A 10 -1.515 -2.296 -3.407 1.00 0.00 C ATOM 0 H ILE A 10 -2.013 0.689 -0.795 1.00 0.00 H new ATOM 0 HA ILE A 10 0.620 -0.304 -0.646 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.036 0.502 -3.024 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.907 -2.010 -1.357 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.313 -1.072 -1.820 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.385 -1.074 -4.264 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.315 0.295 -3.608 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.394 -1.297 -2.816 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.159 -3.142 -3.167 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.970 -1.709 -4.205 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.542 -2.662 -3.735 1.00 0.00 H new ATOM 139 N GLU A 11 0.346 2.829 -1.381 1.00 0.00 N ATOM 140 CA GLU A 11 1.094 4.059 -1.584 1.00 0.00 C ATOM 141 C GLU A 11 2.154 4.222 -0.493 1.00 0.00 C ATOM 142 O GLU A 11 3.125 4.957 -0.671 1.00 0.00 O ATOM 143 CB GLU A 11 0.158 5.269 -1.624 1.00 0.00 C ATOM 144 CG GLU A 11 -0.178 5.750 -0.211 1.00 0.00 C ATOM 145 CD GLU A 11 -1.239 6.852 -0.245 1.00 0.00 C ATOM 146 OE1 GLU A 11 -1.404 7.447 -1.331 1.00 0.00 O ATOM 147 OE2 GLU A 11 -1.859 7.075 0.817 1.00 0.00 O ATOM 0 H GLU A 11 -0.654 2.958 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 11 1.599 3.999 -2.548 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.627 6.077 -2.185 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.760 5.006 -2.150 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.538 4.912 0.386 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.724 6.123 0.274 1.00 0.00 H new ATOM 154 N ASN A 12 1.932 3.525 0.611 1.00 0.00 N ATOM 155 CA ASN A 12 2.857 3.584 1.731 1.00 0.00 C ATOM 156 C ASN A 12 3.533 2.221 1.900 1.00 0.00 C ATOM 157 O ASN A 12 4.706 2.147 2.266 1.00 0.00 O ATOM 158 CB ASN A 12 2.125 3.912 3.034 1.00 0.00 C ATOM 159 CG ASN A 12 1.855 5.414 3.146 1.00 0.00 C ATOM 160 OD1 ASN A 12 2.584 6.243 2.629 1.00 0.00 O ATOM 161 ND2 ASN A 12 0.767 5.717 3.851 1.00 0.00 N ATOM 0 H ASN A 12 1.126 2.917 0.755 1.00 0.00 H new ATOM 0 HA ASN A 12 3.589 4.364 1.523 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.183 3.365 3.074 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.722 3.581 3.884 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.501 6.693 3.984 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.199 4.973 4.258 1.00 0.00 H new ATOM 168 N ALA A 13 2.765 1.178 1.625 1.00 0.00 N ATOM 169 CA ALA A 13 3.276 -0.178 1.742 1.00 0.00 C ATOM 170 C ALA A 13 4.185 -0.480 0.550 1.00 0.00 C ATOM 171 O ALA A 13 4.935 -1.456 0.569 1.00 0.00 O ATOM 172 CB ALA A 13 2.104 -1.157 1.845 1.00 0.00 C ATOM 0 H ALA A 13 1.793 1.243 1.322 1.00 0.00 H new ATOM 0 HA ALA A 13 3.873 -0.287 2.647 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.486 -2.174 1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.506 -0.917 2.724 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.484 -1.078 0.952 1.00 0.00 H new ATOM 178 N TRP A 14 4.089 0.374 -0.458 1.00 0.00 N ATOM 179 CA TRP A 14 4.895 0.210 -1.657 1.00 0.00 C ATOM 180 C TRP A 14 6.059 1.201 -1.583 1.00 0.00 C ATOM 181 O TRP A 14 7.190 0.815 -1.293 1.00 0.00 O ATOM 182 CB TRP A 14 4.044 0.380 -2.917 1.00 0.00 C ATOM 183 CG TRP A 14 4.738 -0.075 -4.202 1.00 0.00 C ATOM 184 CD1 TRP A 14 5.782 -0.905 -4.327 1.00 0.00 C ATOM 185 CD2 TRP A 14 4.391 0.312 -5.549 1.00 0.00 C ATOM 186 NE1 TRP A 14 6.133 -1.081 -5.650 1.00 0.00 N ATOM 187 CE2 TRP A 14 5.261 -0.318 -6.417 1.00 0.00 C ATOM 188 CE3 TRP A 14 3.378 1.165 -6.018 1.00 0.00 C ATOM 189 CZ2 TRP A 14 5.204 -0.159 -7.806 1.00 0.00 C ATOM 190 CZ3 TRP A 14 3.334 1.313 -7.410 1.00 0.00 C ATOM 191 CH2 TRP A 14 4.202 0.686 -8.298 1.00 0.00 C ATOM 0 H TRP A 14 3.466 1.181 -0.470 1.00 0.00 H new ATOM 0 HA TRP A 14 5.301 -0.800 -1.714 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.119 -0.183 -2.797 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.767 1.430 -3.018 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.286 -1.377 -3.497 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.893 -1.664 -6.000 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.687 1.667 -5.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.897 -0.662 -8.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.573 1.959 -7.823 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.104 0.850 -9.361 1.00 0.00 H new ATOM 202 N GLU A 15 5.741 2.459 -1.851 1.00 0.00 N ATOM 203 CA GLU A 15 6.745 3.508 -1.819 1.00 0.00 C ATOM 204 C GLU A 15 7.725 3.270 -0.668 1.00 0.00 C ATOM 205 O GLU A 15 8.910 3.577 -0.784 1.00 0.00 O ATOM 206 CB GLU A 15 6.094 4.888 -1.708 1.00 0.00 C ATOM 207 CG GLU A 15 5.759 5.220 -0.253 1.00 0.00 C ATOM 208 CD GLU A 15 5.081 6.588 -0.146 1.00 0.00 C ATOM 209 OE1 GLU A 15 5.481 7.482 -0.924 1.00 0.00 O ATOM 210 OE2 GLU A 15 4.180 6.710 0.711 1.00 0.00 O ATOM 0 H GLU A 15 4.802 2.775 -2.091 1.00 0.00 H new ATOM 0 HA GLU A 15 7.301 3.480 -2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.766 5.645 -2.112 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.185 4.915 -2.310 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.104 4.452 0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.671 5.214 0.345 1.00 0.00 H new ATOM 217 N GLY A 16 7.193 2.726 0.416 1.00 0.00 N ATOM 218 CA GLY A 16 8.006 2.443 1.588 1.00 0.00 C ATOM 219 C GLY A 16 8.963 1.281 1.323 1.00 0.00 C ATOM 220 O GLY A 16 10.161 1.387 1.581 1.00 0.00 O ATOM 0 H GLY A 16 6.209 2.473 0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.574 3.331 1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.361 2.202 2.433 1.00 0.00 H new ATOM 224 N MET A 17 8.400 0.196 0.809 1.00 0.00 N ATOM 225 CA MET A 17 9.190 -0.985 0.506 1.00 0.00 C ATOM 226 C MET A 17 10.147 -0.721 -0.658 1.00 0.00 C ATOM 227 O MET A 17 11.009 -1.547 -0.956 1.00 0.00 O ATOM 228 CB MET A 17 8.257 -2.144 0.147 1.00 0.00 C ATOM 229 CG MET A 17 8.379 -3.281 1.163 1.00 0.00 C ATOM 230 SD MET A 17 9.974 -4.069 1.009 1.00 0.00 S ATOM 231 CE MET A 17 9.519 -5.760 1.357 1.00 0.00 C ATOM 0 H MET A 17 7.406 0.111 0.595 1.00 0.00 H new ATOM 0 HA MET A 17 9.780 -1.240 1.386 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.227 -1.790 0.115 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.498 -2.514 -0.849 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.252 -2.892 2.173 1.00 0.00 H new ATOM 0 HG3 MET A 17 7.586 -4.011 1.001 1.00 0.00 H new ATOM 0 HE1 MET A 17 10.404 -6.394 1.303 1.00 0.00 H new ATOM 0 HE2 MET A 17 9.089 -5.823 2.357 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.786 -6.098 0.625 1.00 0.00 H new ATOM 241 N ILE A 18 9.963 0.431 -1.284 1.00 0.00 N ATOM 242 CA ILE A 18 10.799 0.814 -2.408 1.00 0.00 C ATOM 243 C ILE A 18 12.001 1.612 -1.897 1.00 0.00 C ATOM 244 O ILE A 18 13.076 1.572 -2.492 1.00 0.00 O ATOM 245 CB ILE A 18 9.975 1.554 -3.462 1.00 0.00 C ATOM 246 CG1 ILE A 18 8.963 0.617 -4.125 1.00 0.00 C ATOM 247 CG2 ILE A 18 10.882 2.237 -4.489 1.00 0.00 C ATOM 248 CD1 ILE A 18 8.116 1.364 -5.156 1.00 0.00 C ATOM 0 H ILE A 18 9.246 1.112 -1.034 1.00 0.00 H new ATOM 0 HA ILE A 18 11.192 -0.071 -2.908 1.00 0.00 H new ATOM 0 HB ILE A 18 9.408 2.339 -2.962 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.488 -0.207 -4.609 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.315 0.180 -3.365 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.270 2.756 -5.227 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.528 2.955 -3.984 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.495 1.487 -4.989 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.405 0.674 -5.612 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.574 2.172 -4.665 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.764 1.779 -5.928 1.00 0.00 H new ATOM 260 N ASP A 19 11.778 2.316 -0.796 1.00 0.00 N ATOM 261 CA ASP A 19 12.829 3.122 -0.197 1.00 0.00 C ATOM 262 C ASP A 19 13.503 2.323 0.919 1.00 0.00 C ATOM 263 O ASP A 19 13.101 1.199 1.214 1.00 0.00 O ATOM 264 CB ASP A 19 12.260 4.403 0.415 1.00 0.00 C ATOM 265 CG ASP A 19 12.429 5.659 -0.440 1.00 0.00 C ATOM 266 OD1 ASP A 19 13.440 5.715 -1.174 1.00 0.00 O ATOM 267 OD2 ASP A 19 11.544 6.537 -0.342 1.00 0.00 O ATOM 0 H ASP A 19 10.885 2.345 -0.303 1.00 0.00 H new ATOM 0 HA ASP A 19 13.542 3.383 -0.979 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.198 4.254 0.609 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.740 4.571 1.379 1.00 0.00 H new