USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 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= -0.0916 (180deg=-0.37) USER MOD Single : A 12 ASN : amide:sc= -0.194 K(o=-0.19,f=-1.4!) USER MOD Single : A 17 MET CE :methyl -147:sc= -0.189 (180deg=-1.02) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.610 -3.590 1.597 1.00 0.00 N ATOM 2 CA GLY A 1 -14.262 -2.186 1.459 1.00 0.00 C ATOM 3 C GLY A 1 -12.824 -1.930 1.915 1.00 0.00 C ATOM 4 O GLY A 1 -12.177 -0.997 1.443 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.495 -3.780 1.085 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.848 -4.177 1.201 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.736 -3.819 2.604 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.378 -1.880 0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.948 -1.578 2.049 1.00 0.00 H new ATOM 8 N LEU A 2 -12.367 -2.774 2.828 1.00 0.00 N ATOM 9 CA LEU A 2 -11.018 -2.652 3.353 1.00 0.00 C ATOM 10 C LEU A 2 -10.021 -3.160 2.309 1.00 0.00 C ATOM 11 O LEU A 2 -9.051 -2.475 1.988 1.00 0.00 O ATOM 12 CB LEU A 2 -10.904 -3.356 4.706 1.00 0.00 C ATOM 13 CG LEU A 2 -9.912 -2.745 5.698 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.479 -1.469 6.325 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.497 -3.767 6.758 1.00 0.00 C ATOM 0 H LEU A 2 -12.908 -3.546 3.218 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.776 -1.606 3.543 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.890 -3.370 5.170 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.620 -4.394 4.531 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.012 -2.464 5.151 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.754 -1.055 7.026 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.684 -0.739 5.542 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.403 -1.703 6.854 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.792 -3.307 7.450 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.378 -4.101 7.306 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.025 -4.622 6.274 1.00 0.00 H new ATOM 27 N PHE A 3 -10.295 -4.356 1.809 1.00 0.00 N ATOM 28 CA PHE A 3 -9.434 -4.962 0.809 1.00 0.00 C ATOM 29 C PHE A 3 -9.268 -4.043 -0.403 1.00 0.00 C ATOM 30 O PHE A 3 -8.294 -4.157 -1.145 1.00 0.00 O ATOM 31 CB PHE A 3 -10.113 -6.259 0.361 1.00 0.00 C ATOM 32 CG PHE A 3 -9.141 -7.404 0.077 1.00 0.00 C ATOM 33 CD1 PHE A 3 -8.341 -7.879 1.069 1.00 0.00 C ATOM 34 CD2 PHE A 3 -9.075 -7.949 -1.168 1.00 0.00 C ATOM 35 CE1 PHE A 3 -7.438 -8.944 0.805 1.00 0.00 C ATOM 36 CE2 PHE A 3 -8.173 -9.013 -1.432 1.00 0.00 C ATOM 37 CZ PHE A 3 -7.373 -9.488 -0.440 1.00 0.00 C ATOM 0 H PHE A 3 -11.101 -4.921 2.078 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.446 -5.144 1.231 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.815 -6.575 1.133 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.696 -6.060 -0.538 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.392 -7.447 2.057 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.710 -7.572 -1.956 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.803 -9.322 1.593 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.122 -9.445 -2.420 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.686 -10.297 -0.641 1.00 0.00 H new ATOM 47 N GLY A 4 -10.235 -3.151 -0.567 1.00 0.00 N ATOM 48 CA GLY A 4 -10.209 -2.213 -1.675 1.00 0.00 C ATOM 49 C GLY A 4 -9.443 -0.942 -1.300 1.00 0.00 C ATOM 50 O GLY A 4 -8.973 -0.215 -2.173 1.00 0.00 O ATOM 0 H GLY A 4 -11.042 -3.059 0.050 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.742 -2.681 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.228 -1.956 -1.963 1.00 0.00 H new ATOM 54 N ALA A 5 -9.343 -0.713 0.001 1.00 0.00 N ATOM 55 CA ALA A 5 -8.643 0.457 0.503 1.00 0.00 C ATOM 56 C ALA A 5 -7.140 0.172 0.536 1.00 0.00 C ATOM 57 O ALA A 5 -6.329 1.091 0.433 1.00 0.00 O ATOM 58 CB ALA A 5 -9.195 0.832 1.880 1.00 0.00 C ATOM 0 H ALA A 5 -9.735 -1.318 0.723 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.803 1.311 -0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.669 1.710 2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.259 1.054 1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.050 -0.000 2.569 1.00 0.00 H new ATOM 64 N ILE A 6 -6.815 -1.104 0.681 1.00 0.00 N ATOM 65 CA ILE A 6 -5.424 -1.522 0.729 1.00 0.00 C ATOM 66 C ILE A 6 -4.644 -0.808 -0.378 1.00 0.00 C ATOM 67 O ILE A 6 -3.532 -0.335 -0.152 1.00 0.00 O ATOM 68 CB ILE A 6 -5.319 -3.047 0.670 1.00 0.00 C ATOM 69 CG1 ILE A 6 -6.147 -3.696 1.782 1.00 0.00 C ATOM 70 CG2 ILE A 6 -3.858 -3.497 0.704 1.00 0.00 C ATOM 71 CD1 ILE A 6 -5.792 -5.176 1.936 1.00 0.00 C ATOM 0 H ILE A 6 -7.491 -1.863 0.767 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.972 -1.232 1.677 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.736 -3.383 -0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.970 -3.176 2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.209 -3.594 1.557 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.811 -4.585 0.661 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.328 -3.077 -0.151 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.392 -3.150 1.626 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.394 -5.614 2.732 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.993 -5.698 1.000 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.735 -5.273 2.185 1.00 0.00 H new ATOM 83 N ALA A 7 -5.258 -0.755 -1.550 1.00 0.00 N ATOM 84 CA ALA A 7 -4.635 -0.107 -2.693 1.00 0.00 C ATOM 85 C ALA A 7 -4.069 1.247 -2.261 1.00 0.00 C ATOM 86 O ALA A 7 -2.953 1.604 -2.634 1.00 0.00 O ATOM 87 CB ALA A 7 -5.656 0.022 -3.825 1.00 0.00 C ATOM 0 H ALA A 7 -6.180 -1.150 -1.734 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.805 -0.706 -3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.190 0.508 -4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.005 -0.969 -4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.502 0.619 -3.486 1.00 0.00 H new ATOM 93 N GLY A 8 -4.864 1.962 -1.480 1.00 0.00 N ATOM 94 CA GLY A 8 -4.457 3.269 -0.992 1.00 0.00 C ATOM 95 C GLY A 8 -3.260 3.152 -0.046 1.00 0.00 C ATOM 96 O GLY A 8 -2.441 4.065 0.042 1.00 0.00 O ATOM 0 H GLY A 8 -5.789 1.661 -1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.198 3.911 -1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.290 3.743 -0.473 1.00 0.00 H new ATOM 100 N PHE A 9 -3.197 2.020 0.640 1.00 0.00 N ATOM 101 CA PHE A 9 -2.115 1.772 1.577 1.00 0.00 C ATOM 102 C PHE A 9 -0.836 1.366 0.842 1.00 0.00 C ATOM 103 O PHE A 9 0.266 1.549 1.358 1.00 0.00 O ATOM 104 CB PHE A 9 -2.559 0.619 2.479 1.00 0.00 C ATOM 105 CG PHE A 9 -2.089 0.746 3.930 1.00 0.00 C ATOM 106 CD1 PHE A 9 -2.609 1.714 4.731 1.00 0.00 C ATOM 107 CD2 PHE A 9 -1.150 -0.108 4.418 1.00 0.00 C ATOM 108 CE1 PHE A 9 -2.173 1.832 6.076 1.00 0.00 C ATOM 109 CE2 PHE A 9 -0.713 0.009 5.763 1.00 0.00 C ATOM 110 CZ PHE A 9 -1.235 0.977 6.565 1.00 0.00 C ATOM 0 H PHE A 9 -3.878 1.264 0.565 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.903 2.676 2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.647 0.559 2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.182 -0.317 2.067 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.354 2.393 4.343 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.736 -0.876 3.781 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.586 2.601 6.712 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.033 -0.669 6.150 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.904 1.066 7.589 1.00 0.00 H new ATOM 120 N ILE A 10 -1.024 0.823 -0.351 1.00 0.00 N ATOM 121 CA ILE A 10 0.101 0.389 -1.162 1.00 0.00 C ATOM 122 C ILE A 10 1.042 1.573 -1.396 1.00 0.00 C ATOM 123 O ILE A 10 2.242 1.388 -1.588 1.00 0.00 O ATOM 124 CB ILE A 10 -0.392 -0.270 -2.452 1.00 0.00 C ATOM 125 CG1 ILE A 10 -1.314 -1.452 -2.147 1.00 0.00 C ATOM 126 CG2 ILE A 10 0.784 -0.676 -3.344 1.00 0.00 C ATOM 127 CD1 ILE A 10 -1.514 -2.325 -3.387 1.00 0.00 C ATOM 0 H ILE A 10 -1.939 0.673 -0.776 1.00 0.00 H new ATOM 0 HA ILE A 10 0.675 -0.376 -0.640 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.980 0.462 -3.006 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.889 -2.051 -1.341 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.279 -1.085 -1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.406 -1.142 -4.254 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.366 0.208 -3.604 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.418 -1.384 -2.810 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.173 -3.158 -3.143 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.961 -1.729 -4.183 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.550 -2.710 -3.720 1.00 0.00 H new ATOM 139 N GLU A 11 0.460 2.763 -1.374 1.00 0.00 N ATOM 140 CA GLU A 11 1.231 3.977 -1.582 1.00 0.00 C ATOM 141 C GLU A 11 2.300 4.119 -0.496 1.00 0.00 C ATOM 142 O GLU A 11 3.285 4.833 -0.679 1.00 0.00 O ATOM 143 CB GLU A 11 0.321 5.206 -1.619 1.00 0.00 C ATOM 144 CG GLU A 11 0.001 5.695 -0.205 1.00 0.00 C ATOM 145 CD GLU A 11 -1.042 6.814 -0.235 1.00 0.00 C ATOM 146 OE1 GLU A 11 -0.693 7.901 -0.742 1.00 0.00 O ATOM 147 OE2 GLU A 11 -2.164 6.557 0.251 1.00 0.00 O ATOM 0 H GLU A 11 -0.536 2.912 -1.215 1.00 0.00 H new ATOM 0 HA GLU A 11 1.729 3.906 -2.549 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.804 6.004 -2.183 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.604 4.962 -2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.369 4.864 0.396 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.912 6.054 0.274 1.00 0.00 H new ATOM 154 N ASN A 12 2.069 3.428 0.611 1.00 0.00 N ATOM 155 CA ASN A 12 2.999 3.468 1.726 1.00 0.00 C ATOM 156 C ASN A 12 3.648 2.093 1.893 1.00 0.00 C ATOM 157 O ASN A 12 4.821 1.995 2.254 1.00 0.00 O ATOM 158 CB ASN A 12 2.279 3.813 3.032 1.00 0.00 C ATOM 159 CG ASN A 12 2.341 5.317 3.311 1.00 0.00 C ATOM 160 OD1 ASN A 12 3.300 5.996 2.983 1.00 0.00 O ATOM 161 ND2 ASN A 12 1.266 5.795 3.932 1.00 0.00 N ATOM 0 H ASN A 12 1.251 2.837 0.759 1.00 0.00 H new ATOM 0 HA ASN A 12 3.747 4.232 1.514 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.239 3.493 2.974 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.735 3.267 3.858 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.209 6.787 4.162 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.499 5.170 4.178 1.00 0.00 H new ATOM 168 N ALA A 13 2.858 1.064 1.622 1.00 0.00 N ATOM 169 CA ALA A 13 3.341 -0.301 1.739 1.00 0.00 C ATOM 170 C ALA A 13 4.240 -0.623 0.543 1.00 0.00 C ATOM 171 O ALA A 13 4.970 -1.613 0.559 1.00 0.00 O ATOM 172 CB ALA A 13 2.151 -1.256 1.848 1.00 0.00 C ATOM 0 H ALA A 13 1.887 1.149 1.322 1.00 0.00 H new ATOM 0 HA ALA A 13 3.939 -0.421 2.643 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.513 -2.280 1.936 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.561 -1.003 2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.530 -1.166 0.957 1.00 0.00 H new ATOM 178 N TRP A 14 4.157 0.232 -0.466 1.00 0.00 N ATOM 179 CA TRP A 14 4.953 0.051 -1.667 1.00 0.00 C ATOM 180 C TRP A 14 6.136 1.018 -1.600 1.00 0.00 C ATOM 181 O TRP A 14 7.261 0.609 -1.314 1.00 0.00 O ATOM 182 CB TRP A 14 4.100 0.237 -2.924 1.00 0.00 C ATOM 183 CG TRP A 14 4.779 -0.233 -4.212 1.00 0.00 C ATOM 184 CD1 TRP A 14 5.805 -1.084 -4.340 1.00 0.00 C ATOM 185 CD2 TRP A 14 4.435 0.160 -5.558 1.00 0.00 C ATOM 186 NE1 TRP A 14 6.147 -1.268 -5.664 1.00 0.00 N ATOM 187 CE2 TRP A 14 5.287 -0.487 -6.428 1.00 0.00 C ATOM 188 CE3 TRP A 14 3.436 1.033 -6.024 1.00 0.00 C ATOM 189 CZ2 TRP A 14 5.228 -0.331 -7.818 1.00 0.00 C ATOM 190 CZ3 TRP A 14 3.391 1.180 -7.415 1.00 0.00 C ATOM 191 CH2 TRP A 14 4.241 0.535 -8.305 1.00 0.00 C ATOM 0 H TRP A 14 3.550 1.052 -0.476 1.00 0.00 H new ATOM 0 HA TRP A 14 5.338 -0.967 -1.724 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.164 -0.307 -2.799 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.844 1.292 -3.024 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.302 -1.566 -3.511 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.893 -1.867 -6.017 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.757 1.549 -5.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.907 -0.850 -8.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.643 1.842 -7.826 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.141 0.701 -9.368 1.00 0.00 H new ATOM 202 N GLU A 15 5.843 2.282 -1.868 1.00 0.00 N ATOM 203 CA GLU A 15 6.869 3.310 -1.841 1.00 0.00 C ATOM 204 C GLU A 15 7.848 3.054 -0.694 1.00 0.00 C ATOM 205 O GLU A 15 9.037 3.350 -0.810 1.00 0.00 O ATOM 206 CB GLU A 15 6.246 4.704 -1.729 1.00 0.00 C ATOM 207 CG GLU A 15 5.427 5.039 -2.977 1.00 0.00 C ATOM 208 CD GLU A 15 6.017 6.244 -3.712 1.00 0.00 C ATOM 209 OE1 GLU A 15 7.006 6.032 -4.447 1.00 0.00 O ATOM 210 OE2 GLU A 15 5.466 7.350 -3.524 1.00 0.00 O ATOM 0 H GLU A 15 4.909 2.617 -2.105 1.00 0.00 H new ATOM 0 HA GLU A 15 7.421 3.269 -2.780 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.607 4.751 -0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.031 5.448 -1.594 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.404 4.177 -3.644 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.396 5.250 -2.694 1.00 0.00 H new ATOM 217 N GLY A 16 7.314 2.506 0.387 1.00 0.00 N ATOM 218 CA GLY A 16 8.125 2.206 1.554 1.00 0.00 C ATOM 219 C GLY A 16 9.207 1.177 1.220 1.00 0.00 C ATOM 220 O GLY A 16 10.394 1.430 1.421 1.00 0.00 O ATOM 0 H GLY A 16 6.328 2.262 0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.589 3.120 1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.490 1.825 2.354 1.00 0.00 H new ATOM 224 N MET A 17 8.758 0.036 0.716 1.00 0.00 N ATOM 225 CA MET A 17 9.672 -1.033 0.352 1.00 0.00 C ATOM 226 C MET A 17 10.532 -0.633 -0.849 1.00 0.00 C ATOM 227 O MET A 17 11.475 -1.340 -1.204 1.00 0.00 O ATOM 228 CB MET A 17 8.875 -2.294 0.012 1.00 0.00 C ATOM 229 CG MET A 17 8.009 -2.077 -1.230 1.00 0.00 C ATOM 230 SD MET A 17 7.797 -3.619 -2.104 1.00 0.00 S ATOM 231 CE MET A 17 9.458 -3.860 -2.711 1.00 0.00 C ATOM 0 H MET A 17 7.773 -0.171 0.551 1.00 0.00 H new ATOM 0 HA MET A 17 10.330 -1.227 1.199 1.00 0.00 H new ATOM 0 HB2 MET A 17 9.559 -3.126 -0.158 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.243 -2.568 0.857 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.037 -1.677 -0.940 1.00 0.00 H new ATOM 0 HG3 MET A 17 8.475 -1.340 -1.884 1.00 0.00 H new ATOM 0 HE1 MET A 17 9.423 -4.363 -3.678 1.00 0.00 H new ATOM 0 HE2 MET A 17 9.949 -2.893 -2.822 1.00 0.00 H new ATOM 0 HE3 MET A 17 10.018 -4.472 -2.004 1.00 0.00 H new ATOM 241 N ILE A 18 10.177 0.497 -1.441 1.00 0.00 N ATOM 242 CA ILE A 18 10.903 0.998 -2.595 1.00 0.00 C ATOM 243 C ILE A 18 12.039 1.908 -2.121 1.00 0.00 C ATOM 244 O ILE A 18 13.082 1.994 -2.768 1.00 0.00 O ATOM 245 CB ILE A 18 9.947 1.673 -3.580 1.00 0.00 C ATOM 246 CG1 ILE A 18 8.902 0.680 -4.096 1.00 0.00 C ATOM 247 CG2 ILE A 18 10.716 2.339 -4.722 1.00 0.00 C ATOM 248 CD1 ILE A 18 7.851 1.387 -4.954 1.00 0.00 C ATOM 0 H ILE A 18 9.395 1.081 -1.143 1.00 0.00 H new ATOM 0 HA ILE A 18 11.359 0.174 -3.144 1.00 0.00 H new ATOM 0 HB ILE A 18 9.411 2.461 -3.051 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.392 -0.097 -4.682 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.417 0.186 -3.254 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.012 2.811 -5.408 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.389 3.094 -4.316 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.295 1.587 -5.258 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.121 0.659 -5.308 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.346 2.147 -4.358 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.336 1.859 -5.808 1.00 0.00 H new ATOM 260 N ASP A 19 11.799 2.563 -0.995 1.00 0.00 N ATOM 261 CA ASP A 19 12.788 3.463 -0.426 1.00 0.00 C ATOM 262 C ASP A 19 12.726 3.383 1.100 1.00 0.00 C ATOM 263 O ASP A 19 12.127 4.241 1.746 1.00 0.00 O ATOM 264 CB ASP A 19 12.514 4.912 -0.836 1.00 0.00 C ATOM 265 CG ASP A 19 13.419 5.452 -1.945 1.00 0.00 C ATOM 266 OD1 ASP A 19 13.092 5.188 -3.123 1.00 0.00 O ATOM 267 OD2 ASP A 19 14.416 6.117 -1.590 1.00 0.00 O ATOM 0 H ASP A 19 10.933 2.488 -0.461 1.00 0.00 H new ATOM 0 HA ASP A 19 13.769 3.163 -0.795 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.477 4.991 -1.163 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.621 5.549 0.042 1.00 0.00 H new ATOM 272 N GLY A 20 13.353 2.344 1.632 1.00 0.00 N ATOM 273 CA GLY A 20 13.377 2.141 3.071 1.00 0.00 C ATOM 274 C GLY A 20 13.967 3.358 3.787 1.00 0.00 C ATOM 275 O GLY A 20 13.796 3.515 4.994 1.00 0.00 O ATOM 0 H GLY A 20 13.848 1.634 1.093 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.365 1.957 3.433 1.00 0.00 H new ATOM 0 HA3 GLY A 20 13.966 1.255 3.307 1.00 0.00 H new TER 279 GLY A 20