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+ -114:sc= 0.122 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.609 USER MOD Single : A 12 ASN : amide:sc= 1.22 K(o=1.2,f=-0.069) USER MOD Single : A 17 MET CE :methyl -177:sc= -0.0123 (180deg=-0.0291) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.556 -0.034 -1.079 1.00 0.00 N ATOM 2 CA SER A 1 -13.394 -1.471 -0.790 1.00 0.00 C ATOM 3 C SER A 1 -12.290 -1.667 0.244 1.00 0.00 C ATOM 4 O SER A 1 -11.493 -0.757 0.471 1.00 0.00 O ATOM 5 CB SER A 1 -13.107 -2.244 -2.085 1.00 0.00 C ATOM 6 OG SER A 1 -11.944 -1.738 -2.709 1.00 0.00 O ATOM 0 H1 SER A 1 -14.490 0.283 -0.748 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.814 0.505 -0.589 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.479 0.125 -2.104 1.00 0.00 H new ATOM 0 HA SER A 1 -14.320 -1.867 -0.372 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.978 -3.303 -1.864 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.957 -2.161 -2.762 1.00 0.00 H new ATOM 0 HG SER A 1 -11.770 -2.240 -3.533 1.00 0.00 H new ATOM 12 N LEU A 2 -12.220 -2.860 0.845 1.00 0.00 N ATOM 13 CA LEU A 2 -11.096 -3.256 1.695 1.00 0.00 C ATOM 14 C LEU A 2 -9.790 -3.227 0.897 1.00 0.00 C ATOM 15 O LEU A 2 -8.743 -2.851 1.412 1.00 0.00 O ATOM 16 CB LEU A 2 -11.373 -4.665 2.243 1.00 0.00 C ATOM 17 CG LEU A 2 -10.631 -4.979 3.554 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.517 -5.791 4.509 1.00 0.00 C ATOM 19 CD2 LEU A 2 -9.375 -5.781 3.240 1.00 0.00 C ATOM 0 H LEU A 2 -12.941 -3.576 0.755 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.990 -2.558 2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.445 -4.776 2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.088 -5.400 1.490 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.371 -4.037 4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.967 -5.999 5.427 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.416 -5.221 4.745 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.798 -6.731 4.034 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.846 -6.006 4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.652 -6.712 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.727 -5.200 2.584 1.00 0.00 H new ATOM 31 N PHE A 3 -9.877 -3.565 -0.391 1.00 0.00 N ATOM 32 CA PHE A 3 -8.754 -3.457 -1.319 1.00 0.00 C ATOM 33 C PHE A 3 -8.317 -2.007 -1.467 1.00 0.00 C ATOM 34 O PHE A 3 -7.128 -1.711 -1.430 1.00 0.00 O ATOM 35 CB PHE A 3 -9.149 -4.013 -2.692 1.00 0.00 C ATOM 36 CG PHE A 3 -8.000 -4.661 -3.441 1.00 0.00 C ATOM 37 CD1 PHE A 3 -6.984 -3.864 -4.004 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.935 -6.063 -3.565 1.00 0.00 C ATOM 39 CE1 PHE A 3 -5.908 -4.463 -4.681 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.860 -6.661 -4.248 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.845 -5.862 -4.803 1.00 0.00 C ATOM 0 H PHE A 3 -10.731 -3.922 -0.819 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.923 -4.037 -0.917 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.945 -4.746 -2.562 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.556 -3.204 -3.298 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.032 -2.789 -3.915 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.711 -6.679 -3.135 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.129 -3.848 -5.108 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.814 -7.736 -4.346 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.018 -6.323 -5.323 1.00 0.00 H new ATOM 51 N GLY A 4 -9.295 -1.114 -1.611 1.00 0.00 N ATOM 52 CA GLY A 4 -9.097 0.326 -1.530 1.00 0.00 C ATOM 53 C GLY A 4 -8.350 0.718 -0.253 1.00 0.00 C ATOM 54 O GLY A 4 -7.385 1.469 -0.337 1.00 0.00 O ATOM 0 H GLY A 4 -10.263 -1.379 -1.790 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.536 0.667 -2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.063 0.829 -1.557 1.00 0.00 H new ATOM 58 N ALA A 5 -8.761 0.201 0.914 1.00 0.00 N ATOM 59 CA ALA A 5 -8.081 0.474 2.180 1.00 0.00 C ATOM 60 C ALA A 5 -6.631 -0.039 2.190 1.00 0.00 C ATOM 61 O ALA A 5 -5.760 0.654 2.710 1.00 0.00 O ATOM 62 CB ALA A 5 -8.885 -0.102 3.352 1.00 0.00 C ATOM 0 H ALA A 5 -9.570 -0.414 1.003 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.025 1.557 2.294 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.367 0.109 4.287 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.874 0.355 3.374 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.986 -1.180 3.229 1.00 0.00 H new ATOM 68 N ILE A 6 -6.363 -1.215 1.605 1.00 0.00 N ATOM 69 CA ILE A 6 -5.055 -1.733 1.250 1.00 0.00 C ATOM 70 C ILE A 6 -4.352 -0.727 0.328 1.00 0.00 C ATOM 71 O ILE A 6 -3.555 0.103 0.767 1.00 0.00 O ATOM 72 CB ILE A 6 -5.157 -3.214 0.815 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.625 -4.069 2.021 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.803 -3.739 0.331 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.005 -5.506 1.655 1.00 0.00 C ATOM 0 H ILE A 6 -7.110 -1.864 1.355 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.376 -1.806 2.099 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.873 -3.284 -0.004 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.830 -4.093 2.767 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.484 -3.584 2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.903 -4.782 0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.467 -3.148 -0.521 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.073 -3.662 1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.321 -6.038 2.552 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.822 -5.494 0.933 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.143 -6.010 1.219 1.00 0.00 H new ATOM 87 N ALA A 7 -4.521 -0.929 -0.972 1.00 0.00 N ATOM 88 CA ALA A 7 -3.855 -0.241 -2.067 1.00 0.00 C ATOM 89 C ALA A 7 -3.796 1.280 -1.876 1.00 0.00 C ATOM 90 O ALA A 7 -2.779 1.875 -2.203 1.00 0.00 O ATOM 91 CB ALA A 7 -4.561 -0.590 -3.380 1.00 0.00 C ATOM 0 H ALA A 7 -5.177 -1.632 -1.313 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.820 -0.582 -2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.067 -0.078 -4.206 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.516 -1.667 -3.542 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.603 -0.274 -3.328 1.00 0.00 H new ATOM 97 N GLY A 8 -4.831 1.918 -1.321 1.00 0.00 N ATOM 98 CA GLY A 8 -4.853 3.361 -1.095 1.00 0.00 C ATOM 99 C GLY A 8 -3.876 3.827 -0.011 1.00 0.00 C ATOM 100 O GLY A 8 -3.391 4.954 -0.090 1.00 0.00 O ATOM 0 H GLY A 8 -5.680 1.443 -1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.616 3.870 -2.029 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.863 3.661 -0.816 1.00 0.00 H new ATOM 104 N PHE A 9 -3.555 2.982 0.978 1.00 0.00 N ATOM 105 CA PHE A 9 -2.456 3.242 1.907 1.00 0.00 C ATOM 106 C PHE A 9 -1.115 3.047 1.190 1.00 0.00 C ATOM 107 O PHE A 9 -0.168 3.803 1.424 1.00 0.00 O ATOM 108 CB PHE A 9 -2.584 2.331 3.149 1.00 0.00 C ATOM 109 CG PHE A 9 -1.282 1.761 3.690 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.357 2.591 4.352 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.973 0.402 3.484 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.868 2.067 4.803 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.250 -0.123 3.939 1.00 0.00 C ATOM 114 CZ PHE A 9 1.172 0.710 4.597 1.00 0.00 C ATOM 0 H PHE A 9 -4.048 2.106 1.153 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.503 4.275 2.253 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.068 2.899 3.944 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.246 1.502 2.901 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.589 3.633 4.514 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.678 -0.239 2.975 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.576 2.708 5.308 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.481 -1.166 3.783 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.112 0.308 4.944 1.00 0.00 H new ATOM 124 N ILE A 10 -1.020 2.032 0.324 1.00 0.00 N ATOM 125 CA ILE A 10 0.190 1.663 -0.350 1.00 0.00 C ATOM 126 C ILE A 10 0.536 2.787 -1.334 1.00 0.00 C ATOM 127 O ILE A 10 1.657 3.276 -1.295 1.00 0.00 O ATOM 128 CB ILE A 10 -0.068 0.264 -0.937 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.438 -0.759 0.091 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.595 -0.029 -2.270 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.020 -2.185 -0.233 1.00 0.00 C ATOM 0 H ILE A 10 -1.814 1.441 0.079 1.00 0.00 H new ATOM 0 HA ILE A 10 1.078 1.571 0.275 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.138 0.207 -1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.526 -0.708 0.141 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.061 -0.491 1.078 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.344 -1.041 -2.586 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.242 0.683 -3.016 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.676 0.061 -2.166 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.408 -2.860 0.530 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.068 -2.249 -0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.420 -2.469 -1.206 1.00 0.00 H new ATOM 143 N GLU A 11 -0.395 3.250 -2.173 1.00 0.00 N ATOM 144 CA GLU A 11 -0.139 4.231 -3.228 1.00 0.00 C ATOM 145 C GLU A 11 0.018 5.651 -2.627 1.00 0.00 C ATOM 146 O GLU A 11 -0.732 6.576 -2.943 1.00 0.00 O ATOM 147 CB GLU A 11 -1.255 4.154 -4.287 1.00 0.00 C ATOM 148 CG GLU A 11 -1.282 2.824 -5.059 1.00 0.00 C ATOM 149 CD GLU A 11 -0.049 2.628 -5.945 1.00 0.00 C ATOM 150 OE1 GLU A 11 0.983 2.180 -5.398 1.00 0.00 O ATOM 151 OE2 GLU A 11 -0.156 2.927 -7.155 1.00 0.00 O ATOM 0 H GLU A 11 -1.368 2.946 -2.136 1.00 0.00 H new ATOM 0 HA GLU A 11 0.803 4.000 -3.725 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.218 4.300 -3.798 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.129 4.973 -4.995 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.349 1.999 -4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.178 2.786 -5.678 1.00 0.00 H new ATOM 158 N ASN A 12 0.956 5.786 -1.685 1.00 0.00 N ATOM 159 CA ASN A 12 1.172 6.812 -0.673 1.00 0.00 C ATOM 160 C ASN A 12 2.404 6.394 0.143 1.00 0.00 C ATOM 161 O ASN A 12 3.428 7.069 0.100 1.00 0.00 O ATOM 162 CB ASN A 12 -0.032 6.895 0.285 1.00 0.00 C ATOM 163 CG ASN A 12 -0.867 8.162 0.123 1.00 0.00 C ATOM 164 OD1 ASN A 12 -1.015 8.938 1.059 1.00 0.00 O ATOM 165 ND2 ASN A 12 -1.423 8.404 -1.053 1.00 0.00 N ATOM 0 H ASN A 12 1.682 5.073 -1.610 1.00 0.00 H new ATOM 0 HA ASN A 12 1.306 7.781 -1.155 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.672 6.027 0.124 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.329 6.839 1.312 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.983 9.246 -1.189 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.291 7.749 -1.824 1.00 0.00 H new ATOM 172 N GLY A 13 2.286 5.298 0.914 1.00 0.00 N ATOM 173 CA GLY A 13 3.232 4.911 1.958 1.00 0.00 C ATOM 174 C GLY A 13 3.946 3.585 1.699 1.00 0.00 C ATOM 175 O GLY A 13 4.869 3.251 2.442 1.00 0.00 O ATOM 0 H GLY A 13 1.508 4.645 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.979 5.698 2.065 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.701 4.845 2.907 1.00 0.00 H new ATOM 179 N TRP A 14 3.575 2.861 0.633 1.00 0.00 N ATOM 180 CA TRP A 14 4.246 1.656 0.143 1.00 0.00 C ATOM 181 C TRP A 14 5.731 1.897 0.055 1.00 0.00 C ATOM 182 O TRP A 14 6.522 1.057 0.483 1.00 0.00 O ATOM 183 CB TRP A 14 3.727 1.318 -1.266 1.00 0.00 C ATOM 184 CG TRP A 14 4.222 0.110 -1.993 1.00 0.00 C ATOM 185 CD1 TRP A 14 4.748 -0.970 -1.400 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.188 -0.206 -3.420 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.059 -1.934 -2.334 1.00 0.00 N ATOM 188 CE2 TRP A 14 4.778 -1.493 -3.609 1.00 0.00 C ATOM 189 CE3 TRP A 14 3.724 0.457 -4.576 1.00 0.00 C ATOM 190 CZ2 TRP A 14 4.970 -2.058 -4.879 1.00 0.00 C ATOM 191 CZ3 TRP A 14 3.874 -0.116 -5.853 1.00 0.00 C ATOM 192 CH2 TRP A 14 4.510 -1.362 -6.009 1.00 0.00 C ATOM 0 H TRP A 14 2.764 3.113 0.067 1.00 0.00 H new ATOM 0 HA TRP A 14 4.042 0.835 0.830 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.643 1.228 -1.195 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.934 2.181 -1.899 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.906 -1.071 -0.336 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.446 -2.851 -2.111 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.246 1.420 -4.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.464 -3.013 -4.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 3.498 0.405 -6.721 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.644 -1.782 -6.995 1.00 0.00 H new ATOM 203 N GLU A 15 6.087 3.056 -0.504 1.00 0.00 N ATOM 204 CA GLU A 15 7.463 3.271 -0.917 1.00 0.00 C ATOM 205 C GLU A 15 8.406 3.350 0.292 1.00 0.00 C ATOM 206 O GLU A 15 9.582 3.010 0.173 1.00 0.00 O ATOM 207 CB GLU A 15 7.588 4.517 -1.805 1.00 0.00 C ATOM 208 CG GLU A 15 6.852 4.347 -3.141 1.00 0.00 C ATOM 209 CD GLU A 15 7.127 5.529 -4.073 1.00 0.00 C ATOM 210 OE1 GLU A 15 6.416 6.549 -3.933 1.00 0.00 O ATOM 211 OE2 GLU A 15 8.053 5.402 -4.905 1.00 0.00 O ATOM 0 H GLU A 15 5.455 3.838 -0.675 1.00 0.00 H new ATOM 0 HA GLU A 15 7.766 2.409 -1.512 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.185 5.381 -1.276 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.641 4.723 -1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.169 3.420 -3.620 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.780 4.262 -2.962 1.00 0.00 H new ATOM 218 N GLY A 16 7.881 3.708 1.472 1.00 0.00 N ATOM 219 CA GLY A 16 8.641 3.736 2.713 1.00 0.00 C ATOM 220 C GLY A 16 8.929 2.343 3.277 1.00 0.00 C ATOM 221 O GLY A 16 9.721 2.239 4.210 1.00 0.00 O ATOM 0 H GLY A 16 6.907 3.988 1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.585 4.253 2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.091 4.314 3.455 1.00 0.00 H new ATOM 225 N MET A 17 8.307 1.291 2.725 1.00 0.00 N ATOM 226 CA MET A 17 8.363 -0.083 3.219 1.00 0.00 C ATOM 227 C MET A 17 8.901 -1.054 2.156 1.00 0.00 C ATOM 228 O MET A 17 8.744 -2.267 2.296 1.00 0.00 O ATOM 229 CB MET A 17 6.962 -0.510 3.692 1.00 0.00 C ATOM 230 CG MET A 17 6.317 0.434 4.717 1.00 0.00 C ATOM 231 SD MET A 17 7.263 0.808 6.226 1.00 0.00 S ATOM 232 CE MET A 17 7.757 -0.846 6.781 1.00 0.00 C ATOM 0 H MET A 17 7.730 1.383 1.889 1.00 0.00 H new ATOM 0 HA MET A 17 9.058 -0.119 4.058 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.307 -0.584 2.824 1.00 0.00 H new ATOM 0 HB3 MET A 17 7.028 -1.507 4.128 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.098 1.376 4.215 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.362 0.003 5.017 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.297 -0.767 7.725 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.869 -1.463 6.921 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.402 -1.304 6.031 1.00 0.00 H new ATOM 242 N ILE A 18 9.478 -0.541 1.061 1.00 0.00 N ATOM 243 CA ILE A 18 10.149 -1.356 0.057 1.00 0.00 C ATOM 244 C ILE A 18 11.486 -1.837 0.638 1.00 0.00 C ATOM 245 O ILE A 18 11.775 -3.027 0.571 1.00 0.00 O ATOM 246 CB ILE A 18 10.341 -0.544 -1.245 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.059 0.130 -1.755 1.00 0.00 C ATOM 248 CG2 ILE A 18 10.927 -1.431 -2.350 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.005 -0.782 -2.377 1.00 0.00 C ATOM 0 H ILE A 18 9.489 0.457 0.852 1.00 0.00 H new ATOM 0 HA ILE A 18 9.545 -2.227 -0.198 1.00 0.00 H new ATOM 0 HB ILE A 18 11.036 0.257 -0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.600 0.662 -0.922 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.340 0.879 -2.495 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.055 -0.843 -3.259 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.894 -1.820 -2.030 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.249 -2.261 -2.548 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.151 -0.185 -2.697 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.431 -1.296 -3.239 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.679 -1.517 -1.641 1.00 0.00 H new ATOM 261 N ASP A 19 12.276 -0.886 1.164 1.00 0.00 N ATOM 262 CA ASP A 19 13.523 -0.905 1.955 1.00 0.00 C ATOM 263 C ASP A 19 14.568 -2.020 1.750 1.00 0.00 C ATOM 264 O ASP A 19 15.555 -2.096 2.482 1.00 0.00 O ATOM 265 CB ASP A 19 13.190 -0.662 3.441 1.00 0.00 C ATOM 266 CG ASP A 19 12.397 -1.792 4.107 1.00 0.00 C ATOM 267 OD1 ASP A 19 12.997 -2.856 4.375 1.00 0.00 O ATOM 268 OD2 ASP A 19 11.199 -1.553 4.381 1.00 0.00 O ATOM 0 H ASP A 19 12.004 0.086 1.016 1.00 0.00 H new ATOM 0 HA ASP A 19 14.091 -0.084 1.517 1.00 0.00 H new ATOM 0 HB2 ASP A 19 14.120 -0.516 3.990 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.621 0.264 3.526 1.00 0.00 H new ATOM 273 N GLY A 20 14.448 -2.783 0.669 1.00 0.00 N ATOM 274 CA GLY A 20 15.321 -3.888 0.288 1.00 0.00 C ATOM 275 C GLY A 20 16.255 -3.557 -0.879 1.00 0.00 C ATOM 276 O GLY A 20 16.892 -4.464 -1.413 1.00 0.00 O ATOM 0 H GLY A 20 13.695 -2.639 -0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 20 15.920 -4.181 1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 20 14.708 -4.748 0.019 1.00 0.00 H new TER 280 GLY A 20