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+ -165:sc= -0.0626 (180deg=-0.349) USER MOD Single : A 12 ASN : amide:sc= -1.22 K(o=-1.2,f=-8.4!) USER MOD Single : A 17 MET CE :methyl -126:sc= -0.177 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.695 -3.298 1.043 1.00 0.00 N ATOM 2 CA GLY A 1 -14.283 -1.904 1.084 1.00 0.00 C ATOM 3 C GLY A 1 -12.844 -1.772 1.586 1.00 0.00 C ATOM 4 O GLY A 1 -12.147 -0.819 1.241 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.560 -3.388 0.472 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.938 -3.871 0.618 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.882 -3.633 2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.366 -1.467 0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.952 -1.342 1.736 1.00 0.00 H new ATOM 8 N LEU A 2 -12.441 -2.743 2.394 1.00 0.00 N ATOM 9 CA LEU A 2 -11.097 -2.747 2.946 1.00 0.00 C ATOM 10 C LEU A 2 -10.106 -3.172 1.861 1.00 0.00 C ATOM 11 O LEU A 2 -9.099 -2.501 1.638 1.00 0.00 O ATOM 12 CB LEU A 2 -11.039 -3.613 4.205 1.00 0.00 C ATOM 13 CG LEU A 2 -10.040 -3.171 5.277 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.523 -1.907 5.990 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.752 -4.309 6.260 1.00 0.00 C ATOM 0 H LEU A 2 -13.022 -3.532 2.679 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.812 -1.744 3.263 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.033 -3.638 4.651 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.797 -4.634 3.909 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.099 -2.923 4.785 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.795 -1.615 6.746 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.636 -1.101 5.265 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.483 -2.103 6.467 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.039 -3.969 7.011 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.678 -4.611 6.749 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.333 -5.158 5.721 1.00 0.00 H new ATOM 27 N PHE A 3 -10.425 -4.283 1.214 1.00 0.00 N ATOM 28 CA PHE A 3 -9.575 -4.805 0.158 1.00 0.00 C ATOM 29 C PHE A 3 -9.347 -3.756 -0.931 1.00 0.00 C ATOM 30 O PHE A 3 -8.367 -3.827 -1.672 1.00 0.00 O ATOM 31 CB PHE A 3 -10.303 -6.005 -0.450 1.00 0.00 C ATOM 32 CG PHE A 3 -9.378 -7.155 -0.856 1.00 0.00 C ATOM 33 CD1 PHE A 3 -8.533 -7.006 -1.910 1.00 0.00 C ATOM 34 CD2 PHE A 3 -9.402 -8.324 -0.162 1.00 0.00 C ATOM 35 CE1 PHE A 3 -7.674 -8.073 -2.288 1.00 0.00 C ATOM 36 CE2 PHE A 3 -8.543 -9.390 -0.539 1.00 0.00 C ATOM 37 CZ PHE A 3 -7.697 -9.242 -1.594 1.00 0.00 C ATOM 0 H PHE A 3 -11.261 -4.837 1.401 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.603 -5.083 0.566 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.033 -6.376 0.269 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.859 -5.673 -1.327 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.514 -6.077 -2.460 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.074 -8.442 0.675 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -7.003 -7.955 -3.126 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.561 -10.319 0.012 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.044 -10.053 -1.880 1.00 0.00 H new ATOM 47 N GLY A 4 -10.268 -2.806 -0.996 1.00 0.00 N ATOM 48 CA GLY A 4 -10.180 -1.742 -1.982 1.00 0.00 C ATOM 49 C GLY A 4 -9.369 -0.561 -1.445 1.00 0.00 C ATOM 50 O GLY A 4 -8.859 0.247 -2.218 1.00 0.00 O ATOM 0 H GLY A 4 -11.080 -2.751 -0.381 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.716 -2.122 -2.892 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.182 -1.407 -2.251 1.00 0.00 H new ATOM 54 N ALA A 5 -9.277 -0.500 -0.124 1.00 0.00 N ATOM 55 CA ALA A 5 -8.538 0.569 0.525 1.00 0.00 C ATOM 56 C ALA A 5 -7.050 0.214 0.545 1.00 0.00 C ATOM 57 O ALA A 5 -6.197 1.100 0.568 1.00 0.00 O ATOM 58 CB ALA A 5 -9.101 0.800 1.928 1.00 0.00 C ATOM 0 H ALA A 5 -9.702 -1.173 0.514 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.647 1.502 -0.028 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.546 1.602 2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.153 1.077 1.857 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.006 -0.114 2.513 1.00 0.00 H new ATOM 64 N ILE A 6 -6.783 -1.084 0.534 1.00 0.00 N ATOM 65 CA ILE A 6 -5.413 -1.567 0.551 1.00 0.00 C ATOM 66 C ILE A 6 -4.580 -0.760 -0.446 1.00 0.00 C ATOM 67 O ILE A 6 -3.459 -0.354 -0.140 1.00 0.00 O ATOM 68 CB ILE A 6 -5.374 -3.077 0.307 1.00 0.00 C ATOM 69 CG1 ILE A 6 -6.251 -3.819 1.317 1.00 0.00 C ATOM 70 CG2 ILE A 6 -3.934 -3.595 0.308 1.00 0.00 C ATOM 71 CD1 ILE A 6 -5.963 -5.321 1.293 1.00 0.00 C ATOM 0 H ILE A 6 -7.493 -1.816 0.514 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.968 -1.416 1.534 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.787 -3.274 -0.682 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.071 -3.426 2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.302 -3.643 1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.934 -4.671 0.133 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.368 -3.099 -0.481 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.472 -3.385 1.273 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.600 -5.825 2.020 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.167 -5.715 0.297 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.917 -5.495 1.545 1.00 0.00 H new ATOM 83 N ALA A 7 -5.159 -0.551 -1.619 1.00 0.00 N ATOM 84 CA ALA A 7 -4.484 0.200 -2.664 1.00 0.00 C ATOM 85 C ALA A 7 -3.892 1.478 -2.066 1.00 0.00 C ATOM 86 O ALA A 7 -2.760 1.845 -2.375 1.00 0.00 O ATOM 87 CB ALA A 7 -5.467 0.488 -3.801 1.00 0.00 C ATOM 0 H ALA A 7 -6.088 -0.889 -1.869 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.661 -0.379 -3.083 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.961 1.051 -4.585 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.836 -0.453 -4.210 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.305 1.071 -3.419 1.00 0.00 H new ATOM 93 N GLY A 8 -4.685 2.120 -1.221 1.00 0.00 N ATOM 94 CA GLY A 8 -4.254 3.349 -0.577 1.00 0.00 C ATOM 95 C GLY A 8 -3.086 3.088 0.376 1.00 0.00 C ATOM 96 O GLY A 8 -2.245 3.960 0.586 1.00 0.00 O ATOM 0 H GLY A 8 -5.624 1.812 -0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.956 4.075 -1.333 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.087 3.787 -0.026 1.00 0.00 H new ATOM 100 N PHE A 9 -3.072 1.883 0.929 1.00 0.00 N ATOM 101 CA PHE A 9 -2.022 1.497 1.854 1.00 0.00 C ATOM 102 C PHE A 9 -0.736 1.137 1.107 1.00 0.00 C ATOM 103 O PHE A 9 0.356 1.225 1.664 1.00 0.00 O ATOM 104 CB PHE A 9 -2.521 0.262 2.608 1.00 0.00 C ATOM 105 CG PHE A 9 -2.247 0.298 4.112 1.00 0.00 C ATOM 106 CD1 PHE A 9 -2.682 1.350 4.858 1.00 0.00 C ATOM 107 CD2 PHE A 9 -1.569 -0.721 4.704 1.00 0.00 C ATOM 108 CE1 PHE A 9 -2.427 1.382 6.254 1.00 0.00 C ATOM 109 CE2 PHE A 9 -1.314 -0.688 6.101 1.00 0.00 C ATOM 110 CZ PHE A 9 -1.748 0.363 6.847 1.00 0.00 C ATOM 0 H PHE A 9 -3.772 1.162 0.753 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.799 2.324 2.528 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.594 0.160 2.447 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.049 -0.625 2.184 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.221 2.160 4.388 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.224 -1.556 4.112 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.772 2.216 6.846 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.775 -1.498 6.571 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.554 0.389 7.909 1.00 0.00 H new ATOM 120 N ILE A 10 -0.909 0.740 -0.146 1.00 0.00 N ATOM 121 CA ILE A 10 0.223 0.367 -0.976 1.00 0.00 C ATOM 122 C ILE A 10 1.203 1.539 -1.051 1.00 0.00 C ATOM 123 O ILE A 10 2.402 1.339 -1.235 1.00 0.00 O ATOM 124 CB ILE A 10 -0.254 -0.126 -2.344 1.00 0.00 C ATOM 125 CG1 ILE A 10 -1.218 -1.305 -2.197 1.00 0.00 C ATOM 126 CG2 ILE A 10 0.932 -0.464 -3.249 1.00 0.00 C ATOM 127 CD1 ILE A 10 -1.411 -2.024 -3.533 1.00 0.00 C ATOM 0 H ILE A 10 -1.817 0.669 -0.606 1.00 0.00 H new ATOM 0 HA ILE A 10 0.761 -0.471 -0.532 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.806 0.682 -2.825 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.832 -2.005 -1.456 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.180 -0.949 -1.829 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.565 -0.812 -4.215 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.545 0.426 -3.393 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.532 -1.247 -2.785 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.100 -2.858 -3.401 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.820 -1.328 -4.265 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.451 -2.400 -3.886 1.00 0.00 H new ATOM 139 N GLU A 11 0.655 2.736 -0.906 1.00 0.00 N ATOM 140 CA GLU A 11 1.466 3.941 -0.955 1.00 0.00 C ATOM 141 C GLU A 11 2.510 3.925 0.163 1.00 0.00 C ATOM 142 O GLU A 11 3.518 4.624 0.086 1.00 0.00 O ATOM 143 CB GLU A 11 0.592 5.194 -0.872 1.00 0.00 C ATOM 144 CG GLU A 11 -0.170 5.419 -2.180 1.00 0.00 C ATOM 145 CD GLU A 11 0.633 6.301 -3.137 1.00 0.00 C ATOM 146 OE1 GLU A 11 0.842 7.481 -2.782 1.00 0.00 O ATOM 147 OE2 GLU A 11 1.022 5.775 -4.203 1.00 0.00 O ATOM 0 H GLU A 11 -0.341 2.898 -0.755 1.00 0.00 H new ATOM 0 HA GLU A 11 1.988 3.965 -1.912 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.114 5.095 -0.048 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.214 6.062 -0.656 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.379 4.459 -2.653 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.132 5.887 -1.969 1.00 0.00 H new ATOM 154 N ASN A 12 2.231 3.119 1.178 1.00 0.00 N ATOM 155 CA ASN A 12 3.133 3.003 2.311 1.00 0.00 C ATOM 156 C ASN A 12 3.737 1.598 2.333 1.00 0.00 C ATOM 157 O ASN A 12 4.897 1.423 2.708 1.00 0.00 O ATOM 158 CB ASN A 12 2.390 3.219 3.631 1.00 0.00 C ATOM 159 CG ASN A 12 1.546 4.495 3.583 1.00 0.00 C ATOM 160 OD1 ASN A 12 1.185 4.991 2.529 1.00 0.00 O ATOM 161 ND2 ASN A 12 1.255 4.996 4.780 1.00 0.00 N ATOM 0 H ASN A 12 1.393 2.540 1.239 1.00 0.00 H new ATOM 0 HA ASN A 12 3.908 3.762 2.205 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.748 2.362 3.836 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.107 3.283 4.450 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.697 5.847 4.855 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.590 4.530 5.623 1.00 0.00 H new ATOM 168 N ALA A 13 2.926 0.632 1.929 1.00 0.00 N ATOM 169 CA ALA A 13 3.367 -0.752 1.898 1.00 0.00 C ATOM 170 C ALA A 13 4.285 -0.963 0.693 1.00 0.00 C ATOM 171 O ALA A 13 4.986 -1.971 0.612 1.00 0.00 O ATOM 172 CB ALA A 13 2.147 -1.675 1.871 1.00 0.00 C ATOM 0 H ALA A 13 1.965 0.780 1.620 1.00 0.00 H new ATOM 0 HA ALA A 13 3.939 -0.993 2.794 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.477 -2.714 1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.543 -1.506 2.763 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.551 -1.464 0.983 1.00 0.00 H new ATOM 178 N TRP A 14 4.254 0.003 -0.212 1.00 0.00 N ATOM 179 CA TRP A 14 5.075 -0.064 -1.408 1.00 0.00 C ATOM 180 C TRP A 14 6.284 0.852 -1.204 1.00 0.00 C ATOM 181 O TRP A 14 7.388 0.378 -0.942 1.00 0.00 O ATOM 182 CB TRP A 14 4.260 0.291 -2.654 1.00 0.00 C ATOM 183 CG TRP A 14 4.958 -0.049 -3.973 1.00 0.00 C ATOM 184 CD1 TRP A 14 5.963 -0.913 -4.176 1.00 0.00 C ATOM 185 CD2 TRP A 14 4.660 0.505 -5.270 1.00 0.00 C ATOM 186 NE1 TRP A 14 6.332 -0.955 -5.504 1.00 0.00 N ATOM 187 CE2 TRP A 14 5.515 -0.066 -6.192 1.00 0.00 C ATOM 188 CE3 TRP A 14 3.699 1.457 -5.655 1.00 0.00 C ATOM 189 CZ2 TRP A 14 5.496 0.251 -7.554 1.00 0.00 C ATOM 190 CZ3 TRP A 14 3.693 1.762 -7.022 1.00 0.00 C ATOM 191 CH2 TRP A 14 4.547 1.198 -7.961 1.00 0.00 C ATOM 0 H TRP A 14 3.672 0.838 -0.141 1.00 0.00 H new ATOM 0 HA TRP A 14 5.432 -1.080 -1.574 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.306 -0.235 -2.614 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.037 1.358 -2.638 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.425 -1.502 -3.398 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.069 -1.533 -5.907 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.020 1.916 -4.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.177 -0.210 -8.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.973 2.487 -7.371 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.480 1.488 -8.999 1.00 0.00 H new ATOM 202 N GLU A 15 6.034 2.146 -1.332 1.00 0.00 N ATOM 203 CA GLU A 15 7.088 3.132 -1.165 1.00 0.00 C ATOM 204 C GLU A 15 8.029 2.716 -0.033 1.00 0.00 C ATOM 205 O GLU A 15 9.239 2.918 -0.121 1.00 0.00 O ATOM 206 CB GLU A 15 6.503 4.522 -0.907 1.00 0.00 C ATOM 207 CG GLU A 15 7.504 5.617 -1.280 1.00 0.00 C ATOM 208 CD GLU A 15 8.769 5.517 -0.424 1.00 0.00 C ATOM 209 OE1 GLU A 15 8.649 5.755 0.797 1.00 0.00 O ATOM 210 OE2 GLU A 15 9.828 5.204 -1.011 1.00 0.00 O ATOM 0 H GLU A 15 5.117 2.535 -1.550 1.00 0.00 H new ATOM 0 HA GLU A 15 7.662 3.181 -2.090 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.588 4.648 -1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.231 4.616 0.144 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.766 5.531 -2.335 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.045 6.596 -1.144 1.00 0.00 H new ATOM 217 N GLY A 16 7.439 2.141 1.004 1.00 0.00 N ATOM 218 CA GLY A 16 8.210 1.694 2.151 1.00 0.00 C ATOM 219 C GLY A 16 9.021 0.442 1.814 1.00 0.00 C ATOM 220 O GLY A 16 10.219 0.380 2.089 1.00 0.00 O ATOM 0 H GLY A 16 6.435 1.974 1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.881 2.490 2.475 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.540 1.484 2.984 1.00 0.00 H new ATOM 224 N MET A 17 8.336 -0.526 1.221 1.00 0.00 N ATOM 225 CA MET A 17 8.978 -1.773 0.842 1.00 0.00 C ATOM 226 C MET A 17 9.992 -1.548 -0.283 1.00 0.00 C ATOM 227 O MET A 17 10.751 -2.453 -0.627 1.00 0.00 O ATOM 228 CB MET A 17 7.916 -2.773 0.380 1.00 0.00 C ATOM 229 CG MET A 17 7.230 -3.435 1.577 1.00 0.00 C ATOM 230 SD MET A 17 8.289 -4.698 2.266 1.00 0.00 S ATOM 231 CE MET A 17 8.205 -5.916 0.965 1.00 0.00 C ATOM 0 H MET A 17 7.343 -0.471 0.994 1.00 0.00 H new ATOM 0 HA MET A 17 9.508 -2.166 1.710 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.173 -2.263 -0.233 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.378 -3.536 -0.247 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.002 -2.686 2.336 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.282 -3.873 1.266 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.899 -6.875 1.383 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.479 -5.599 0.216 1.00 0.00 H new ATOM 0 HE3 MET A 17 9.185 -6.020 0.500 1.00 0.00 H new ATOM 241 N ILE A 18 9.971 -0.338 -0.821 1.00 0.00 N ATOM 242 CA ILE A 18 10.879 0.016 -1.899 1.00 0.00 C ATOM 243 C ILE A 18 12.070 0.786 -1.325 1.00 0.00 C ATOM 244 O ILE A 18 13.181 0.692 -1.842 1.00 0.00 O ATOM 245 CB ILE A 18 10.133 0.770 -3.002 1.00 0.00 C ATOM 246 CG1 ILE A 18 8.905 -0.015 -3.469 1.00 0.00 C ATOM 247 CG2 ILE A 18 11.070 1.112 -4.162 1.00 0.00 C ATOM 248 CD1 ILE A 18 9.273 -0.995 -4.584 1.00 0.00 C ATOM 0 H ILE A 18 9.340 0.409 -0.531 1.00 0.00 H new ATOM 0 HA ILE A 18 11.277 -0.882 -2.372 1.00 0.00 H new ATOM 0 HB ILE A 18 9.774 1.713 -2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.476 -0.560 -2.628 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.141 0.676 -3.825 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.515 1.647 -4.932 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.884 1.739 -3.799 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.479 0.193 -4.582 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.383 -1.540 -4.898 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.679 -0.445 -5.433 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.019 -1.700 -4.217 1.00 0.00 H new ATOM 260 N ASP A 19 11.795 1.530 -0.264 1.00 0.00 N ATOM 261 CA ASP A 19 12.830 2.316 0.386 1.00 0.00 C ATOM 262 C ASP A 19 13.176 3.522 -0.490 1.00 0.00 C ATOM 263 O ASP A 19 13.897 3.389 -1.478 1.00 0.00 O ATOM 264 CB ASP A 19 14.105 1.494 0.582 1.00 0.00 C ATOM 265 CG ASP A 19 15.018 1.974 1.712 1.00 0.00 C ATOM 266 OD1 ASP A 19 14.470 2.547 2.679 1.00 0.00 O ATOM 267 OD2 ASP A 19 16.242 1.758 1.584 1.00 0.00 O ATOM 0 H ASP A 19 10.871 1.605 0.162 1.00 0.00 H new ATOM 0 HA ASP A 19 12.451 2.632 1.358 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.825 0.459 0.777 1.00 0.00 H new ATOM 0 HB3 ASP A 19 14.671 1.502 -0.350 1.00 0.00 H new ATOM 272 N GLY A 20 12.645 4.671 -0.097 1.00 0.00 N ATOM 273 CA GLY A 20 12.887 5.899 -0.834 1.00 0.00 C ATOM 274 C GLY A 20 12.965 7.099 0.110 1.00 0.00 C ATOM 275 O GLY A 20 13.545 7.006 1.191 1.00 0.00 O ATOM 0 H GLY A 20 12.048 4.777 0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.817 5.813 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.089 6.055 -1.560 1.00 0.00 H new TER 279 GLY A 20