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 3:sc= 0.646 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.127 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 0.201 12.612 -1.892 1.00 0.00 N ATOM 2 CA PRO A 1 0.465 12.378 -3.291 1.00 0.00 C ATOM 3 C PRO A 1 1.380 11.157 -3.524 1.00 0.00 C ATOM 4 O PRO A 1 1.822 10.907 -4.652 1.00 0.00 O ATOM 5 CB PRO A 1 1.180 13.661 -3.698 1.00 0.00 C ATOM 6 CG PRO A 1 1.952 14.068 -2.478 1.00 0.00 C ATOM 7 CD PRO A 1 1.234 13.479 -1.283 1.00 0.00 C ATOM 0 HA PRO A 1 -0.439 12.159 -3.859 1.00 0.00 H new ATOM 0 HB2 PRO A 1 1.842 13.493 -4.548 1.00 0.00 H new ATOM 0 HB3 PRO A 1 0.470 14.434 -3.994 1.00 0.00 H new ATOM 0 HG2 PRO A 1 2.977 13.702 -2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 1 2.005 15.154 -2.399 1.00 0.00 H new ATOM 0 HD2 PRO A 1 1.913 12.909 -0.648 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.790 14.255 -0.659 1.00 0.00 H new ATOM 15 N VAL A 2 1.671 10.395 -2.477 1.00 0.00 N ATOM 16 CA VAL A 2 2.596 9.274 -2.605 1.00 0.00 C ATOM 17 C VAL A 2 1.877 7.943 -2.406 1.00 0.00 C ATOM 18 O VAL A 2 1.148 7.757 -1.434 1.00 0.00 O ATOM 19 CB VAL A 2 3.776 9.383 -1.601 1.00 0.00 C ATOM 20 CG1 VAL A 2 4.800 8.284 -1.834 1.00 0.00 C ATOM 21 CG2 VAL A 2 4.437 10.753 -1.666 1.00 0.00 C ATOM 0 H VAL A 2 1.287 10.529 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 2 3.000 9.314 -3.617 1.00 0.00 H new ATOM 0 HB VAL A 2 3.363 9.256 -0.600 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.614 8.387 -1.116 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.325 7.311 -1.707 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.197 8.365 -2.846 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.258 10.795 -0.951 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.822 10.924 -2.671 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.704 11.522 -1.423 1.00 0.00 H new ATOM 31 N THR A 3 2.083 7.031 -3.321 1.00 0.00 N ATOM 32 CA THR A 3 1.475 5.734 -3.253 1.00 0.00 C ATOM 33 C THR A 3 2.471 4.695 -2.713 1.00 0.00 C ATOM 34 O THR A 3 3.493 4.413 -3.339 1.00 0.00 O ATOM 35 CB THR A 3 0.977 5.303 -4.644 1.00 0.00 C ATOM 36 OG1 THR A 3 0.083 6.305 -5.157 1.00 0.00 O ATOM 37 CG2 THR A 3 0.243 3.971 -4.565 1.00 0.00 C ATOM 0 H THR A 3 2.680 7.171 -4.136 1.00 0.00 H new ATOM 0 HA THR A 3 0.626 5.792 -2.572 1.00 0.00 H new ATOM 0 HB THR A 3 1.837 5.190 -5.304 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.236 6.036 -6.044 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.100 3.685 -5.559 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.918 3.206 -4.180 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.614 4.067 -3.899 1.00 0.00 H new ATOM 45 N TRP A 4 2.175 4.160 -1.558 1.00 0.00 N ATOM 46 CA TRP A 4 2.986 3.136 -0.931 1.00 0.00 C ATOM 47 C TRP A 4 2.281 1.805 -1.105 1.00 0.00 C ATOM 48 O TRP A 4 1.170 1.641 -0.632 1.00 0.00 O ATOM 49 CB TRP A 4 3.129 3.431 0.570 1.00 0.00 C ATOM 50 CG TRP A 4 3.773 4.745 0.886 1.00 0.00 C ATOM 51 CD1 TRP A 4 3.182 5.977 0.902 1.00 0.00 C ATOM 52 CD2 TRP A 4 5.131 4.952 1.251 1.00 0.00 C ATOM 53 NE1 TRP A 4 4.103 6.935 1.253 1.00 0.00 N ATOM 54 CE2 TRP A 4 5.306 6.328 1.470 1.00 0.00 C ATOM 55 CE3 TRP A 4 6.219 4.101 1.410 1.00 0.00 C ATOM 56 CZ2 TRP A 4 6.524 6.868 1.837 1.00 0.00 C ATOM 57 CZ3 TRP A 4 7.431 4.636 1.778 1.00 0.00 C ATOM 58 CH2 TRP A 4 7.576 6.008 1.988 1.00 0.00 C ATOM 0 H TRP A 4 1.353 4.423 -1.014 1.00 0.00 H new ATOM 0 HA TRP A 4 3.976 3.114 -1.387 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.140 3.406 1.028 1.00 0.00 H new ATOM 0 HB3 TRP A 4 3.714 2.634 1.030 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.144 6.170 0.673 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.918 7.935 1.337 1.00 0.00 H new ATOM 0 HE3 TRP A 4 6.114 3.038 1.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.640 7.929 1.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.283 3.985 1.906 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.541 6.399 2.276 1.00 0.00 H new ATOM 69 N CYS A 5 2.873 0.880 -1.797 1.00 0.00 N ATOM 70 CA CYS A 5 2.211 -0.395 -2.004 1.00 0.00 C ATOM 71 C CYS A 5 2.798 -1.478 -1.110 1.00 0.00 C ATOM 72 O CYS A 5 3.947 -1.896 -1.279 1.00 0.00 O ATOM 73 CB CYS A 5 2.206 -0.797 -3.484 1.00 0.00 C ATOM 74 SG CYS A 5 1.366 0.418 -4.582 1.00 0.00 S ATOM 0 H CYS A 5 3.795 0.969 -2.225 1.00 0.00 H new ATOM 0 HA CYS A 5 1.168 -0.277 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.235 -0.925 -3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.715 -1.765 -3.586 1.00 0.00 H new ATOM 79 N VAL A 6 2.007 -1.913 -0.153 1.00 0.00 N ATOM 80 CA VAL A 6 2.415 -2.910 0.813 1.00 0.00 C ATOM 81 C VAL A 6 1.785 -4.263 0.474 1.00 0.00 C ATOM 82 O VAL A 6 0.602 -4.344 0.118 1.00 0.00 O ATOM 83 CB VAL A 6 2.051 -2.473 2.281 1.00 0.00 C ATOM 84 CG1 VAL A 6 0.552 -2.244 2.467 1.00 0.00 C ATOM 85 CG2 VAL A 6 2.578 -3.467 3.310 1.00 0.00 C ATOM 0 H VAL A 6 1.052 -1.580 -0.022 1.00 0.00 H new ATOM 0 HA VAL A 6 3.499 -3.007 0.762 1.00 0.00 H new ATOM 0 HB VAL A 6 2.547 -1.517 2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.355 -1.945 3.496 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.217 -1.458 1.790 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.013 -3.166 2.248 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.307 -3.132 4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.141 -4.448 3.125 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.663 -3.532 3.230 1.00 0.00 H new ATOM 95 N ARG A 7 2.571 -5.305 0.532 1.00 0.00 N ATOM 96 CA ARG A 7 2.075 -6.621 0.243 1.00 0.00 C ATOM 97 C ARG A 7 1.560 -7.284 1.507 1.00 0.00 C ATOM 98 O ARG A 7 2.285 -7.426 2.496 1.00 0.00 O ATOM 99 CB ARG A 7 3.134 -7.495 -0.463 1.00 0.00 C ATOM 100 CG ARG A 7 4.427 -7.697 0.314 1.00 0.00 C ATOM 101 CD ARG A 7 5.386 -8.578 -0.445 1.00 0.00 C ATOM 102 NE ARG A 7 6.641 -8.785 0.284 1.00 0.00 N ATOM 103 CZ ARG A 7 7.608 -9.630 -0.087 1.00 0.00 C ATOM 104 NH1 ARG A 7 7.438 -10.416 -1.146 1.00 0.00 N ATOM 105 NH2 ARG A 7 8.728 -9.705 0.616 1.00 0.00 N ATOM 0 H ARG A 7 3.560 -5.266 0.778 1.00 0.00 H new ATOM 0 HA ARG A 7 1.242 -6.517 -0.452 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.697 -8.472 -0.670 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.373 -7.042 -1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.893 -6.731 0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.206 -8.145 1.283 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.916 -9.542 -0.638 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.601 -8.128 -1.415 1.00 0.00 H new ATOM 0 HE ARG A 7 6.787 -8.245 1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.568 -10.375 -1.677 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.177 -11.060 -1.427 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.853 -9.118 1.441 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.466 -10.350 0.333 1.00 0.00 H new ATOM 119 N ILE A 8 0.313 -7.641 1.483 1.00 0.00 N ATOM 120 CA ILE A 8 -0.325 -8.309 2.583 1.00 0.00 C ATOM 121 C ILE A 8 -0.770 -9.683 2.086 1.00 0.00 C ATOM 122 O ILE A 8 -1.836 -9.807 1.450 1.00 0.00 O ATOM 123 CB ILE A 8 -1.568 -7.515 3.079 1.00 0.00 C ATOM 124 CG1 ILE A 8 -1.185 -6.061 3.408 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.180 -8.198 4.305 1.00 0.00 C ATOM 126 CD1 ILE A 8 -2.362 -5.173 3.758 1.00 0.00 C ATOM 0 H ILE A 8 -0.303 -7.475 0.687 1.00 0.00 H new ATOM 0 HA ILE A 8 0.372 -8.391 3.417 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.311 -7.502 2.281 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.484 -6.062 4.243 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.662 -5.632 2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.049 -7.632 4.641 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.486 -9.211 4.042 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.441 -8.239 5.105 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.006 -4.166 3.976 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.055 -5.139 2.917 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.873 -5.575 4.633 1.00 0.00 H new HETATM 138 N DPR A 9 0.055 -10.721 2.298 1.00 0.00 N HETATM 139 CA DPR A 9 -0.228 -12.073 1.812 1.00 0.00 C HETATM 140 CB DPR A 9 1.021 -12.882 2.213 1.00 0.00 C HETATM 141 CG DPR A 9 2.063 -11.867 2.513 1.00 0.00 C HETATM 142 CD DPR A 9 1.331 -10.668 3.028 1.00 0.00 C HETATM 143 C DPR A 9 -0.395 -12.088 0.286 1.00 0.00 C HETATM 144 O DPR A 9 0.513 -11.685 -0.453 1.00 0.00 O HETATM 0 HG3 DPR A 9 2.770 -12.241 3.253 1.00 0.00 H new HETATM 0 HG2 DPR A 9 2.637 -11.620 1.620 1.00 0.00 H new HETATM 0 HD3 DPR A 9 1.874 -9.745 2.825 1.00 0.00 H new HETATM 0 HD2 DPR A 9 1.181 -10.719 4.106 1.00 0.00 H new HETATM 0 HB3 DPR A 9 0.821 -13.510 3.081 1.00 0.00 H new HETATM 0 HB2 DPR A 9 1.337 -13.544 1.407 1.00 0.00 H new HETATM 0 HA DPR A 9 -1.152 -12.474 2.227 1.00 0.00 H new ATOM 152 N PRO A 10 -1.568 -12.496 -0.204 1.00 0.00 N ATOM 153 CA PRO A 10 -1.826 -12.573 -1.632 1.00 0.00 C ATOM 154 C PRO A 10 -2.281 -11.233 -2.223 1.00 0.00 C ATOM 155 O PRO A 10 -2.357 -11.075 -3.444 1.00 0.00 O ATOM 156 CB PRO A 10 -2.950 -13.605 -1.716 1.00 0.00 C ATOM 157 CG PRO A 10 -3.719 -13.442 -0.443 1.00 0.00 C ATOM 158 CD PRO A 10 -2.737 -12.947 0.595 1.00 0.00 C ATOM 0 HA PRO A 10 -0.933 -12.836 -2.199 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.583 -13.429 -2.585 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -2.552 -14.615 -1.811 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.536 -12.733 -0.572 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -4.164 -14.388 -0.135 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.156 -12.132 1.185 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.462 -13.737 1.294 1.00 0.00 H new ATOM 166 N THR A 11 -2.537 -10.268 -1.372 1.00 0.00 N ATOM 167 CA THR A 11 -3.078 -9.004 -1.806 1.00 0.00 C ATOM 168 C THR A 11 -2.098 -7.866 -1.579 1.00 0.00 C ATOM 169 O THR A 11 -1.531 -7.741 -0.503 1.00 0.00 O ATOM 170 CB THR A 11 -4.399 -8.713 -1.064 1.00 0.00 C ATOM 171 OG1 THR A 11 -4.194 -8.852 0.364 1.00 0.00 O ATOM 172 CG2 THR A 11 -5.494 -9.671 -1.514 1.00 0.00 C ATOM 0 H THR A 11 -2.377 -10.336 -0.367 1.00 0.00 H new ATOM 0 HA THR A 11 -3.267 -9.074 -2.877 1.00 0.00 H new ATOM 0 HB THR A 11 -4.710 -7.694 -1.297 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.251 -9.053 0.541 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.416 -9.447 -0.978 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.660 -9.556 -2.585 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.190 -10.696 -1.302 1.00 0.00 H new ATOM 180 N VAL A 12 -1.877 -7.061 -2.579 1.00 0.00 N ATOM 181 CA VAL A 12 -1.018 -5.918 -2.423 1.00 0.00 C ATOM 182 C VAL A 12 -1.893 -4.680 -2.317 1.00 0.00 C ATOM 183 O VAL A 12 -2.711 -4.406 -3.205 1.00 0.00 O ATOM 184 CB VAL A 12 0.000 -5.776 -3.591 1.00 0.00 C ATOM 185 CG1 VAL A 12 0.951 -4.609 -3.344 1.00 0.00 C ATOM 186 CG2 VAL A 12 0.788 -7.068 -3.783 1.00 0.00 C ATOM 0 H VAL A 12 -2.278 -7.173 -3.510 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.424 -6.045 -1.518 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.563 -5.575 -4.503 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.653 -4.530 -4.174 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.379 -3.685 -3.263 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.501 -4.778 -2.418 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.493 -6.945 -4.605 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.333 -7.301 -2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.101 -7.882 -4.013 1.00 0.00 H new ATOM 196 N ARG A 13 -1.755 -3.970 -1.234 1.00 0.00 N ATOM 197 CA ARG A 13 -2.561 -2.804 -0.956 1.00 0.00 C ATOM 198 C ARG A 13 -1.750 -1.546 -1.170 1.00 0.00 C ATOM 199 O ARG A 13 -0.693 -1.369 -0.568 1.00 0.00 O ATOM 200 CB ARG A 13 -3.103 -2.857 0.489 1.00 0.00 C ATOM 201 CG ARG A 13 -3.887 -1.613 0.933 1.00 0.00 C ATOM 202 CD ARG A 13 -5.126 -1.372 0.080 1.00 0.00 C ATOM 203 NE ARG A 13 -5.820 -0.129 0.463 1.00 0.00 N ATOM 204 CZ ARG A 13 -6.898 0.378 -0.161 1.00 0.00 C ATOM 205 NH1 ARG A 13 -7.450 -0.269 -1.187 1.00 0.00 N ATOM 206 NH2 ARG A 13 -7.418 1.525 0.250 1.00 0.00 N ATOM 0 H ARG A 13 -1.072 -4.183 -0.507 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.408 -2.793 -1.642 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.749 -3.730 0.587 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.265 -3.002 1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.184 -1.727 1.976 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.237 -0.739 0.880 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.840 -1.320 -0.970 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.808 -2.216 0.183 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.454 0.387 1.263 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.055 -1.155 -1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.268 0.121 -1.656 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.001 2.021 1.038 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.236 1.912 -0.221 1.00 0.00 H new ATOM 220 N CYS A 14 -2.222 -0.697 -2.023 1.00 0.00 N ATOM 221 CA CYS A 14 -1.569 0.550 -2.252 1.00 0.00 C ATOM 222 C CYS A 14 -2.185 1.634 -1.399 1.00 0.00 C ATOM 223 O CYS A 14 -3.294 2.100 -1.648 1.00 0.00 O ATOM 224 CB CYS A 14 -1.547 0.908 -3.732 1.00 0.00 C ATOM 225 SG CYS A 14 -0.558 -0.259 -4.744 1.00 0.00 S ATOM 0 H CYS A 14 -3.065 -0.846 -2.577 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.526 0.454 -1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.569 0.929 -4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.143 1.913 -3.850 1.00 0.00 H new ATOM 230 N THR A 15 -1.479 1.986 -0.364 1.00 0.00 N ATOM 231 CA THR A 15 -1.897 2.985 0.551 1.00 0.00 C ATOM 232 C THR A 15 -1.382 4.330 0.070 1.00 0.00 C ATOM 233 O THR A 15 -0.160 4.577 0.044 1.00 0.00 O ATOM 234 CB THR A 15 -1.365 2.663 1.977 1.00 0.00 C ATOM 235 OG1 THR A 15 0.062 2.479 1.942 1.00 0.00 O ATOM 236 CG2 THR A 15 -2.003 1.393 2.497 1.00 0.00 C ATOM 0 H THR A 15 -0.576 1.571 -0.135 1.00 0.00 H new ATOM 0 HA THR A 15 -2.985 3.014 0.602 1.00 0.00 H new ATOM 0 HB THR A 15 -1.615 3.497 2.633 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.388 2.278 2.844 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.623 1.178 3.496 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.085 1.520 2.540 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.761 0.565 1.830 1.00 0.00 H new ATOM 244 N VAL A 16 -2.282 5.156 -0.384 1.00 0.00 N ATOM 245 CA VAL A 16 -1.920 6.457 -0.877 1.00 0.00 C ATOM 246 C VAL A 16 -1.871 7.429 0.282 1.00 0.00 C ATOM 247 O VAL A 16 -2.876 7.666 0.966 1.00 0.00 O ATOM 248 CB VAL A 16 -2.903 6.968 -1.972 1.00 0.00 C ATOM 249 CG1 VAL A 16 -2.444 8.308 -2.537 1.00 0.00 C ATOM 250 CG2 VAL A 16 -3.046 5.944 -3.090 1.00 0.00 C ATOM 0 H VAL A 16 -3.280 4.950 -0.423 1.00 0.00 H new ATOM 0 HA VAL A 16 -0.939 6.382 -1.345 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.878 7.110 -1.505 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.148 8.642 -3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.401 9.045 -1.735 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.455 8.196 -2.981 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.737 6.322 -3.843 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.073 5.766 -3.547 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.431 5.010 -2.681 1.00 0.00 H new ATOM 260 N ARG A 17 -0.711 7.933 0.536 1.00 0.00 N ATOM 261 CA ARG A 17 -0.482 8.877 1.585 1.00 0.00 C ATOM 262 C ARG A 17 -0.178 10.206 0.937 1.00 0.00 C ATOM 263 O ARG A 17 0.931 10.408 0.398 1.00 0.00 O ATOM 264 CB ARG A 17 0.681 8.421 2.464 1.00 0.00 C ATOM 265 CG ARG A 17 0.442 7.087 3.140 1.00 0.00 C ATOM 266 CD ARG A 17 1.638 6.651 3.950 1.00 0.00 C ATOM 267 NE ARG A 17 1.392 5.368 4.607 1.00 0.00 N ATOM 268 CZ ARG A 17 2.332 4.523 5.043 1.00 0.00 C ATOM 269 NH1 ARG A 17 3.625 4.796 4.865 1.00 0.00 N ATOM 270 NH2 ARG A 17 1.969 3.407 5.660 1.00 0.00 N ATOM 0 H ARG A 17 0.129 7.696 0.008 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.359 8.963 2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.582 8.354 1.854 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.868 9.177 3.226 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.431 7.159 3.789 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.218 6.332 2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.510 6.569 3.301 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.869 7.408 4.699 1.00 0.00 H new ATOM 0 HE ARG A 17 0.419 5.094 4.745 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.904 5.656 4.393 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.335 4.145 5.201 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.980 3.199 5.798 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.679 2.756 5.996 1.00 0.00 H new HETATM 284 N DPR A 18 -1.159 11.112 0.912 1.00 0.00 N HETATM 285 CA DPR A 18 -1.018 12.382 0.226 1.00 0.00 C HETATM 286 CB DPR A 18 -2.326 13.126 0.538 1.00 0.00 C HETATM 287 CG DPR A 18 -3.292 12.070 0.941 1.00 0.00 C HETATM 288 CD DPR A 18 -2.482 10.970 1.552 1.00 0.00 C HETATM 289 C DPR A 18 -0.876 12.138 -1.283 1.00 0.00 C HETATM 290 O DPR A 18 -1.735 11.497 -1.905 1.00 0.00 O HETATM 0 HG3 DPR A 18 -4.019 12.460 1.654 1.00 0.00 H new HETATM 0 HG2 DPR A 18 -3.853 11.707 0.080 1.00 0.00 H new HETATM 0 HD3 DPR A 18 -2.920 9.992 1.353 1.00 0.00 H new HETATM 0 HD2 DPR A 18 -2.416 11.075 2.635 1.00 0.00 H new HETATM 0 HB3 DPR A 18 -2.183 13.854 1.337 1.00 0.00 H new HETATM 0 HB2 DPR A 18 -2.684 13.675 -0.333 1.00 0.00 H new HETATM 0 HA DPR A 18 -0.140 12.947 0.541 1.00 0.00 H new TER 298 DPR A 18