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 7:sc= 0.752 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 0.715 12.452 -2.234 1.00 0.00 N ATOM 2 CA PRO A 1 1.138 12.111 -3.572 1.00 0.00 C ATOM 3 C PRO A 1 1.917 10.784 -3.623 1.00 0.00 C ATOM 4 O PRO A 1 2.311 10.329 -4.695 1.00 0.00 O ATOM 5 CB PRO A 1 2.057 13.270 -3.909 1.00 0.00 C ATOM 6 CG PRO A 1 2.725 13.607 -2.612 1.00 0.00 C ATOM 7 CD PRO A 1 1.760 13.216 -1.516 1.00 0.00 C ATOM 0 HA PRO A 1 0.302 11.970 -4.257 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.786 12.991 -4.670 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.497 14.120 -4.300 1.00 0.00 H new ATOM 0 HG2 PRO A 1 3.667 13.068 -2.510 1.00 0.00 H new ATOM 0 HG3 PRO A 1 2.959 14.670 -2.561 1.00 0.00 H new ATOM 0 HD2 PRO A 1 2.246 12.611 -0.751 1.00 0.00 H new ATOM 0 HD3 PRO A 1 1.345 14.091 -1.015 1.00 0.00 H new ATOM 15 N VAL A 2 2.123 10.165 -2.473 1.00 0.00 N ATOM 16 CA VAL A 2 2.921 8.958 -2.407 1.00 0.00 C ATOM 17 C VAL A 2 2.025 7.763 -2.151 1.00 0.00 C ATOM 18 O VAL A 2 1.284 7.733 -1.180 1.00 0.00 O ATOM 19 CB VAL A 2 4.007 9.040 -1.299 1.00 0.00 C ATOM 20 CG1 VAL A 2 4.909 7.820 -1.342 1.00 0.00 C ATOM 21 CG2 VAL A 2 4.833 10.313 -1.433 1.00 0.00 C ATOM 0 H VAL A 2 1.749 10.479 -1.577 1.00 0.00 H new ATOM 0 HA VAL A 2 3.429 8.846 -3.365 1.00 0.00 H new ATOM 0 HB VAL A 2 3.499 9.064 -0.335 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.663 7.897 -0.558 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.313 6.921 -1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.400 7.765 -2.313 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.585 10.343 -0.645 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.326 10.326 -2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.180 11.181 -1.345 1.00 0.00 H new ATOM 31 N THR A 3 2.065 6.806 -3.024 1.00 0.00 N ATOM 32 CA THR A 3 1.252 5.635 -2.884 1.00 0.00 C ATOM 33 C THR A 3 2.101 4.477 -2.367 1.00 0.00 C ATOM 34 O THR A 3 2.988 3.988 -3.068 1.00 0.00 O ATOM 35 CB THR A 3 0.618 5.278 -4.237 1.00 0.00 C ATOM 36 OG1 THR A 3 0.033 6.470 -4.791 1.00 0.00 O ATOM 37 CG2 THR A 3 -0.470 4.224 -4.065 1.00 0.00 C ATOM 0 H THR A 3 2.660 6.812 -3.853 1.00 0.00 H new ATOM 0 HA THR A 3 0.455 5.830 -2.167 1.00 0.00 H new ATOM 0 HB THR A 3 1.386 4.877 -4.898 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.376 6.262 -5.657 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.904 3.987 -5.036 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.038 3.322 -3.631 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.247 4.608 -3.404 1.00 0.00 H new ATOM 45 N TRP A 4 1.858 4.071 -1.144 1.00 0.00 N ATOM 46 CA TRP A 4 2.599 2.987 -0.544 1.00 0.00 C ATOM 47 C TRP A 4 1.884 1.688 -0.805 1.00 0.00 C ATOM 48 O TRP A 4 0.721 1.533 -0.442 1.00 0.00 O ATOM 49 CB TRP A 4 2.751 3.177 0.964 1.00 0.00 C ATOM 50 CG TRP A 4 3.490 4.411 1.376 1.00 0.00 C ATOM 51 CD1 TRP A 4 2.986 5.461 2.078 1.00 0.00 C ATOM 52 CD2 TRP A 4 4.867 4.725 1.119 1.00 0.00 C ATOM 53 NE1 TRP A 4 3.964 6.399 2.295 1.00 0.00 N ATOM 54 CE2 TRP A 4 5.127 5.974 1.710 1.00 0.00 C ATOM 55 CE3 TRP A 4 5.904 4.068 0.453 1.00 0.00 C ATOM 56 CZ2 TRP A 4 6.381 6.576 1.653 1.00 0.00 C ATOM 57 CZ3 TRP A 4 7.145 4.671 0.395 1.00 0.00 C ATOM 58 CH2 TRP A 4 7.372 5.910 0.993 1.00 0.00 C ATOM 0 H TRP A 4 1.145 4.480 -0.539 1.00 0.00 H new ATOM 0 HA TRP A 4 3.594 2.973 -0.990 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.758 3.199 1.414 1.00 0.00 H new ATOM 0 HB3 TRP A 4 3.267 2.309 1.374 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.964 5.545 2.416 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.844 7.272 2.809 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.738 3.106 -0.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.563 7.535 2.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 7.953 4.175 -0.122 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.355 6.353 0.932 1.00 0.00 H new ATOM 69 N CYS A 5 2.548 0.780 -1.438 1.00 0.00 N ATOM 70 CA CYS A 5 1.976 -0.500 -1.738 1.00 0.00 C ATOM 71 C CYS A 5 2.643 -1.598 -0.919 1.00 0.00 C ATOM 72 O CYS A 5 3.749 -2.051 -1.231 1.00 0.00 O ATOM 73 CB CYS A 5 2.051 -0.789 -3.238 1.00 0.00 C ATOM 74 SG CYS A 5 1.101 0.385 -4.276 1.00 0.00 S ATOM 0 H CYS A 5 3.507 0.900 -1.765 1.00 0.00 H new ATOM 0 HA CYS A 5 0.922 -0.480 -1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.096 -0.769 -3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.683 -1.799 -3.421 1.00 0.00 H new ATOM 79 N VAL A 6 1.977 -1.998 0.137 1.00 0.00 N ATOM 80 CA VAL A 6 2.473 -3.027 1.027 1.00 0.00 C ATOM 81 C VAL A 6 1.798 -4.367 0.691 1.00 0.00 C ATOM 82 O VAL A 6 0.571 -4.455 0.597 1.00 0.00 O ATOM 83 CB VAL A 6 2.258 -2.627 2.534 1.00 0.00 C ATOM 84 CG1 VAL A 6 0.794 -2.338 2.858 1.00 0.00 C ATOM 85 CG2 VAL A 6 2.819 -3.683 3.475 1.00 0.00 C ATOM 0 H VAL A 6 1.070 -1.618 0.407 1.00 0.00 H new ATOM 0 HA VAL A 6 3.548 -3.136 0.881 1.00 0.00 H new ATOM 0 HB VAL A 6 2.811 -1.701 2.689 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.701 -2.067 3.910 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.440 -1.514 2.238 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.195 -3.226 2.658 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.654 -3.375 4.507 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.317 -4.634 3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.888 -3.798 3.297 1.00 0.00 H new ATOM 95 N ARG A 7 2.588 -5.383 0.463 1.00 0.00 N ATOM 96 CA ARG A 7 2.057 -6.673 0.075 1.00 0.00 C ATOM 97 C ARG A 7 1.792 -7.544 1.282 1.00 0.00 C ATOM 98 O ARG A 7 2.713 -7.922 2.001 1.00 0.00 O ATOM 99 CB ARG A 7 3.001 -7.401 -0.884 1.00 0.00 C ATOM 100 CG ARG A 7 2.442 -8.725 -1.401 1.00 0.00 C ATOM 101 CD ARG A 7 3.464 -9.486 -2.229 1.00 0.00 C ATOM 102 NE ARG A 7 3.913 -8.735 -3.405 1.00 0.00 N ATOM 103 CZ ARG A 7 4.975 -9.053 -4.160 1.00 0.00 C ATOM 104 NH1 ARG A 7 5.711 -10.125 -3.871 1.00 0.00 N ATOM 105 NH2 ARG A 7 5.292 -8.299 -5.206 1.00 0.00 N ATOM 0 H ARG A 7 3.605 -5.347 0.538 1.00 0.00 H new ATOM 0 HA ARG A 7 1.114 -6.485 -0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.217 -6.751 -1.732 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.948 -7.589 -0.377 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.127 -9.340 -0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.555 -8.534 -2.005 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.325 -9.725 -1.605 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.031 -10.433 -2.551 1.00 0.00 H new ATOM 0 HE ARG A 7 3.377 -7.908 -3.669 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.468 -10.710 -3.071 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.517 -10.361 -4.449 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.728 -7.480 -5.434 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.099 -8.539 -5.782 1.00 0.00 H new ATOM 119 N ILE A 8 0.545 -7.843 1.506 1.00 0.00 N ATOM 120 CA ILE A 8 0.147 -8.748 2.544 1.00 0.00 C ATOM 121 C ILE A 8 -0.346 -10.020 1.864 1.00 0.00 C ATOM 122 O ILE A 8 -1.479 -10.056 1.339 1.00 0.00 O ATOM 123 CB ILE A 8 -0.972 -8.149 3.447 1.00 0.00 C ATOM 124 CG1 ILE A 8 -0.475 -6.848 4.106 1.00 0.00 C ATOM 125 CG2 ILE A 8 -1.406 -9.161 4.511 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.491 -6.169 5.000 1.00 0.00 C ATOM 0 H ILE A 8 -0.232 -7.461 0.967 1.00 0.00 H new ATOM 0 HA ILE A 8 0.995 -8.949 3.199 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.838 -7.919 2.826 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.416 -7.071 4.693 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.175 -6.151 3.324 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.188 -8.724 5.132 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.788 -10.059 4.025 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.551 -9.422 5.135 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.057 -5.262 5.421 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.374 -5.911 4.416 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.774 -6.844 5.807 1.00 0.00 H new HETATM 138 N DPR A 9 0.517 -11.049 1.784 1.00 0.00 N HETATM 139 CA DPR A 9 0.196 -12.299 1.103 1.00 0.00 C HETATM 140 CB DPR A 9 1.469 -13.143 1.252 1.00 0.00 C HETATM 141 CG DPR A 9 2.545 -12.174 1.605 1.00 0.00 C HETATM 142 CD DPR A 9 1.875 -11.076 2.363 1.00 0.00 C HETATM 143 C DPR A 9 -0.110 -12.063 -0.382 1.00 0.00 C HETATM 144 O DPR A 9 0.728 -11.537 -1.127 1.00 0.00 O HETATM 0 HG3 DPR A 9 3.317 -12.651 2.209 1.00 0.00 H new HETATM 0 HG2 DPR A 9 3.033 -11.789 0.710 1.00 0.00 H new HETATM 0 HD3 DPR A 9 2.388 -10.124 2.231 1.00 0.00 H new HETATM 0 HD2 DPR A 9 1.853 -11.280 3.433 1.00 0.00 H new HETATM 0 HB3 DPR A 9 1.351 -13.899 2.028 1.00 0.00 H new HETATM 0 HB2 DPR A 9 1.702 -13.670 0.327 1.00 0.00 H new HETATM 0 HA DPR A 9 -0.688 -12.778 1.523 1.00 0.00 H new ATOM 152 N PRO A 10 -1.311 -12.427 -0.828 1.00 0.00 N ATOM 153 CA PRO A 10 -1.728 -12.234 -2.210 1.00 0.00 C ATOM 154 C PRO A 10 -2.297 -10.829 -2.463 1.00 0.00 C ATOM 155 O PRO A 10 -2.561 -10.450 -3.602 1.00 0.00 O ATOM 156 CB PRO A 10 -2.819 -13.291 -2.382 1.00 0.00 C ATOM 157 CG PRO A 10 -3.442 -13.417 -1.030 1.00 0.00 C ATOM 158 CD PRO A 10 -2.362 -13.102 -0.024 1.00 0.00 C ATOM 0 HA PRO A 10 -0.897 -12.328 -2.910 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.552 -12.986 -3.129 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -2.401 -14.241 -2.715 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.281 -12.729 -0.925 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -3.833 -14.423 -0.876 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.733 -12.456 0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.982 -14.007 0.451 1.00 0.00 H new ATOM 166 N THR A 11 -2.463 -10.053 -1.417 1.00 0.00 N ATOM 167 CA THR A 11 -3.069 -8.757 -1.562 1.00 0.00 C ATOM 168 C THR A 11 -2.112 -7.627 -1.259 1.00 0.00 C ATOM 169 O THR A 11 -1.619 -7.500 -0.138 1.00 0.00 O ATOM 170 CB THR A 11 -4.314 -8.624 -0.673 1.00 0.00 C ATOM 171 OG1 THR A 11 -4.004 -9.050 0.675 1.00 0.00 O ATOM 172 CG2 THR A 11 -5.469 -9.441 -1.225 1.00 0.00 C ATOM 0 H THR A 11 -2.188 -10.297 -0.465 1.00 0.00 H new ATOM 0 HA THR A 11 -3.359 -8.677 -2.610 1.00 0.00 H new ATOM 0 HB THR A 11 -4.615 -7.577 -0.660 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.042 -9.219 0.751 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.337 -9.328 -0.576 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.717 -9.090 -2.227 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.183 -10.492 -1.269 1.00 0.00 H new ATOM 180 N VAL A 12 -1.835 -6.832 -2.238 1.00 0.00 N ATOM 181 CA VAL A 12 -1.045 -5.670 -2.029 1.00 0.00 C ATOM 182 C VAL A 12 -1.979 -4.504 -1.747 1.00 0.00 C ATOM 183 O VAL A 12 -2.988 -4.321 -2.430 1.00 0.00 O ATOM 184 CB VAL A 12 -0.065 -5.380 -3.212 1.00 0.00 C ATOM 185 CG1 VAL A 12 -0.793 -5.188 -4.527 1.00 0.00 C ATOM 186 CG2 VAL A 12 0.825 -4.188 -2.914 1.00 0.00 C ATOM 0 H VAL A 12 -2.148 -6.970 -3.199 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.394 -5.831 -1.169 1.00 0.00 H new ATOM 0 HB VAL A 12 0.567 -6.262 -3.316 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.070 -4.989 -5.318 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.354 -6.091 -4.767 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.480 -4.346 -4.443 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.494 -4.014 -3.757 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.208 -3.304 -2.752 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.414 -4.388 -2.019 1.00 0.00 H new ATOM 196 N ARG A 13 -1.696 -3.783 -0.705 1.00 0.00 N ATOM 197 CA ARG A 13 -2.515 -2.677 -0.308 1.00 0.00 C ATOM 198 C ARG A 13 -1.812 -1.395 -0.668 1.00 0.00 C ATOM 199 O ARG A 13 -0.752 -1.082 -0.114 1.00 0.00 O ATOM 200 CB ARG A 13 -2.797 -2.715 1.199 1.00 0.00 C ATOM 201 CG ARG A 13 -3.366 -4.036 1.697 1.00 0.00 C ATOM 202 CD ARG A 13 -3.773 -3.954 3.156 1.00 0.00 C ATOM 203 NE ARG A 13 -4.908 -3.052 3.351 1.00 0.00 N ATOM 204 CZ ARG A 13 -5.391 -2.644 4.522 1.00 0.00 C ATOM 205 NH1 ARG A 13 -4.728 -2.885 5.650 1.00 0.00 N ATOM 206 NH2 ARG A 13 -6.516 -1.949 4.550 1.00 0.00 N ATOM 0 H ARG A 13 -0.888 -3.945 -0.104 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.470 -2.738 -0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.871 -2.506 1.735 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.496 -1.916 1.446 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.230 -4.312 1.093 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.624 -4.824 1.569 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.032 -4.949 3.518 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.927 -3.609 3.751 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.372 -2.704 2.512 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.840 -3.387 5.623 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.107 -2.568 6.542 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.003 -1.732 3.680 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.897 -1.630 5.441 1.00 0.00 H new ATOM 220 N CYS A 14 -2.351 -0.699 -1.621 1.00 0.00 N ATOM 221 CA CYS A 14 -1.810 0.555 -2.047 1.00 0.00 C ATOM 222 C CYS A 14 -2.534 1.688 -1.372 1.00 0.00 C ATOM 223 O CYS A 14 -3.644 2.061 -1.753 1.00 0.00 O ATOM 224 CB CYS A 14 -1.842 0.694 -3.567 1.00 0.00 C ATOM 225 SG CYS A 14 -0.741 -0.473 -4.441 1.00 0.00 S ATOM 0 H CYS A 14 -3.187 -0.988 -2.130 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.762 0.594 -1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.864 0.543 -3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.561 1.713 -3.835 1.00 0.00 H new ATOM 230 N THR A 15 -1.930 2.194 -0.352 1.00 0.00 N ATOM 231 CA THR A 15 -2.483 3.259 0.400 1.00 0.00 C ATOM 232 C THR A 15 -1.890 4.563 -0.112 1.00 0.00 C ATOM 233 O THR A 15 -0.667 4.765 -0.053 1.00 0.00 O ATOM 234 CB THR A 15 -2.123 3.090 1.879 1.00 0.00 C ATOM 235 OG1 THR A 15 -2.362 1.722 2.295 1.00 0.00 O ATOM 236 CG2 THR A 15 -2.963 4.016 2.724 1.00 0.00 C ATOM 0 H THR A 15 -1.023 1.871 -0.014 1.00 0.00 H new ATOM 0 HA THR A 15 -3.568 3.265 0.295 1.00 0.00 H new ATOM 0 HB THR A 15 -1.068 3.332 2.010 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.128 1.622 3.241 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.700 3.889 3.774 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.779 5.048 2.426 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.018 3.781 2.583 1.00 0.00 H new ATOM 244 N VAL A 16 -2.714 5.419 -0.646 1.00 0.00 N ATOM 245 CA VAL A 16 -2.226 6.668 -1.144 1.00 0.00 C ATOM 246 C VAL A 16 -2.149 7.693 -0.016 1.00 0.00 C ATOM 247 O VAL A 16 -3.149 8.052 0.605 1.00 0.00 O ATOM 248 CB VAL A 16 -3.023 7.197 -2.388 1.00 0.00 C ATOM 249 CG1 VAL A 16 -4.486 7.492 -2.082 1.00 0.00 C ATOM 250 CG2 VAL A 16 -2.335 8.408 -3.003 1.00 0.00 C ATOM 0 H VAL A 16 -3.719 5.275 -0.746 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.216 6.497 -1.517 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.022 6.389 -3.119 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.980 7.854 -2.983 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.977 6.581 -1.740 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.549 8.252 -1.304 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.908 8.754 -3.863 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.273 9.206 -2.263 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.331 8.132 -3.324 1.00 0.00 H new ATOM 260 N ARG A 17 -0.951 8.093 0.292 1.00 0.00 N ATOM 261 CA ARG A 17 -0.706 9.071 1.309 1.00 0.00 C ATOM 262 C ARG A 17 -0.230 10.338 0.626 1.00 0.00 C ATOM 263 O ARG A 17 0.950 10.440 0.228 1.00 0.00 O ATOM 264 CB ARG A 17 0.341 8.569 2.318 1.00 0.00 C ATOM 265 CG ARG A 17 -0.047 7.288 3.059 1.00 0.00 C ATOM 266 CD ARG A 17 -1.351 7.457 3.823 1.00 0.00 C ATOM 267 NE ARG A 17 -1.285 8.557 4.794 1.00 0.00 N ATOM 268 CZ ARG A 17 -2.309 9.362 5.112 1.00 0.00 C ATOM 269 NH1 ARG A 17 -3.501 9.185 4.559 1.00 0.00 N ATOM 270 NH2 ARG A 17 -2.136 10.327 5.991 1.00 0.00 N ATOM 0 H ARG A 17 -0.106 7.745 -0.162 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.621 9.264 1.870 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.280 8.398 1.791 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.525 9.355 3.051 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.146 6.470 2.346 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.748 7.012 3.752 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.161 7.644 3.119 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.589 6.529 4.343 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.393 8.721 5.261 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.644 8.432 3.886 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.275 9.802 4.806 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.224 10.461 6.428 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.914 10.941 6.234 1.00 0.00 H new HETATM 284 N DPR A 18 -1.130 11.308 0.431 1.00 0.00 N HETATM 285 CA DPR A 18 -0.816 12.511 -0.318 1.00 0.00 C HETATM 286 CB DPR A 18 -2.111 13.336 -0.272 1.00 0.00 C HETATM 287 CG DPR A 18 -2.926 12.741 0.820 1.00 0.00 C HETATM 288 CD DPR A 18 -2.520 11.309 0.927 1.00 0.00 C HETATM 289 C DPR A 18 -0.485 12.139 -1.769 1.00 0.00 C HETATM 290 O DPR A 18 -1.308 11.526 -2.467 1.00 0.00 O HETATM 0 HG3 DPR A 18 -2.753 13.264 1.761 1.00 0.00 H new HETATM 0 HG2 DPR A 18 -3.990 12.826 0.599 1.00 0.00 H new HETATM 0 HD3 DPR A 18 -3.161 10.664 0.326 1.00 0.00 H new HETATM 0 HD2 DPR A 18 -2.580 10.950 1.955 1.00 0.00 H new HETATM 0 HB3 DPR A 18 -1.899 14.387 -0.075 1.00 0.00 H new HETATM 0 HB2 DPR A 18 -2.639 13.290 -1.225 1.00 0.00 H new HETATM 0 HA DPR A 18 0.039 13.052 0.087 1.00 0.00 H new TER 298 DPR A 18