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+ -113:sc= 0.137 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.593 USER MOD Single : A 12 ASN : amide:sc= 0.438 X(o=0.44,f=-0.01) USER MOD Single : A 17 MET CE :methyl -177:sc= -0.0313 (180deg=-0.0646) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.464 0.119 -0.861 1.00 0.00 N ATOM 2 CA SER A 1 -13.347 -1.336 -0.648 1.00 0.00 C ATOM 3 C SER A 1 -12.226 -1.616 0.346 1.00 0.00 C ATOM 4 O SER A 1 -11.377 -0.755 0.568 1.00 0.00 O ATOM 5 CB SER A 1 -13.122 -2.053 -1.987 1.00 0.00 C ATOM 6 OG SER A 1 -11.975 -1.540 -2.634 1.00 0.00 O ATOM 0 H1 SER A 1 -14.370 0.454 -0.476 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.681 0.605 -0.378 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.423 0.325 -1.880 1.00 0.00 H new ATOM 0 HA SER A 1 -14.275 -1.724 -0.227 1.00 0.00 H new ATOM 0 HB2 SER A 1 -13.004 -3.123 -1.818 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.996 -1.926 -2.626 1.00 0.00 H new ATOM 0 HG SER A 1 -11.843 -2.007 -3.485 1.00 0.00 H new ATOM 12 N LEU A 2 -12.206 -2.822 0.925 1.00 0.00 N ATOM 13 CA LEU A 2 -11.087 -3.285 1.746 1.00 0.00 C ATOM 14 C LEU A 2 -9.796 -3.307 0.927 1.00 0.00 C ATOM 15 O LEU A 2 -8.725 -2.980 1.427 1.00 0.00 O ATOM 16 CB LEU A 2 -11.415 -4.689 2.274 1.00 0.00 C ATOM 17 CG LEU A 2 -10.580 -5.084 3.507 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.441 -5.807 4.551 1.00 0.00 C ATOM 19 CD2 LEU A 2 -9.448 -6.006 3.072 1.00 0.00 C ATOM 0 H LEU A 2 -12.963 -3.500 0.837 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.938 -2.604 2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.474 -4.736 2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.246 -5.417 1.481 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.181 -4.175 3.956 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.825 -6.073 5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.249 -5.150 4.874 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.862 -6.712 4.112 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.854 -6.288 3.941 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.865 -6.901 2.611 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.814 -5.489 2.352 1.00 0.00 H new ATOM 31 N PHE A 3 -9.922 -3.640 -0.358 1.00 0.00 N ATOM 32 CA PHE A 3 -8.807 -3.583 -1.303 1.00 0.00 C ATOM 33 C PHE A 3 -8.298 -2.157 -1.446 1.00 0.00 C ATOM 34 O PHE A 3 -7.097 -1.915 -1.393 1.00 0.00 O ATOM 35 CB PHE A 3 -9.249 -4.095 -2.677 1.00 0.00 C ATOM 36 CG PHE A 3 -8.111 -4.699 -3.475 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.238 -3.863 -4.199 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.896 -6.091 -3.466 1.00 0.00 C ATOM 39 CE1 PHE A 3 -6.161 -4.415 -4.913 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.819 -6.642 -4.183 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.951 -5.805 -4.906 1.00 0.00 C ATOM 0 H PHE A 3 -10.799 -3.956 -0.772 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.006 -4.214 -0.917 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.031 -4.843 -2.546 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.686 -3.272 -3.243 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.397 -2.795 -4.205 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.559 -6.736 -2.908 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.494 -3.771 -5.467 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.658 -7.710 -4.178 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.124 -6.229 -5.455 1.00 0.00 H new ATOM 51 N GLY A 4 -9.237 -1.224 -1.602 1.00 0.00 N ATOM 52 CA GLY A 4 -8.984 0.206 -1.524 1.00 0.00 C ATOM 53 C GLY A 4 -8.223 0.572 -0.247 1.00 0.00 C ATOM 54 O GLY A 4 -7.241 1.300 -0.329 1.00 0.00 O ATOM 0 H GLY A 4 -10.214 -1.451 -1.790 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.410 0.523 -2.395 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.930 0.746 -1.552 1.00 0.00 H new ATOM 58 N ALA A 5 -8.640 0.060 0.919 1.00 0.00 N ATOM 59 CA ALA A 5 -7.941 0.311 2.180 1.00 0.00 C ATOM 60 C ALA A 5 -6.518 -0.273 2.195 1.00 0.00 C ATOM 61 O ALA A 5 -5.633 0.344 2.779 1.00 0.00 O ATOM 62 CB ALA A 5 -8.768 -0.208 3.362 1.00 0.00 C ATOM 0 H ALA A 5 -9.464 -0.534 1.012 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.829 1.391 2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.234 -0.014 4.292 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.732 0.301 3.383 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.927 -1.281 3.252 1.00 0.00 H new ATOM 68 N ILE A 6 -6.285 -1.427 1.552 1.00 0.00 N ATOM 69 CA ILE A 6 -4.991 -1.989 1.217 1.00 0.00 C ATOM 70 C ILE A 6 -4.257 -1.027 0.274 1.00 0.00 C ATOM 71 O ILE A 6 -3.446 -0.203 0.698 1.00 0.00 O ATOM 72 CB ILE A 6 -5.138 -3.475 0.806 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.640 -4.289 2.025 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.797 -4.052 0.345 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.034 -5.730 1.693 1.00 0.00 C ATOM 0 H ILE A 6 -7.052 -2.022 1.237 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.320 -2.062 2.073 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.848 -3.538 -0.019 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.859 -4.303 2.786 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.500 -3.779 2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.928 -5.096 0.062 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.433 -3.487 -0.513 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.073 -3.984 1.157 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.374 -6.232 2.599 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.837 -5.727 0.956 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.172 -6.259 1.287 1.00 0.00 H new ATOM 87 N ALA A 7 -4.425 -1.254 -1.022 1.00 0.00 N ATOM 88 CA ALA A 7 -3.709 -0.607 -2.110 1.00 0.00 C ATOM 89 C ALA A 7 -3.653 0.916 -1.938 1.00 0.00 C ATOM 90 O ALA A 7 -2.578 1.483 -2.088 1.00 0.00 O ATOM 91 CB ALA A 7 -4.360 -0.987 -3.443 1.00 0.00 C ATOM 0 H ALA A 7 -5.105 -1.935 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.677 -0.958 -2.098 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.825 -0.503 -4.260 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.319 -2.068 -3.573 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.400 -0.660 -3.446 1.00 0.00 H new ATOM 97 N GLY A 8 -4.746 1.576 -1.538 1.00 0.00 N ATOM 98 CA GLY A 8 -4.785 3.027 -1.392 1.00 0.00 C ATOM 99 C GLY A 8 -3.940 3.549 -0.227 1.00 0.00 C ATOM 100 O GLY A 8 -3.517 4.703 -0.269 1.00 0.00 O ATOM 0 H GLY A 8 -5.626 1.115 -1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.436 3.486 -2.317 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.819 3.342 -1.250 1.00 0.00 H new ATOM 104 N PHE A 9 -3.653 2.726 0.792 1.00 0.00 N ATOM 105 CA PHE A 9 -2.619 3.042 1.776 1.00 0.00 C ATOM 106 C PHE A 9 -1.249 2.929 1.111 1.00 0.00 C ATOM 107 O PHE A 9 -0.428 3.839 1.242 1.00 0.00 O ATOM 108 CB PHE A 9 -2.723 2.117 3.005 1.00 0.00 C ATOM 109 CG PHE A 9 -1.395 1.770 3.661 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.657 2.762 4.333 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.860 0.472 3.531 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.595 2.455 4.894 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.391 0.165 4.094 1.00 0.00 C ATOM 114 CZ PHE A 9 1.117 1.155 4.780 1.00 0.00 C ATOM 0 H PHE A 9 -4.126 1.836 0.952 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.759 4.062 2.133 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.364 2.593 3.747 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.216 1.192 2.705 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.054 3.763 4.418 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.412 -0.288 2.998 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.156 3.218 5.413 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.795 -0.832 4.000 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.075 0.917 5.219 1.00 0.00 H new ATOM 124 N ILE A 10 -0.998 1.818 0.408 1.00 0.00 N ATOM 125 CA ILE A 10 0.237 1.525 -0.272 1.00 0.00 C ATOM 126 C ILE A 10 0.559 2.672 -1.233 1.00 0.00 C ATOM 127 O ILE A 10 1.666 3.188 -1.184 1.00 0.00 O ATOM 128 CB ILE A 10 0.076 0.117 -0.875 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.669 -0.889 0.116 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.687 -0.084 -2.245 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.312 -2.330 -0.223 1.00 0.00 C ATOM 0 H ILE A 10 -1.690 1.076 0.302 1.00 0.00 H new ATOM 0 HA ILE A 10 1.118 1.480 0.369 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.992 -0.032 -1.034 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.754 -0.782 0.131 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.312 -0.657 1.120 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.515 -1.109 -2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.227 0.606 -2.953 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.759 0.107 -2.197 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.759 -2.998 0.513 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.771 -2.449 -0.210 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.692 -2.575 -1.215 1.00 0.00 H new ATOM 143 N GLU A 11 -0.405 3.164 -2.016 1.00 0.00 N ATOM 144 CA GLU A 11 -0.243 4.240 -2.988 1.00 0.00 C ATOM 145 C GLU A 11 0.296 5.563 -2.392 1.00 0.00 C ATOM 146 O GLU A 11 0.509 6.527 -3.126 1.00 0.00 O ATOM 147 CB GLU A 11 -1.577 4.428 -3.735 1.00 0.00 C ATOM 148 CG GLU A 11 -1.839 3.266 -4.711 1.00 0.00 C ATOM 149 CD GLU A 11 -3.263 3.283 -5.279 1.00 0.00 C ATOM 150 OE1 GLU A 11 -3.503 4.086 -6.209 1.00 0.00 O ATOM 151 OE2 GLU A 11 -4.095 2.484 -4.790 1.00 0.00 O ATOM 0 H GLU A 11 -1.359 2.805 -1.986 1.00 0.00 H new ATOM 0 HA GLU A 11 0.536 3.943 -3.690 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.393 4.493 -3.016 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.560 5.370 -4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.124 3.318 -5.532 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.668 2.320 -4.198 1.00 0.00 H new ATOM 158 N ASN A 12 0.543 5.637 -1.077 1.00 0.00 N ATOM 159 CA ASN A 12 1.434 6.606 -0.442 1.00 0.00 C ATOM 160 C ASN A 12 2.491 5.883 0.407 1.00 0.00 C ATOM 161 O ASN A 12 3.685 6.110 0.231 1.00 0.00 O ATOM 162 CB ASN A 12 0.646 7.569 0.456 1.00 0.00 C ATOM 163 CG ASN A 12 -0.127 8.691 -0.243 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.562 9.628 0.414 1.00 0.00 O ATOM 165 ND2 ASN A 12 -0.324 8.651 -1.555 1.00 0.00 N ATOM 0 H ASN A 12 0.111 5.000 -0.407 1.00 0.00 H new ATOM 0 HA ASN A 12 1.923 7.175 -1.233 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.062 6.983 1.043 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.343 8.024 1.159 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.838 9.401 -2.017 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.039 7.870 -2.102 1.00 0.00 H new ATOM 172 N GLY A 13 2.063 5.053 1.369 1.00 0.00 N ATOM 173 CA GLY A 13 2.910 4.541 2.443 1.00 0.00 C ATOM 174 C GLY A 13 3.784 3.349 2.053 1.00 0.00 C ATOM 175 O GLY A 13 4.648 2.960 2.837 1.00 0.00 O ATOM 0 H GLY A 13 1.102 4.716 1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.554 5.347 2.795 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.276 4.251 3.281 1.00 0.00 H new ATOM 179 N TRP A 14 3.587 2.778 0.860 1.00 0.00 N ATOM 180 CA TRP A 14 4.386 1.694 0.296 1.00 0.00 C ATOM 181 C TRP A 14 5.852 2.061 0.305 1.00 0.00 C ATOM 182 O TRP A 14 6.661 1.348 0.887 1.00 0.00 O ATOM 183 CB TRP A 14 3.912 1.470 -1.146 1.00 0.00 C ATOM 184 CG TRP A 14 4.569 0.496 -2.066 1.00 0.00 C ATOM 185 CD1 TRP A 14 5.088 -0.691 -1.717 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.737 0.590 -3.512 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.558 -1.354 -2.832 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.387 -0.594 -3.970 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.416 1.564 -4.481 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.721 -0.794 -5.318 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.744 1.375 -5.836 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.398 0.202 -6.255 1.00 0.00 C ATOM 0 H TRP A 14 2.834 3.073 0.238 1.00 0.00 H new ATOM 0 HA TRP A 14 4.263 0.787 0.888 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.862 1.184 -1.088 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.951 2.440 -1.641 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.132 -1.073 -0.708 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.977 -2.284 -2.817 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.911 2.469 -4.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.219 -1.700 -5.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.492 2.136 -6.560 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.652 0.067 -7.296 1.00 0.00 H new ATOM 203 N GLU A 15 6.172 3.183 -0.336 1.00 0.00 N ATOM 204 CA GLU A 15 7.513 3.489 -0.829 1.00 0.00 C ATOM 205 C GLU A 15 8.543 3.783 0.274 1.00 0.00 C ATOM 206 O GLU A 15 9.699 4.056 -0.036 1.00 0.00 O ATOM 207 CB GLU A 15 7.416 4.617 -1.875 1.00 0.00 C ATOM 208 CG GLU A 15 6.626 4.155 -3.114 1.00 0.00 C ATOM 209 CD GLU A 15 6.534 5.243 -4.189 1.00 0.00 C ATOM 210 OE1 GLU A 15 7.585 5.554 -4.790 1.00 0.00 O ATOM 211 OE2 GLU A 15 5.405 5.737 -4.405 1.00 0.00 O ATOM 0 H GLU A 15 5.493 3.919 -0.531 1.00 0.00 H new ATOM 0 HA GLU A 15 7.905 2.589 -1.303 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.930 5.487 -1.433 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.417 4.928 -2.173 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.103 3.271 -3.536 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.621 3.861 -2.812 1.00 0.00 H new ATOM 218 N GLY A 16 8.163 3.668 1.553 1.00 0.00 N ATOM 219 CA GLY A 16 9.082 3.647 2.685 1.00 0.00 C ATOM 220 C GLY A 16 9.405 2.233 3.190 1.00 0.00 C ATOM 221 O GLY A 16 10.098 2.118 4.198 1.00 0.00 O ATOM 0 H GLY A 16 7.185 3.585 1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.010 4.142 2.398 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.652 4.226 3.502 1.00 0.00 H new ATOM 225 N MET A 17 8.882 1.169 2.555 1.00 0.00 N ATOM 226 CA MET A 17 8.898 -0.195 3.102 1.00 0.00 C ATOM 227 C MET A 17 9.511 -1.260 2.189 1.00 0.00 C ATOM 228 O MET A 17 9.693 -2.400 2.615 1.00 0.00 O ATOM 229 CB MET A 17 7.472 -0.616 3.501 1.00 0.00 C ATOM 230 CG MET A 17 6.775 0.349 4.468 1.00 0.00 C ATOM 231 SD MET A 17 5.229 -0.289 5.180 1.00 0.00 S ATOM 232 CE MET A 17 4.217 -0.481 3.688 1.00 0.00 C ATOM 0 H MET A 17 8.434 1.234 1.641 1.00 0.00 H new ATOM 0 HA MET A 17 9.555 -0.145 3.970 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.867 -0.707 2.599 1.00 0.00 H new ATOM 0 HB3 MET A 17 7.513 -1.604 3.959 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.462 0.591 5.279 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.562 1.280 3.943 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.218 -0.815 3.967 1.00 0.00 H new ATOM 0 HE2 MET A 17 4.149 0.475 3.169 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.676 -1.219 3.030 1.00 0.00 H new ATOM 242 N ILE A 18 9.828 -0.905 0.948 1.00 0.00 N ATOM 243 CA ILE A 18 10.400 -1.799 -0.055 1.00 0.00 C ATOM 244 C ILE A 18 11.806 -2.243 0.368 1.00 0.00 C ATOM 245 O ILE A 18 12.160 -3.404 0.176 1.00 0.00 O ATOM 246 CB ILE A 18 10.371 -1.109 -1.444 1.00 0.00 C ATOM 247 CG1 ILE A 18 8.943 -1.024 -2.003 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.159 -1.911 -2.483 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.136 0.065 -1.332 1.00 0.00 C ATOM 0 H ILE A 18 9.690 0.044 0.601 1.00 0.00 H new ATOM 0 HA ILE A 18 9.801 -2.707 -0.134 1.00 0.00 H new ATOM 0 HB ILE A 18 10.800 -0.120 -1.285 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.984 -0.836 -3.076 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.442 -1.983 -1.866 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.118 -1.400 -3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.197 -2.000 -2.163 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.723 -2.905 -2.582 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.133 0.090 -1.758 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.071 -0.136 -0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.621 1.028 -1.491 1.00 0.00 H new ATOM 261 N ASP A 19 12.583 -1.340 0.971 1.00 0.00 N ATOM 262 CA ASP A 19 14.001 -1.429 1.342 1.00 0.00 C ATOM 263 C ASP A 19 14.301 -2.463 2.449 1.00 0.00 C ATOM 264 O ASP A 19 15.302 -2.354 3.156 1.00 0.00 O ATOM 265 CB ASP A 19 14.476 -0.021 1.769 1.00 0.00 C ATOM 266 CG ASP A 19 14.105 1.079 0.766 1.00 0.00 C ATOM 267 OD1 ASP A 19 12.884 1.350 0.661 1.00 0.00 O ATOM 268 OD2 ASP A 19 15.030 1.611 0.114 1.00 0.00 O ATOM 0 H ASP A 19 12.197 -0.435 1.240 1.00 0.00 H new ATOM 0 HA ASP A 19 14.548 -1.785 0.469 1.00 0.00 H new ATOM 0 HB2 ASP A 19 14.043 0.222 2.739 1.00 0.00 H new ATOM 0 HB3 ASP A 19 15.558 -0.035 1.898 1.00 0.00 H new ATOM 273 N GLY A 20 13.426 -3.455 2.638 1.00 0.00 N ATOM 274 CA GLY A 20 13.483 -4.432 3.719 1.00 0.00 C ATOM 275 C GLY A 20 14.429 -5.609 3.463 1.00 0.00 C ATOM 276 O GLY A 20 14.510 -6.500 4.309 1.00 0.00 O ATOM 0 H GLY A 20 12.630 -3.601 2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.793 -3.926 4.633 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.480 -4.820 3.894 1.00 0.00 H new TER 280 GLY A 20