USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 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 SER N :NH3+ 137:sc= 0.121 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.56 USER MOD Single : A 12 ASN : amide:sc= 1.12 K(o=1.1,f=-0.065) USER MOD Single : A 17 MET CE :methyl 165:sc= -0.229 (180deg=-0.688) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -12.919 0.434 0.435 1.00 0.00 N ATOM 2 CA SER A 1 -12.863 -1.035 0.319 1.00 0.00 C ATOM 3 C SER A 1 -11.661 -1.564 1.097 1.00 0.00 C ATOM 4 O SER A 1 -10.740 -0.801 1.388 1.00 0.00 O ATOM 5 CB SER A 1 -12.806 -1.447 -1.159 1.00 0.00 C ATOM 6 OG SER A 1 -11.700 -0.838 -1.798 1.00 0.00 O ATOM 0 H1 SER A 1 -13.142 0.847 -0.493 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.656 0.700 1.119 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.999 0.792 0.761 1.00 0.00 H new ATOM 0 HA SER A 1 -13.765 -1.472 0.748 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.728 -2.531 -1.238 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.729 -1.156 -1.660 1.00 0.00 H new ATOM 0 HG SER A 1 -11.675 -1.111 -2.739 1.00 0.00 H new ATOM 12 N LEU A 2 -11.650 -2.868 1.402 1.00 0.00 N ATOM 13 CA LEU A 2 -10.470 -3.531 1.961 1.00 0.00 C ATOM 14 C LEU A 2 -9.298 -3.433 0.976 1.00 0.00 C ATOM 15 O LEU A 2 -8.154 -3.269 1.382 1.00 0.00 O ATOM 16 CB LEU A 2 -10.816 -4.995 2.292 1.00 0.00 C ATOM 17 CG LEU A 2 -10.145 -5.541 3.559 1.00 0.00 C ATOM 18 CD1 LEU A 2 -10.994 -6.650 4.197 1.00 0.00 C ATOM 19 CD2 LEU A 2 -8.790 -6.110 3.191 1.00 0.00 C ATOM 0 H LEU A 2 -12.451 -3.486 1.269 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.166 -3.036 2.883 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.897 -5.083 2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.531 -5.622 1.447 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.040 -4.727 4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.496 -7.020 5.093 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.972 -6.251 4.464 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.117 -7.468 3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.305 -6.501 4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.918 -6.914 2.466 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.172 -5.325 2.756 1.00 0.00 H new ATOM 31 N PHE A 3 -9.593 -3.442 -0.329 1.00 0.00 N ATOM 32 CA PHE A 3 -8.597 -3.203 -1.371 1.00 0.00 C ATOM 33 C PHE A 3 -7.984 -1.819 -1.224 1.00 0.00 C ATOM 34 O PHE A 3 -6.769 -1.677 -1.254 1.00 0.00 O ATOM 35 CB PHE A 3 -9.235 -3.329 -2.759 1.00 0.00 C ATOM 36 CG PHE A 3 -8.264 -3.826 -3.812 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.416 -2.917 -4.475 1.00 0.00 C ATOM 38 CD2 PHE A 3 -8.179 -5.200 -4.105 1.00 0.00 C ATOM 39 CE1 PHE A 3 -6.491 -3.380 -5.428 1.00 0.00 C ATOM 40 CE2 PHE A 3 -7.255 -5.662 -5.059 1.00 0.00 C ATOM 41 CZ PHE A 3 -6.410 -4.752 -5.719 1.00 0.00 C ATOM 0 H PHE A 3 -10.531 -3.616 -0.689 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.813 -3.953 -1.263 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.083 -4.012 -2.703 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.627 -2.358 -3.063 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.476 -1.862 -4.251 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.825 -5.901 -3.596 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.843 -2.681 -5.936 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.194 -6.716 -5.285 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.699 -5.108 -6.450 1.00 0.00 H new ATOM 51 N GLY A 4 -8.837 -0.813 -1.034 1.00 0.00 N ATOM 52 CA GLY A 4 -8.432 0.535 -0.651 1.00 0.00 C ATOM 53 C GLY A 4 -7.513 0.520 0.575 1.00 0.00 C ATOM 54 O GLY A 4 -6.448 1.132 0.544 1.00 0.00 O ATOM 0 H GLY A 4 -9.846 -0.916 -1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.919 1.012 -1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.317 1.134 -0.436 1.00 0.00 H new ATOM 58 N ALA A 5 -7.894 -0.203 1.634 1.00 0.00 N ATOM 59 CA ALA A 5 -7.071 -0.344 2.835 1.00 0.00 C ATOM 60 C ALA A 5 -5.737 -1.070 2.581 1.00 0.00 C ATOM 61 O ALA A 5 -4.818 -0.921 3.382 1.00 0.00 O ATOM 62 CB ALA A 5 -7.873 -1.045 3.937 1.00 0.00 C ATOM 0 H ALA A 5 -8.781 -0.705 1.680 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.805 0.663 3.158 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.254 -1.147 4.829 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.758 -0.454 4.175 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.178 -2.033 3.592 1.00 0.00 H new ATOM 68 N ILE A 6 -5.609 -1.842 1.494 1.00 0.00 N ATOM 69 CA ILE A 6 -4.380 -2.399 0.978 1.00 0.00 C ATOM 70 C ILE A 6 -3.732 -1.351 0.061 1.00 0.00 C ATOM 71 O ILE A 6 -2.936 -0.520 0.491 1.00 0.00 O ATOM 72 CB ILE A 6 -4.671 -3.800 0.398 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.111 -4.746 1.542 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.430 -4.390 -0.277 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.824 -5.994 1.030 1.00 0.00 C ATOM 0 H ILE A 6 -6.416 -2.102 0.927 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.621 -2.596 1.735 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.461 -3.702 -0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.236 -5.043 2.119 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.772 -4.207 2.220 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.667 -5.377 -0.675 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.113 -3.737 -1.090 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.625 -4.477 0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.110 -6.622 1.874 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.716 -5.702 0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.156 -6.551 0.374 1.00 0.00 H new ATOM 87 N ALA A 7 -4.035 -1.449 -1.228 1.00 0.00 N ATOM 88 CA ALA A 7 -3.420 -0.739 -2.336 1.00 0.00 C ATOM 89 C ALA A 7 -3.538 0.782 -2.199 1.00 0.00 C ATOM 90 O ALA A 7 -2.589 1.484 -2.528 1.00 0.00 O ATOM 91 CB ALA A 7 -4.065 -1.202 -3.645 1.00 0.00 C ATOM 0 H ALA A 7 -4.774 -2.076 -1.547 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.355 -0.972 -2.333 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.609 -0.674 -4.482 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.913 -2.274 -3.766 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.133 -0.988 -3.620 1.00 0.00 H new ATOM 97 N GLY A 8 -4.668 1.306 -1.713 1.00 0.00 N ATOM 98 CA GLY A 8 -4.872 2.748 -1.573 1.00 0.00 C ATOM 99 C GLY A 8 -4.014 3.338 -0.453 1.00 0.00 C ATOM 100 O GLY A 8 -3.460 4.422 -0.612 1.00 0.00 O ATOM 0 H GLY A 8 -5.462 0.744 -1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.631 3.242 -2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.924 2.948 -1.369 1.00 0.00 H new ATOM 104 N PHE A 9 -3.871 2.608 0.659 1.00 0.00 N ATOM 105 CA PHE A 9 -2.888 2.896 1.702 1.00 0.00 C ATOM 106 C PHE A 9 -1.469 2.856 1.125 1.00 0.00 C ATOM 107 O PHE A 9 -0.653 3.727 1.433 1.00 0.00 O ATOM 108 CB PHE A 9 -3.060 1.887 2.855 1.00 0.00 C ATOM 109 CG PHE A 9 -1.788 1.501 3.596 1.00 0.00 C ATOM 110 CD1 PHE A 9 -1.061 2.466 4.320 1.00 0.00 C ATOM 111 CD2 PHE A 9 -1.302 0.181 3.515 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.140 2.113 4.960 1.00 0.00 C ATOM 113 CE2 PHE A 9 -0.102 -0.172 4.157 1.00 0.00 C ATOM 114 CZ PHE A 9 0.620 0.794 4.881 1.00 0.00 C ATOM 0 H PHE A 9 -4.445 1.789 0.860 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.051 3.900 2.094 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.764 2.304 3.575 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.513 0.980 2.454 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.427 3.480 4.384 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.853 -0.562 2.958 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.695 2.856 5.513 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.266 -1.186 4.094 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.541 0.523 5.375 1.00 0.00 H new ATOM 124 N ILE A 10 -1.166 1.840 0.310 1.00 0.00 N ATOM 125 CA ILE A 10 0.132 1.608 -0.259 1.00 0.00 C ATOM 126 C ILE A 10 0.479 2.778 -1.190 1.00 0.00 C ATOM 127 O ILE A 10 1.525 3.385 -0.988 1.00 0.00 O ATOM 128 CB ILE A 10 0.071 0.190 -0.863 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.600 -0.782 0.202 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.809 -0.049 -2.164 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.425 -2.248 -0.171 1.00 0.00 C ATOM 0 H ILE A 10 -1.854 1.141 0.029 1.00 0.00 H new ATOM 0 HA ILE A 10 0.967 1.603 0.442 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.973 0.036 -1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.658 -0.582 0.371 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.085 -0.591 1.144 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.680 -1.087 -2.470 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.409 0.609 -2.935 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.870 0.158 -2.024 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.821 -2.876 0.627 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.634 -2.464 -0.311 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.963 -2.455 -1.096 1.00 0.00 H new ATOM 143 N GLU A 11 -0.372 3.132 -2.162 1.00 0.00 N ATOM 144 CA GLU A 11 -0.113 4.118 -3.217 1.00 0.00 C ATOM 145 C GLU A 11 -0.076 5.557 -2.655 1.00 0.00 C ATOM 146 O GLU A 11 -0.935 6.391 -2.948 1.00 0.00 O ATOM 147 CB GLU A 11 -1.162 3.959 -4.335 1.00 0.00 C ATOM 148 CG GLU A 11 -1.015 2.656 -5.138 1.00 0.00 C ATOM 149 CD GLU A 11 0.162 2.697 -6.116 1.00 0.00 C ATOM 150 OE1 GLU A 11 1.312 2.606 -5.633 1.00 0.00 O ATOM 151 OE2 GLU A 11 -0.103 2.815 -7.333 1.00 0.00 O ATOM 0 H GLU A 11 -1.302 2.719 -2.237 1.00 0.00 H new ATOM 0 HA GLU A 11 0.874 3.933 -3.641 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.158 3.994 -3.894 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.085 4.806 -5.016 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.881 1.822 -4.449 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.936 2.468 -5.691 1.00 0.00 H new ATOM 158 N ASN A 12 0.902 5.822 -1.785 1.00 0.00 N ATOM 159 CA ASN A 12 1.024 6.929 -0.842 1.00 0.00 C ATOM 160 C ASN A 12 2.352 6.788 -0.090 1.00 0.00 C ATOM 161 O ASN A 12 3.193 7.679 -0.145 1.00 0.00 O ATOM 162 CB ASN A 12 -0.113 6.863 0.198 1.00 0.00 C ATOM 163 CG ASN A 12 -1.109 8.014 0.085 1.00 0.00 C ATOM 164 OD1 ASN A 12 -1.293 8.781 1.022 1.00 0.00 O ATOM 165 ND2 ASN A 12 -1.763 8.163 -1.056 1.00 0.00 N ATOM 0 H ASN A 12 1.709 5.201 -1.720 1.00 0.00 H new ATOM 0 HA ASN A 12 0.976 7.871 -1.389 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.646 5.919 0.083 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.320 6.864 1.198 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.432 8.925 -1.165 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.598 7.515 -1.827 1.00 0.00 H new ATOM 172 N GLY A 13 2.504 5.679 0.651 1.00 0.00 N ATOM 173 CA GLY A 13 3.569 5.462 1.630 1.00 0.00 C ATOM 174 C GLY A 13 4.276 4.115 1.476 1.00 0.00 C ATOM 175 O GLY A 13 5.280 3.880 2.148 1.00 0.00 O ATOM 0 H GLY A 13 1.866 4.886 0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.304 6.261 1.538 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.148 5.530 2.633 1.00 0.00 H new ATOM 179 N TRP A 14 3.806 3.265 0.553 1.00 0.00 N ATOM 180 CA TRP A 14 4.449 2.032 0.111 1.00 0.00 C ATOM 181 C TRP A 14 5.915 2.261 -0.165 1.00 0.00 C ATOM 182 O TRP A 14 6.739 1.421 0.183 1.00 0.00 O ATOM 183 CB TRP A 14 3.781 1.562 -1.187 1.00 0.00 C ATOM 184 CG TRP A 14 4.371 0.403 -1.930 1.00 0.00 C ATOM 185 CD1 TRP A 14 5.029 -0.619 -1.359 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.343 0.099 -3.359 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.426 -1.530 -2.311 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.046 -1.125 -3.573 1.00 0.00 C ATOM 189 CE3 TRP A 14 3.800 0.729 -4.497 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.237 -1.672 -4.850 1.00 0.00 C ATOM 191 CZ3 TRP A 14 3.962 0.179 -5.782 1.00 0.00 C ATOM 192 CH2 TRP A 14 4.686 -1.014 -5.963 1.00 0.00 C ATOM 0 H TRP A 14 2.922 3.433 0.073 1.00 0.00 H new ATOM 0 HA TRP A 14 4.346 1.284 0.898 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.747 1.310 -0.952 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.755 2.411 -1.870 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.220 -0.713 -0.300 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.934 -2.391 -2.110 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.249 1.651 -4.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.799 -2.585 -4.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 3.527 0.677 -6.636 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.818 -1.423 -6.954 1.00 0.00 H new ATOM 203 N GLU A 15 6.233 3.404 -0.771 1.00 0.00 N ATOM 204 CA GLU A 15 7.596 3.636 -1.226 1.00 0.00 C ATOM 205 C GLU A 15 8.583 3.762 -0.055 1.00 0.00 C ATOM 206 O GLU A 15 9.772 3.525 -0.244 1.00 0.00 O ATOM 207 CB GLU A 15 7.661 4.868 -2.140 1.00 0.00 C ATOM 208 CG GLU A 15 6.834 4.695 -3.422 1.00 0.00 C ATOM 209 CD GLU A 15 7.011 5.896 -4.354 1.00 0.00 C ATOM 210 OE1 GLU A 15 6.299 6.902 -4.133 1.00 0.00 O ATOM 211 OE2 GLU A 15 7.864 5.799 -5.264 1.00 0.00 O ATOM 0 H GLU A 15 5.580 4.166 -0.954 1.00 0.00 H new ATOM 0 HA GLU A 15 7.899 2.763 -1.803 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.301 5.740 -1.594 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.700 5.065 -2.406 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.139 3.783 -3.936 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.781 4.580 -3.167 1.00 0.00 H new ATOM 218 N GLY A 16 8.099 4.048 1.163 1.00 0.00 N ATOM 219 CA GLY A 16 8.899 4.033 2.386 1.00 0.00 C ATOM 220 C GLY A 16 8.922 2.662 3.068 1.00 0.00 C ATOM 221 O GLY A 16 9.505 2.534 4.142 1.00 0.00 O ATOM 0 H GLY A 16 7.124 4.300 1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.920 4.332 2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.503 4.773 3.082 1.00 0.00 H new ATOM 225 N MET A 17 8.271 1.654 2.476 1.00 0.00 N ATOM 226 CA MET A 17 8.074 0.303 3.000 1.00 0.00 C ATOM 227 C MET A 17 8.506 -0.766 1.979 1.00 0.00 C ATOM 228 O MET A 17 8.292 -1.954 2.221 1.00 0.00 O ATOM 229 CB MET A 17 6.593 0.114 3.386 1.00 0.00 C ATOM 230 CG MET A 17 6.037 1.084 4.441 1.00 0.00 C ATOM 231 SD MET A 17 6.279 0.611 6.180 1.00 0.00 S ATOM 232 CE MET A 17 7.938 1.257 6.516 1.00 0.00 C ATOM 0 H MET A 17 7.841 1.771 1.559 1.00 0.00 H new ATOM 0 HA MET A 17 8.699 0.180 3.884 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.989 0.207 2.483 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.462 -0.904 3.754 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.498 2.060 4.285 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.968 1.204 4.265 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.109 1.280 7.592 1.00 0.00 H new ATOM 0 HE2 MET A 17 8.681 0.614 6.044 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.024 2.266 6.114 1.00 0.00 H new ATOM 242 N ILE A 18 9.109 -0.367 0.848 1.00 0.00 N ATOM 243 CA ILE A 18 9.622 -1.266 -0.189 1.00 0.00 C ATOM 244 C ILE A 18 10.619 -2.257 0.427 1.00 0.00 C ATOM 245 O ILE A 18 10.579 -3.441 0.103 1.00 0.00 O ATOM 246 CB ILE A 18 10.248 -0.428 -1.332 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.176 0.302 -2.170 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.164 -1.261 -2.245 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.482 -0.530 -3.256 1.00 0.00 C ATOM 0 H ILE A 18 9.255 0.618 0.627 1.00 0.00 H new ATOM 0 HA ILE A 18 8.810 -1.853 -0.618 1.00 0.00 H new ATOM 0 HB ILE A 18 10.867 0.323 -0.841 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.413 0.685 -1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.642 1.165 -2.645 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.575 -0.623 -3.028 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.978 -1.683 -1.656 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.589 -2.068 -2.699 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.751 0.089 -3.777 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.224 -0.891 -3.968 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.977 -1.379 -2.796 1.00 0.00 H new ATOM 261 N ASP A 19 11.466 -1.783 1.346 1.00 0.00 N ATOM 262 CA ASP A 19 12.559 -2.460 2.053 1.00 0.00 C ATOM 263 C ASP A 19 12.107 -3.618 2.968 1.00 0.00 C ATOM 264 O ASP A 19 12.840 -4.032 3.865 1.00 0.00 O ATOM 265 CB ASP A 19 13.328 -1.401 2.872 1.00 0.00 C ATOM 266 CG ASP A 19 13.758 -0.182 2.048 1.00 0.00 C ATOM 267 OD1 ASP A 19 12.840 0.573 1.647 1.00 0.00 O ATOM 268 OD2 ASP A 19 14.979 -0.028 1.827 1.00 0.00 O ATOM 0 H ASP A 19 11.395 -0.810 1.645 1.00 0.00 H new ATOM 0 HA ASP A 19 13.193 -2.927 1.299 1.00 0.00 H new ATOM 0 HB2 ASP A 19 12.701 -1.067 3.699 1.00 0.00 H new ATOM 0 HB3 ASP A 19 14.213 -1.864 3.309 1.00 0.00 H new ATOM 273 N GLY A 20 10.892 -4.133 2.772 1.00 0.00 N ATOM 274 CA GLY A 20 10.267 -5.165 3.591 1.00 0.00 C ATOM 275 C GLY A 20 10.683 -6.593 3.225 1.00 0.00 C ATOM 276 O GLY A 20 10.186 -7.533 3.845 1.00 0.00 O ATOM 0 H GLY A 20 10.294 -3.827 2.005 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.515 -4.983 4.637 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.184 -5.079 3.500 1.00 0.00 H new TER 280 GLY A 20