USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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+ -136:sc= 0.124 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0196 K(o=-0.02,f=-0.64) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.568 -7.367 -0.085 1.00 1.00 N ATOM 2 CA GLY A 1 -11.900 -7.666 1.194 1.00 1.00 C ATOM 3 C GLY A 1 -10.620 -6.854 1.324 1.00 1.00 C ATOM 4 O GLY A 1 -10.460 -5.867 0.611 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.589 -7.249 0.076 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.176 -6.490 -0.484 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.411 -8.151 -0.750 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.569 -7.438 2.024 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -11.671 -8.730 1.252 1.00 1.00 H new ATOM 8 N LEU A 2 -9.708 -7.296 2.201 1.00 1.00 N ATOM 9 CA LEU A 2 -8.444 -6.636 2.542 1.00 1.00 C ATOM 10 C LEU A 2 -7.683 -6.131 1.337 1.00 1.00 C ATOM 11 O LEU A 2 -7.176 -5.021 1.369 1.00 1.00 O ATOM 12 CB LEU A 2 -7.558 -7.613 3.314 1.00 1.00 C ATOM 13 CG LEU A 2 -6.387 -6.919 4.045 1.00 1.00 C ATOM 14 CD1 LEU A 2 -6.843 -5.956 5.152 1.00 1.00 C ATOM 15 CD2 LEU A 2 -5.499 -7.995 4.662 1.00 1.00 C ATOM 0 H LEU A 2 -9.840 -8.166 2.716 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.699 -5.765 3.146 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.167 -8.149 4.042 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.159 -8.356 2.624 1.00 1.00 H new ATOM 0 HG LEU A 2 -5.852 -6.321 3.307 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -5.970 -5.504 5.623 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.468 -5.174 4.720 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.415 -6.506 5.899 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -4.666 -7.524 5.183 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.081 -8.586 5.369 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.115 -8.645 3.876 1.00 1.00 H new ATOM 26 N PHE A 3 -7.614 -6.952 0.292 1.00 1.00 N ATOM 27 CA PHE A 3 -6.956 -6.637 -0.976 1.00 1.00 C ATOM 28 C PHE A 3 -7.324 -5.255 -1.529 1.00 1.00 C ATOM 29 O PHE A 3 -6.487 -4.553 -2.088 1.00 1.00 O ATOM 30 CB PHE A 3 -7.296 -7.731 -1.989 1.00 1.00 C ATOM 31 CG PHE A 3 -6.275 -7.862 -3.104 1.00 1.00 C ATOM 32 CD1 PHE A 3 -5.148 -8.689 -2.937 1.00 1.00 C ATOM 33 CD2 PHE A 3 -6.437 -7.136 -4.300 1.00 1.00 C ATOM 34 CE1 PHE A 3 -4.192 -8.795 -3.964 1.00 1.00 C ATOM 35 CE2 PHE A 3 -5.480 -7.243 -5.326 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.358 -8.071 -5.157 1.00 1.00 C ATOM 0 H PHE A 3 -8.027 -7.885 0.303 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.882 -6.602 -0.792 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.378 -8.685 -1.468 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.273 -7.521 -2.424 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -5.017 -9.243 -2.019 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -7.297 -6.496 -4.430 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -3.330 -9.433 -3.835 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -5.608 -6.688 -6.244 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.623 -8.151 -5.944 1.00 1.00 H new ATOM 45 N GLY A 4 -8.576 -4.857 -1.318 1.00 1.00 N ATOM 46 CA GLY A 4 -9.071 -3.524 -1.640 1.00 1.00 C ATOM 47 C GLY A 4 -8.444 -2.450 -0.749 1.00 1.00 C ATOM 48 O GLY A 4 -8.046 -1.400 -1.250 1.00 1.00 O ATOM 0 H GLY A 4 -9.287 -5.464 -0.911 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.856 -3.300 -2.685 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -10.155 -3.502 -1.526 1.00 1.00 H new ATOM 52 N ALA A 5 -8.319 -2.703 0.560 1.00 1.00 N ATOM 53 CA ALA A 5 -7.677 -1.780 1.487 1.00 1.00 C ATOM 54 C ALA A 5 -6.176 -1.632 1.207 1.00 1.00 C ATOM 55 O ALA A 5 -5.641 -0.541 1.414 1.00 1.00 O ATOM 56 CB ALA A 5 -7.926 -2.236 2.931 1.00 1.00 C ATOM 0 H ALA A 5 -8.663 -3.556 1.001 1.00 1.00 H new ATOM 0 HA ALA A 5 -8.121 -0.795 1.343 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.444 -1.542 3.620 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.998 -2.255 3.127 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.513 -3.235 3.073 1.00 1.00 H new ATOM 62 N ILE A 6 -5.501 -2.670 0.683 1.00 1.00 N ATOM 63 CA ILE A 6 -4.121 -2.558 0.234 1.00 1.00 C ATOM 64 C ILE A 6 -3.980 -1.418 -0.777 1.00 1.00 C ATOM 65 O ILE A 6 -3.034 -0.655 -0.651 1.00 1.00 O ATOM 66 CB ILE A 6 -3.601 -3.904 -0.314 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.836 -5.011 0.734 1.00 1.00 C ATOM 68 CG2 ILE A 6 -2.112 -3.806 -0.702 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.236 -6.376 0.410 1.00 1.00 C ATOM 0 H ILE A 6 -5.902 -3.600 0.564 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.493 -2.311 1.090 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.152 -4.156 -1.220 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.429 -4.674 1.687 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.911 -5.132 0.871 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.772 -4.768 -1.085 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.986 -3.044 -1.471 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.524 -3.536 0.176 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.464 -7.074 1.216 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.660 -6.748 -0.523 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.155 -6.283 0.306 1.00 1.00 H new ATOM 80 N ALA A 7 -4.915 -1.226 -1.718 1.00 1.00 N ATOM 81 CA ALA A 7 -4.823 -0.120 -2.680 1.00 1.00 C ATOM 82 C ALA A 7 -4.855 1.250 -1.986 1.00 1.00 C ATOM 83 O ALA A 7 -4.237 2.194 -2.468 1.00 1.00 O ATOM 84 CB ALA A 7 -5.962 -0.225 -3.695 1.00 1.00 C ATOM 0 H ALA A 7 -5.738 -1.818 -1.833 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.865 -0.201 -3.193 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.891 0.597 -4.408 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.889 -1.174 -4.227 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.919 -0.173 -3.175 1.00 1.00 H new ATOM 90 N GLY A 8 -5.522 1.355 -0.832 1.00 1.00 N ATOM 91 CA GLY A 8 -5.441 2.531 0.023 1.00 1.00 C ATOM 92 C GLY A 8 -4.039 2.679 0.615 1.00 1.00 C ATOM 93 O GLY A 8 -3.463 3.760 0.563 1.00 1.00 O ATOM 0 H GLY A 8 -6.132 0.623 -0.469 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -5.693 3.422 -0.552 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.173 2.453 0.827 1.00 1.00 H new ATOM 97 N PHE A 9 -3.474 1.597 1.166 1.00 1.00 N ATOM 98 CA PHE A 9 -2.122 1.585 1.724 1.00 1.00 C ATOM 99 C PHE A 9 -1.055 1.932 0.688 1.00 1.00 C ATOM 100 O PHE A 9 -0.195 2.763 0.980 1.00 1.00 O ATOM 101 CB PHE A 9 -1.856 0.222 2.375 1.00 1.00 C ATOM 102 CG PHE A 9 -0.408 -0.060 2.731 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.343 0.885 3.453 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.186 -1.277 2.345 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.657 0.587 3.848 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.491 -1.586 2.766 1.00 1.00 C ATOM 107 CZ PHE A 9 2.222 -0.661 3.533 1.00 1.00 C ATOM 0 H PHE A 9 -3.950 0.698 1.236 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.060 2.365 2.483 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.456 0.149 3.282 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.204 -0.558 1.699 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.092 1.841 3.704 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -0.361 -1.973 1.726 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.235 1.318 4.395 1.00 1.00 H new ATOM 0 HE2 PHE A 9 1.933 -2.535 2.500 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.215 -0.909 3.879 1.00 1.00 H new ATOM 116 N ILE A 10 -1.128 1.347 -0.510 1.00 1.00 N ATOM 117 CA ILE A 10 -0.366 1.719 -1.686 1.00 1.00 C ATOM 118 C ILE A 10 -0.260 3.247 -1.811 1.00 1.00 C ATOM 119 O ILE A 10 0.850 3.775 -1.899 1.00 1.00 O ATOM 120 CB ILE A 10 -0.962 0.961 -2.892 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.559 -0.530 -2.759 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.536 1.568 -4.225 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.633 -1.390 -4.023 1.00 1.00 C ATOM 0 H ILE A 10 -1.755 0.562 -0.686 1.00 1.00 H new ATOM 0 HA ILE A 10 0.678 1.413 -1.622 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.049 1.047 -2.884 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.463 -0.571 -2.382 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.197 -0.986 -2.002 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -0.981 1.000 -5.042 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -0.873 2.603 -4.277 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.550 1.535 -4.309 1.00 1.00 H new ATOM 0 HD11 ILE A 10 -0.325 -2.409 -3.788 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.656 -1.398 -4.398 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.029 -0.977 -4.784 1.00 1.00 H new ATOM 134 N GLU A 11 -1.387 3.959 -1.720 1.00 1.00 N ATOM 135 CA GLU A 11 -1.438 5.409 -1.865 1.00 1.00 C ATOM 136 C GLU A 11 -1.011 6.157 -0.590 1.00 1.00 C ATOM 137 O GLU A 11 -0.908 7.382 -0.623 1.00 1.00 O ATOM 138 CB GLU A 11 -2.854 5.832 -2.295 1.00 1.00 C ATOM 139 CG GLU A 11 -3.249 5.321 -3.689 1.00 1.00 C ATOM 140 CD GLU A 11 -2.386 5.914 -4.805 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.764 6.993 -5.314 1.00 1.00 O ATOM 142 OE2 GLU A 11 -1.362 5.277 -5.139 1.00 1.00 O ATOM 0 H GLU A 11 -2.298 3.536 -1.541 1.00 1.00 H new ATOM 0 HA GLU A 11 -0.717 5.686 -2.634 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -3.573 5.462 -1.564 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -2.919 6.920 -2.284 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.165 4.234 -3.710 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.295 5.564 -3.877 1.00 1.00 H new ATOM 147 N ASN A 12 -0.720 5.469 0.527 1.00 1.00 N ATOM 148 CA ASN A 12 -0.383 6.113 1.803 1.00 1.00 C ATOM 149 C ASN A 12 1.137 6.145 2.006 1.00 1.00 C ATOM 150 O ASN A 12 1.615 6.250 3.134 1.00 1.00 O ATOM 151 CB ASN A 12 -1.123 5.438 2.979 1.00 1.00 C ATOM 152 CG ASN A 12 -2.589 5.854 3.081 1.00 1.00 C ATOM 153 OD1 ASN A 12 -2.931 7.022 2.944 1.00 1.00 O ATOM 154 ND2 ASN A 12 -3.485 4.928 3.394 1.00 1.00 N ATOM 0 H ASN A 12 -0.712 4.450 0.568 1.00 1.00 H new ATOM 0 HA ASN A 12 -0.725 7.148 1.773 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -1.066 4.356 2.863 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -0.615 5.686 3.911 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -4.463 5.187 3.522 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.196 3.956 3.507 1.00 1.00 H new ATOM 160 N GLY A 13 1.909 6.032 0.919 1.00 1.00 N ATOM 161 CA GLY A 13 3.362 5.983 0.986 1.00 1.00 C ATOM 162 C GLY A 13 3.875 4.572 1.269 1.00 1.00 C ATOM 163 O GLY A 13 4.991 4.435 1.780 1.00 1.00 O ATOM 0 H GLY A 13 1.537 5.972 -0.029 1.00 1.00 H new ATOM 0 HA2 GLY A 13 3.780 6.339 0.044 1.00 1.00 H new ATOM 0 HA3 GLY A 13 3.712 6.659 1.766 1.00 1.00 H new ATOM 167 N TRP A 14 3.085 3.538 0.921 1.00 1.00 N ATOM 168 CA TRP A 14 3.490 2.129 0.996 1.00 1.00 C ATOM 169 C TRP A 14 4.950 1.918 0.615 1.00 1.00 C ATOM 170 O TRP A 14 5.670 1.255 1.353 1.00 1.00 O ATOM 171 CB TRP A 14 2.618 1.297 0.052 1.00 1.00 C ATOM 172 CG TRP A 14 3.162 -0.023 -0.417 1.00 1.00 C ATOM 173 CD1 TRP A 14 3.692 -0.989 0.367 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.324 -0.500 -1.789 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.120 -2.043 -0.409 1.00 1.00 N ATOM 176 CE2 TRP A 14 3.930 -1.791 -1.751 1.00 1.00 C ATOM 177 CE3 TRP A 14 3.053 0.042 -3.064 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.243 -2.512 -2.913 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.348 -0.678 -4.238 1.00 1.00 C ATOM 180 CH2 TRP A 14 3.941 -1.951 -4.165 1.00 1.00 C ATOM 0 H TRP A 14 2.134 3.665 0.575 1.00 1.00 H new ATOM 0 HA TRP A 14 3.363 1.815 2.032 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.667 1.110 0.551 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.403 1.903 -0.828 1.00 1.00 H new ATOM 0 HD1 TRP A 14 3.768 -0.941 1.443 1.00 1.00 H new ATOM 0 HE1 TRP A 14 4.526 -2.902 -0.038 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.612 1.025 -3.140 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 4.709 -3.484 -2.846 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.117 -0.249 -5.202 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.164 -2.497 -5.070 1.00 1.00 H new ATOM 190 N GLU A 15 5.375 2.467 -0.528 1.00 1.00 N ATOM 191 CA GLU A 15 6.690 2.200 -1.106 1.00 1.00 C ATOM 192 C GLU A 15 7.854 2.577 -0.176 1.00 1.00 C ATOM 193 O GLU A 15 8.915 1.964 -0.270 1.00 1.00 O ATOM 194 CB GLU A 15 6.808 2.873 -2.482 1.00 1.00 C ATOM 195 CG GLU A 15 6.723 4.407 -2.439 1.00 1.00 C ATOM 196 CD GLU A 15 6.888 5.005 -3.838 1.00 1.00 C ATOM 197 OE1 GLU A 15 5.893 4.972 -4.594 1.00 1.00 O ATOM 198 OE2 GLU A 15 8.006 5.484 -4.131 1.00 1.00 O ATOM 0 H GLU A 15 4.810 3.113 -1.079 1.00 1.00 H new ATOM 0 HA GLU A 15 6.772 1.121 -1.237 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.756 2.585 -2.935 1.00 1.00 H new ATOM 0 HB3 GLU A 15 6.017 2.494 -3.129 1.00 1.00 H new ATOM 0 HG2 GLU A 15 5.763 4.710 -2.021 1.00 1.00 H new ATOM 0 HG3 GLU A 15 7.496 4.799 -1.778 1.00 1.00 H new ATOM 203 N GLY A 16 7.651 3.519 0.755 1.00 1.00 N ATOM 204 CA GLY A 16 8.621 3.824 1.800 1.00 1.00 C ATOM 205 C GLY A 16 8.455 2.869 2.980 1.00 1.00 C ATOM 206 O GLY A 16 9.434 2.333 3.495 1.00 1.00 O ATOM 0 H GLY A 16 6.806 4.089 0.799 1.00 1.00 H new ATOM 0 HA2 GLY A 16 9.632 3.745 1.400 1.00 1.00 H new ATOM 0 HA3 GLY A 16 8.491 4.853 2.136 1.00 1.00 H new ATOM 210 N MET A 17 7.206 2.614 3.383 1.00 1.00 N ATOM 211 CA MET A 17 6.816 1.708 4.445 1.00 1.00 C ATOM 212 C MET A 17 7.173 0.232 4.175 1.00 1.00 C ATOM 213 O MET A 17 7.013 -0.597 5.065 1.00 1.00 O ATOM 214 CB MET A 17 5.322 1.931 4.733 1.00 1.00 C ATOM 215 CG MET A 17 5.083 1.745 6.226 1.00 1.00 C ATOM 216 SD MET A 17 3.379 1.991 6.792 1.00 1.00 S ATOM 217 CE MET A 17 3.618 1.754 8.572 1.00 1.00 C ATOM 0 H MET A 17 6.402 3.064 2.946 1.00 1.00 H new ATOM 0 HA MET A 17 7.399 1.939 5.337 1.00 1.00 H new ATOM 0 HB2 MET A 17 5.022 2.932 4.424 1.00 1.00 H new ATOM 0 HB3 MET A 17 4.717 1.226 4.162 1.00 1.00 H new ATOM 0 HG2 MET A 17 5.395 0.738 6.501 1.00 1.00 H new ATOM 0 HG3 MET A 17 5.728 2.437 6.767 1.00 1.00 H new ATOM 0 HE1 MET A 17 2.664 1.870 9.086 1.00 1.00 H new ATOM 0 HE2 MET A 17 4.010 0.754 8.756 1.00 1.00 H new ATOM 0 HE3 MET A 17 4.324 2.495 8.946 1.00 1.00 H new ATOM 225 N ILE A 18 7.650 -0.111 2.969 1.00 1.00 N ATOM 226 CA ILE A 18 8.356 -1.363 2.679 1.00 1.00 C ATOM 227 C ILE A 18 9.565 -1.537 3.622 1.00 1.00 C ATOM 228 O ILE A 18 9.933 -2.676 3.928 1.00 1.00 O ATOM 229 CB ILE A 18 8.752 -1.411 1.185 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.460 -1.589 0.357 1.00 1.00 C ATOM 231 CG2 ILE A 18 9.727 -2.559 0.855 1.00 1.00 C ATOM 232 CD1 ILE A 18 7.682 -1.563 -1.150 1.00 1.00 C ATOM 0 H ILE A 18 7.552 0.490 2.151 1.00 1.00 H new ATOM 0 HA ILE A 18 7.692 -2.207 2.866 1.00 1.00 H new ATOM 0 HB ILE A 18 9.268 -0.482 0.943 1.00 1.00 H new ATOM 0 HG12 ILE A 18 6.994 -2.536 0.629 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.758 -0.799 0.624 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.966 -2.539 -0.208 1.00 1.00 H new ATOM 0 HG22 ILE A 18 10.642 -2.438 1.435 1.00 1.00 H new ATOM 0 HG23 ILE A 18 9.263 -3.513 1.104 1.00 1.00 H new ATOM 0 HD11 ILE A 18 6.728 -1.694 -1.661 1.00 1.00 H new ATOM 0 HD12 ILE A 18 8.119 -0.606 -1.437 1.00 1.00 H new ATOM 0 HD13 ILE A 18 8.358 -2.370 -1.432 1.00 1.00 H new ATOM 243 N ASP A 19 10.194 -0.438 4.074 1.00 1.00 N ATOM 244 CA ASP A 19 11.325 -0.509 4.998 1.00 1.00 C ATOM 245 C ASP A 19 10.934 -1.231 6.297 1.00 1.00 C ATOM 246 O ASP A 19 9.773 -1.248 6.704 1.00 1.00 O ATOM 247 CB ASP A 19 11.905 0.886 5.274 1.00 1.00 C ATOM 248 CG ASP A 19 13.195 0.828 6.106 1.00 1.00 C ATOM 249 OD1 ASP A 19 13.895 -0.211 6.029 1.00 1.00 O ATOM 250 OD2 ASP A 19 13.463 1.819 6.818 1.00 1.00 O ATOM 0 H ASP A 19 9.932 0.511 3.809 1.00 1.00 H new ATOM 0 HA ASP A 19 12.110 -1.097 4.523 1.00 1.00 H new ATOM 0 HB2 ASP A 19 12.108 1.386 4.327 1.00 1.00 H new ATOM 0 HB3 ASP A 19 11.163 1.488 5.799 1.00 1.00 H new ATOM 254 N GLY A 20 11.914 -1.882 6.921 1.00 1.00 N ATOM 255 CA GLY A 20 11.708 -2.891 7.951 1.00 1.00 C ATOM 256 C GLY A 20 11.463 -4.287 7.361 1.00 1.00 C ATOM 257 O GLY A 20 11.774 -5.272 8.028 1.00 1.00 O ATOM 0 H GLY A 20 12.899 -1.715 6.716 1.00 1.00 H new ATOM 0 HA2 GLY A 20 12.580 -2.923 8.604 1.00 1.00 H new ATOM 0 HA3 GLY A 20 10.857 -2.606 8.570 1.00 1.00 H new TER 261 GLY A 20