USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 153 hydrogens (14 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 NoAdj-H: A 1 PRO H2 : A 1 PRO N : A 18 DPR C :(H bumps) USER MOD NoAdj-H: A 1 PRO H3 : A 1 PRO N : A 18 DPR C :(H bumps) USER MOD NoAdj-H: A 9 DPR H : A 9 DPR N : A 8 ILE C :(H bumps) USER MOD NoAdj-H: A 18 DPR H : A 18 DPR N : A 17 ARG C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 0:sc= 0.513 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 0.312 12.337 -2.589 1.00 0.00 N ATOM 2 CA PRO A 1 0.926 11.847 -3.817 1.00 0.00 C ATOM 3 C PRO A 1 1.845 10.631 -3.565 1.00 0.00 C ATOM 4 O PRO A 1 2.469 10.094 -4.488 1.00 0.00 O ATOM 5 CB PRO A 1 1.746 13.046 -4.263 1.00 0.00 C ATOM 6 CG PRO A 1 2.189 13.691 -2.989 1.00 0.00 C ATOM 7 CD PRO A 1 1.127 13.396 -1.956 1.00 0.00 C ATOM 0 HA PRO A 1 0.195 11.500 -4.547 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.598 12.740 -4.870 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.152 13.730 -4.869 1.00 0.00 H new ATOM 0 HG2 PRO A 1 3.155 13.298 -2.673 1.00 0.00 H new ATOM 0 HG3 PRO A 1 2.310 14.766 -3.122 1.00 0.00 H new ATOM 0 HD2 PRO A 1 1.564 13.058 -1.017 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.531 14.280 -1.730 1.00 0.00 H new ATOM 15 N VAL A 2 1.932 10.213 -2.321 1.00 0.00 N ATOM 16 CA VAL A 2 2.753 9.086 -1.941 1.00 0.00 C ATOM 17 C VAL A 2 1.879 7.843 -1.915 1.00 0.00 C ATOM 18 O VAL A 2 0.794 7.859 -1.356 1.00 0.00 O ATOM 19 CB VAL A 2 3.406 9.312 -0.545 1.00 0.00 C ATOM 20 CG1 VAL A 2 4.291 8.142 -0.148 1.00 0.00 C ATOM 21 CG2 VAL A 2 4.210 10.607 -0.534 1.00 0.00 C ATOM 0 H VAL A 2 1.434 10.647 -1.544 1.00 0.00 H new ATOM 0 HA VAL A 2 3.559 8.967 -2.665 1.00 0.00 H new ATOM 0 HB VAL A 2 2.601 9.388 0.186 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.730 8.334 0.831 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.693 7.232 -0.106 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.085 8.020 -0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.659 10.748 0.449 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.996 10.554 -1.287 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.551 11.446 -0.756 1.00 0.00 H new ATOM 31 N THR A 3 2.310 6.798 -2.550 1.00 0.00 N ATOM 32 CA THR A 3 1.533 5.595 -2.608 1.00 0.00 C ATOM 33 C THR A 3 2.378 4.379 -2.221 1.00 0.00 C ATOM 34 O THR A 3 3.241 3.931 -2.981 1.00 0.00 O ATOM 35 CB THR A 3 0.906 5.424 -4.012 1.00 0.00 C ATOM 36 OG1 THR A 3 0.144 6.609 -4.322 1.00 0.00 O ATOM 37 CG2 THR A 3 -0.011 4.209 -4.062 1.00 0.00 C ATOM 0 H THR A 3 3.203 6.752 -3.040 1.00 0.00 H new ATOM 0 HA THR A 3 0.721 5.672 -1.885 1.00 0.00 H new ATOM 0 HB THR A 3 1.705 5.276 -4.739 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.259 6.516 -5.211 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.437 4.115 -5.061 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.561 3.312 -3.825 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.814 4.329 -3.335 1.00 0.00 H new ATOM 45 N TRP A 4 2.145 3.881 -1.027 1.00 0.00 N ATOM 46 CA TRP A 4 2.862 2.729 -0.522 1.00 0.00 C ATOM 47 C TRP A 4 2.112 1.463 -0.855 1.00 0.00 C ATOM 48 O TRP A 4 1.103 1.158 -0.222 1.00 0.00 O ATOM 49 CB TRP A 4 3.039 2.786 0.997 1.00 0.00 C ATOM 50 CG TRP A 4 3.836 3.934 1.510 1.00 0.00 C ATOM 51 CD1 TRP A 4 3.364 5.020 2.184 1.00 0.00 C ATOM 52 CD2 TRP A 4 5.253 4.109 1.403 1.00 0.00 C ATOM 53 NE1 TRP A 4 4.406 5.844 2.529 1.00 0.00 N ATOM 54 CE2 TRP A 4 5.573 5.314 2.047 1.00 0.00 C ATOM 55 CE3 TRP A 4 6.281 3.360 0.825 1.00 0.00 C ATOM 56 CZ2 TRP A 4 6.878 5.786 2.134 1.00 0.00 C ATOM 57 CZ3 TRP A 4 7.576 3.831 0.908 1.00 0.00 C ATOM 58 CH2 TRP A 4 7.864 5.032 1.560 1.00 0.00 C ATOM 0 H TRP A 4 1.455 4.261 -0.379 1.00 0.00 H new ATOM 0 HA TRP A 4 3.844 2.736 -0.996 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.052 2.817 1.459 1.00 0.00 H new ATOM 0 HB3 TRP A 4 3.515 1.862 1.324 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.325 5.205 2.413 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.324 6.712 3.059 1.00 0.00 H new ATOM 0 HE3 TRP A 4 6.066 2.429 0.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.105 6.715 2.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.378 3.262 0.462 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.888 5.373 1.612 1.00 0.00 H new ATOM 69 N CYS A 5 2.558 0.756 -1.838 1.00 0.00 N ATOM 70 CA CYS A 5 1.946 -0.497 -2.198 1.00 0.00 C ATOM 71 C CYS A 5 2.679 -1.628 -1.516 1.00 0.00 C ATOM 72 O CYS A 5 3.777 -2.012 -1.916 1.00 0.00 O ATOM 73 CB CYS A 5 1.885 -0.680 -3.713 1.00 0.00 C ATOM 74 SG CYS A 5 0.843 0.557 -4.576 1.00 0.00 S ATOM 0 H CYS A 5 3.354 1.021 -2.418 1.00 0.00 H new ATOM 0 HA CYS A 5 0.912 -0.499 -1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.897 -0.630 -4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.503 -1.677 -3.933 1.00 0.00 H new ATOM 79 N VAL A 6 2.102 -2.110 -0.446 1.00 0.00 N ATOM 80 CA VAL A 6 2.695 -3.156 0.345 1.00 0.00 C ATOM 81 C VAL A 6 1.950 -4.468 0.110 1.00 0.00 C ATOM 82 O VAL A 6 0.714 -4.504 0.109 1.00 0.00 O ATOM 83 CB VAL A 6 2.718 -2.770 1.869 1.00 0.00 C ATOM 84 CG1 VAL A 6 1.321 -2.511 2.426 1.00 0.00 C ATOM 85 CG2 VAL A 6 3.444 -3.819 2.699 1.00 0.00 C ATOM 0 H VAL A 6 1.200 -1.785 -0.097 1.00 0.00 H new ATOM 0 HA VAL A 6 3.731 -3.288 0.034 1.00 0.00 H new ATOM 0 HB VAL A 6 3.272 -1.834 1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.393 -2.248 3.481 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.857 -1.690 1.879 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.713 -3.409 2.316 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.441 -3.520 3.747 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.939 -4.779 2.594 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.473 -3.910 2.351 1.00 0.00 H new ATOM 95 N ARG A 7 2.682 -5.517 -0.148 1.00 0.00 N ATOM 96 CA ARG A 7 2.082 -6.799 -0.354 1.00 0.00 C ATOM 97 C ARG A 7 1.700 -7.427 0.966 1.00 0.00 C ATOM 98 O ARG A 7 2.557 -7.798 1.778 1.00 0.00 O ATOM 99 CB ARG A 7 2.971 -7.726 -1.194 1.00 0.00 C ATOM 100 CG ARG A 7 2.447 -9.152 -1.315 1.00 0.00 C ATOM 101 CD ARG A 7 3.235 -9.949 -2.333 1.00 0.00 C ATOM 102 NE ARG A 7 2.957 -9.496 -3.699 1.00 0.00 N ATOM 103 CZ ARG A 7 3.839 -9.444 -4.699 1.00 0.00 C ATOM 104 NH1 ARG A 7 5.108 -9.794 -4.502 1.00 0.00 N ATOM 105 NH2 ARG A 7 3.438 -9.055 -5.902 1.00 0.00 N ATOM 0 H ARG A 7 3.699 -5.505 -0.220 1.00 0.00 H new ATOM 0 HA ARG A 7 1.169 -6.648 -0.930 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.076 -7.303 -2.193 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.968 -7.753 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.502 -9.644 -0.344 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.396 -9.131 -1.602 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.301 -9.853 -2.126 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.986 -11.006 -2.241 1.00 0.00 H new ATOM 0 HE ARG A 7 2.005 -9.194 -3.903 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.414 -10.105 -3.580 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.775 -9.751 -5.273 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.463 -8.799 -6.056 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.105 -9.012 -6.673 1.00 0.00 H new ATOM 119 N ILE A 8 0.427 -7.495 1.177 1.00 0.00 N ATOM 120 CA ILE A 8 -0.152 -8.089 2.331 1.00 0.00 C ATOM 121 C ILE A 8 -0.742 -9.441 1.914 1.00 0.00 C ATOM 122 O ILE A 8 -1.747 -9.509 1.187 1.00 0.00 O ATOM 123 CB ILE A 8 -1.223 -7.161 2.984 1.00 0.00 C ATOM 124 CG1 ILE A 8 -1.972 -7.887 4.117 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.178 -6.604 1.946 1.00 0.00 C ATOM 126 CD1 ILE A 8 -3.034 -7.046 4.791 1.00 0.00 C ATOM 0 H ILE A 8 -0.263 -7.123 0.524 1.00 0.00 H new ATOM 0 HA ILE A 8 0.610 -8.239 3.095 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.702 -6.314 3.429 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.437 -8.786 3.713 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.250 -8.211 4.867 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.911 -5.962 2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.619 -6.024 1.212 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.691 -7.425 1.446 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.515 -7.629 5.577 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.574 -6.159 5.227 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.779 -6.743 4.056 1.00 0.00 H new HETATM 138 N DPR A 9 -0.096 -10.524 2.321 1.00 0.00 N HETATM 139 CA DPR A 9 -0.472 -11.871 1.910 1.00 0.00 C HETATM 140 CB DPR A 9 0.605 -12.761 2.545 1.00 0.00 C HETATM 141 CG DPR A 9 1.168 -11.949 3.652 1.00 0.00 C HETATM 142 CD DPR A 9 1.047 -10.520 3.227 1.00 0.00 C HETATM 143 C DPR A 9 -0.408 -11.985 0.382 1.00 0.00 C HETATM 144 O DPR A 9 0.612 -11.651 -0.225 1.00 0.00 O HETATM 0 HG3 DPR A 9 0.624 -12.126 4.580 1.00 0.00 H new HETATM 0 HG2 DPR A 9 2.209 -12.213 3.837 1.00 0.00 H new HETATM 0 HD3 DPR A 9 1.952 -10.173 2.728 1.00 0.00 H new HETATM 0 HD2 DPR A 9 0.880 -9.862 4.079 1.00 0.00 H new HETATM 0 HB3 DPR A 9 0.179 -13.693 2.916 1.00 0.00 H new HETATM 0 HB2 DPR A 9 1.374 -13.028 1.820 1.00 0.00 H new HETATM 0 HA DPR A 9 -1.483 -12.143 2.213 1.00 0.00 H new ATOM 152 N PRO A 10 -1.489 -12.408 -0.259 1.00 0.00 N ATOM 153 CA PRO A 10 -1.544 -12.530 -1.710 1.00 0.00 C ATOM 154 C PRO A 10 -2.067 -11.251 -2.378 1.00 0.00 C ATOM 155 O PRO A 10 -2.290 -11.210 -3.593 1.00 0.00 O ATOM 156 CB PRO A 10 -2.549 -13.657 -1.887 1.00 0.00 C ATOM 157 CG PRO A 10 -3.526 -13.462 -0.770 1.00 0.00 C ATOM 158 CD PRO A 10 -2.755 -12.843 0.372 1.00 0.00 C ATOM 0 HA PRO A 10 -0.567 -12.708 -2.160 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.040 -13.603 -2.859 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -2.067 -14.633 -1.828 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.346 -12.814 -1.081 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -3.967 -14.413 -0.470 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.294 -12.003 0.811 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.578 -13.561 1.172 1.00 0.00 H new ATOM 166 N THR A 11 -2.259 -10.217 -1.599 1.00 0.00 N ATOM 167 CA THR A 11 -2.822 -8.991 -2.093 1.00 0.00 C ATOM 168 C THR A 11 -1.854 -7.828 -1.921 1.00 0.00 C ATOM 169 O THR A 11 -0.878 -7.936 -1.191 1.00 0.00 O ATOM 170 CB THR A 11 -4.176 -8.692 -1.397 1.00 0.00 C ATOM 171 OG1 THR A 11 -4.042 -8.805 0.033 1.00 0.00 O ATOM 172 CG2 THR A 11 -5.249 -9.654 -1.870 1.00 0.00 C ATOM 0 H THR A 11 -2.029 -10.203 -0.605 1.00 0.00 H new ATOM 0 HA THR A 11 -3.005 -9.113 -3.161 1.00 0.00 H new ATOM 0 HB THR A 11 -4.466 -7.674 -1.658 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.118 -9.044 0.257 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.189 -9.425 -1.369 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.378 -9.553 -2.948 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.951 -10.676 -1.634 1.00 0.00 H new ATOM 180 N VAL A 12 -2.110 -6.749 -2.597 1.00 0.00 N ATOM 181 CA VAL A 12 -1.287 -5.577 -2.501 1.00 0.00 C ATOM 182 C VAL A 12 -2.137 -4.436 -1.986 1.00 0.00 C ATOM 183 O VAL A 12 -3.199 -4.143 -2.538 1.00 0.00 O ATOM 184 CB VAL A 12 -0.657 -5.195 -3.876 1.00 0.00 C ATOM 185 CG1 VAL A 12 0.227 -3.962 -3.749 1.00 0.00 C ATOM 186 CG2 VAL A 12 0.149 -6.357 -4.449 1.00 0.00 C ATOM 0 H VAL A 12 -2.900 -6.654 -3.235 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.464 -5.782 -1.817 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.475 -4.967 -4.560 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.653 -3.718 -4.722 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.369 -3.122 -3.393 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.031 -4.162 -3.041 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.578 -6.065 -5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.950 -6.620 -3.758 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.504 -7.218 -4.591 1.00 0.00 H new ATOM 196 N ARG A 13 -1.711 -3.836 -0.909 1.00 0.00 N ATOM 197 CA ARG A 13 -2.414 -2.729 -0.334 1.00 0.00 C ATOM 198 C ARG A 13 -1.667 -1.443 -0.621 1.00 0.00 C ATOM 199 O ARG A 13 -0.572 -1.220 -0.104 1.00 0.00 O ATOM 200 CB ARG A 13 -2.610 -2.915 1.181 1.00 0.00 C ATOM 201 CG ARG A 13 -3.386 -1.783 1.858 1.00 0.00 C ATOM 202 CD ARG A 13 -4.752 -1.605 1.217 1.00 0.00 C ATOM 203 NE ARG A 13 -5.553 -0.553 1.840 1.00 0.00 N ATOM 204 CZ ARG A 13 -6.843 -0.330 1.543 1.00 0.00 C ATOM 205 NH1 ARG A 13 -7.463 -1.107 0.651 1.00 0.00 N ATOM 206 NH2 ARG A 13 -7.501 0.660 2.126 1.00 0.00 N ATOM 0 H ARG A 13 -0.865 -4.103 -0.406 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.403 -2.677 -0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.134 -3.854 1.355 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.632 -3.003 1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.503 -2.001 2.920 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.821 -0.854 1.784 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.622 -1.374 0.160 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.297 -2.547 1.273 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.108 0.043 2.538 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.956 -1.867 0.198 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.443 -0.940 0.423 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.028 1.257 2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.481 0.825 1.897 1.00 0.00 H new ATOM 220 N CYS A 14 -2.232 -0.635 -1.459 1.00 0.00 N ATOM 221 CA CYS A 14 -1.664 0.640 -1.789 1.00 0.00 C ATOM 222 C CYS A 14 -2.218 1.712 -0.879 1.00 0.00 C ATOM 223 O CYS A 14 -3.394 2.076 -0.948 1.00 0.00 O ATOM 224 CB CYS A 14 -1.878 0.978 -3.261 1.00 0.00 C ATOM 225 SG CYS A 14 -1.052 -0.178 -4.413 1.00 0.00 S ATOM 0 H CYS A 14 -3.108 -0.839 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.587 0.590 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.948 0.983 -3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.512 1.987 -3.449 1.00 0.00 H new ATOM 230 N THR A 15 -1.376 2.163 0.009 1.00 0.00 N ATOM 231 CA THR A 15 -1.714 3.179 0.954 1.00 0.00 C ATOM 232 C THR A 15 -1.365 4.528 0.345 1.00 0.00 C ATOM 233 O THR A 15 -0.186 4.834 0.119 1.00 0.00 O ATOM 234 CB THR A 15 -0.904 2.970 2.231 1.00 0.00 C ATOM 235 OG1 THR A 15 -0.989 1.578 2.611 1.00 0.00 O ATOM 236 CG2 THR A 15 -1.440 3.838 3.359 1.00 0.00 C ATOM 0 H THR A 15 -0.417 1.825 0.094 1.00 0.00 H new ATOM 0 HA THR A 15 -2.776 3.138 1.195 1.00 0.00 H new ATOM 0 HB THR A 15 0.133 3.251 2.046 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.471 1.430 3.430 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.847 3.672 4.259 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.378 4.888 3.072 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.480 3.577 3.556 1.00 0.00 H new ATOM 244 N VAL A 16 -2.359 5.295 0.052 1.00 0.00 N ATOM 245 CA VAL A 16 -2.169 6.554 -0.600 1.00 0.00 C ATOM 246 C VAL A 16 -2.162 7.678 0.422 1.00 0.00 C ATOM 247 O VAL A 16 -3.178 7.973 1.055 1.00 0.00 O ATOM 248 CB VAL A 16 -3.263 6.820 -1.674 1.00 0.00 C ATOM 249 CG1 VAL A 16 -2.986 8.109 -2.426 1.00 0.00 C ATOM 250 CG2 VAL A 16 -3.370 5.654 -2.646 1.00 0.00 C ATOM 0 H VAL A 16 -3.332 5.069 0.257 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.205 6.518 -1.108 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.216 6.923 -1.155 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.766 8.271 -3.170 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.975 8.944 -1.725 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.018 8.039 -2.923 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.142 5.867 -3.386 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.414 5.511 -3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.631 4.748 -2.100 1.00 0.00 H new ATOM 260 N ARG A 17 -1.011 8.263 0.600 1.00 0.00 N ATOM 261 CA ARG A 17 -0.834 9.400 1.461 1.00 0.00 C ATOM 262 C ARG A 17 -0.535 10.579 0.556 1.00 0.00 C ATOM 263 O ARG A 17 0.615 10.779 0.166 1.00 0.00 O ATOM 264 CB ARG A 17 0.349 9.208 2.422 1.00 0.00 C ATOM 265 CG ARG A 17 0.282 7.990 3.328 1.00 0.00 C ATOM 266 CD ARG A 17 -0.920 8.014 4.248 1.00 0.00 C ATOM 267 NE ARG A 17 -0.846 6.933 5.245 1.00 0.00 N ATOM 268 CZ ARG A 17 -1.893 6.365 5.856 1.00 0.00 C ATOM 269 NH1 ARG A 17 -3.137 6.716 5.527 1.00 0.00 N ATOM 270 NH2 ARG A 17 -1.690 5.430 6.782 1.00 0.00 N ATOM 0 H ARG A 17 -0.152 7.957 0.142 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.729 9.547 2.066 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.264 9.147 1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.431 10.097 3.047 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.249 7.088 2.716 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.192 7.936 3.926 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.975 8.977 4.755 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.833 7.910 3.662 1.00 0.00 H new ATOM 0 HE ARG A 17 0.082 6.588 5.491 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.294 7.421 4.806 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.931 6.280 5.996 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.740 5.149 7.023 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.485 4.995 7.250 1.00 0.00 H new HETATM 284 N DPR A 18 -1.553 11.335 0.152 1.00 0.00 N HETATM 285 CA DPR A 18 -1.379 12.430 -0.796 1.00 0.00 C HETATM 286 CB DPR A 18 -2.788 13.019 -0.937 1.00 0.00 C HETATM 287 CG DPR A 18 -3.708 11.956 -0.448 1.00 0.00 C HETATM 288 CD DPR A 18 -2.946 11.198 0.588 1.00 0.00 C HETATM 289 C DPR A 18 -0.870 11.898 -2.151 1.00 0.00 C HETATM 290 O DPR A 18 -1.528 11.073 -2.794 1.00 0.00 O HETATM 0 HG3 DPR A 18 -4.615 12.389 -0.026 1.00 0.00 H new HETATM 0 HG2 DPR A 18 -4.016 11.301 -1.263 1.00 0.00 H new HETATM 0 HD3 DPR A 18 -3.253 10.153 0.629 1.00 0.00 H new HETATM 0 HD2 DPR A 18 -3.098 11.614 1.584 1.00 0.00 H new HETATM 0 HB3 DPR A 18 -2.894 13.931 -0.350 1.00 0.00 H new HETATM 0 HB2 DPR A 18 -3.004 13.280 -1.973 1.00 0.00 H new HETATM 0 HA DPR A 18 -0.647 13.166 -0.464 1.00 0.00 H new TER 298 DPR A 18