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= 1.27 USER MOD Single : A 15 THR OG1 : rot -100:sc= 0.937 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 0.834 12.616 -1.500 1.00 0.00 N ATOM 2 CA PRO A 1 1.181 12.409 -2.886 1.00 0.00 C ATOM 3 C PRO A 1 1.963 11.095 -3.102 1.00 0.00 C ATOM 4 O PRO A 1 2.465 10.838 -4.201 1.00 0.00 O ATOM 5 CB PRO A 1 2.068 13.614 -3.181 1.00 0.00 C ATOM 6 CG PRO A 1 2.779 13.886 -1.891 1.00 0.00 C ATOM 7 CD PRO A 1 1.884 13.371 -0.780 1.00 0.00 C ATOM 0 HA PRO A 1 0.307 12.324 -3.532 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.773 13.400 -3.984 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.477 14.474 -3.496 1.00 0.00 H new ATOM 0 HG2 PRO A 1 3.747 13.386 -1.870 1.00 0.00 H new ATOM 0 HG3 PRO A 1 2.969 14.953 -1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 1 2.432 12.733 -0.087 1.00 0.00 H new ATOM 0 HD3 PRO A 1 1.461 14.188 -0.195 1.00 0.00 H new ATOM 15 N VAL A 2 2.058 10.254 -2.078 1.00 0.00 N ATOM 16 CA VAL A 2 2.845 9.034 -2.197 1.00 0.00 C ATOM 17 C VAL A 2 1.952 7.790 -2.182 1.00 0.00 C ATOM 18 O VAL A 2 1.099 7.636 -1.311 1.00 0.00 O ATOM 19 CB VAL A 2 3.913 8.932 -1.070 1.00 0.00 C ATOM 20 CG1 VAL A 2 4.806 7.711 -1.267 1.00 0.00 C ATOM 21 CG2 VAL A 2 4.751 10.197 -1.013 1.00 0.00 C ATOM 0 H VAL A 2 1.609 10.391 -1.173 1.00 0.00 H new ATOM 0 HA VAL A 2 3.359 9.081 -3.157 1.00 0.00 H new ATOM 0 HB VAL A 2 3.389 8.818 -0.121 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.543 7.666 -0.465 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.196 6.808 -1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.318 7.786 -2.226 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.492 10.107 -0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.257 10.341 -1.967 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.106 11.052 -0.812 1.00 0.00 H new ATOM 31 N THR A 3 2.136 6.931 -3.155 1.00 0.00 N ATOM 32 CA THR A 3 1.396 5.701 -3.240 1.00 0.00 C ATOM 33 C THR A 3 2.185 4.592 -2.534 1.00 0.00 C ATOM 34 O THR A 3 3.309 4.264 -2.941 1.00 0.00 O ATOM 35 CB THR A 3 1.196 5.316 -4.720 1.00 0.00 C ATOM 36 OG1 THR A 3 0.694 6.454 -5.439 1.00 0.00 O ATOM 37 CG2 THR A 3 0.210 4.162 -4.851 1.00 0.00 C ATOM 0 H THR A 3 2.806 7.068 -3.912 1.00 0.00 H new ATOM 0 HA THR A 3 0.424 5.828 -2.764 1.00 0.00 H new ATOM 0 HB THR A 3 2.155 5.002 -5.133 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.567 6.216 -6.381 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.085 3.908 -5.904 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.591 3.295 -4.311 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.752 4.456 -4.432 1.00 0.00 H new ATOM 45 N TRP A 4 1.641 4.053 -1.474 1.00 0.00 N ATOM 46 CA TRP A 4 2.310 2.996 -0.760 1.00 0.00 C ATOM 47 C TRP A 4 1.695 1.667 -1.095 1.00 0.00 C ATOM 48 O TRP A 4 0.525 1.422 -0.788 1.00 0.00 O ATOM 49 CB TRP A 4 2.277 3.230 0.750 1.00 0.00 C ATOM 50 CG TRP A 4 3.092 4.402 1.198 1.00 0.00 C ATOM 51 CD1 TRP A 4 2.685 5.694 1.305 1.00 0.00 C ATOM 52 CD2 TRP A 4 4.466 4.382 1.597 1.00 0.00 C ATOM 53 NE1 TRP A 4 3.716 6.475 1.772 1.00 0.00 N ATOM 54 CE2 TRP A 4 4.820 5.692 1.945 1.00 0.00 C ATOM 55 CE3 TRP A 4 5.422 3.380 1.693 1.00 0.00 C ATOM 56 CZ2 TRP A 4 6.098 6.025 2.386 1.00 0.00 C ATOM 57 CZ3 TRP A 4 6.691 3.710 2.126 1.00 0.00 C ATOM 58 CH2 TRP A 4 7.017 5.023 2.468 1.00 0.00 C ATOM 0 H TRP A 4 0.738 4.328 -1.086 1.00 0.00 H new ATOM 0 HA TRP A 4 3.354 2.993 -1.074 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.243 3.377 1.063 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.638 2.334 1.255 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.697 6.055 1.059 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.664 7.476 1.959 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.178 2.360 1.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.351 7.040 2.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 7.444 2.939 2.201 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.018 5.249 2.804 1.00 0.00 H new ATOM 69 N CYS A 5 2.454 0.840 -1.761 1.00 0.00 N ATOM 70 CA CYS A 5 2.019 -0.487 -2.099 1.00 0.00 C ATOM 71 C CYS A 5 2.741 -1.484 -1.232 1.00 0.00 C ATOM 72 O CYS A 5 3.968 -1.638 -1.315 1.00 0.00 O ATOM 73 CB CYS A 5 2.245 -0.795 -3.580 1.00 0.00 C ATOM 74 SG CYS A 5 1.325 0.280 -4.724 1.00 0.00 S ATOM 0 H CYS A 5 3.394 1.068 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 5 0.946 -0.556 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.310 -0.709 -3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.964 -1.831 -3.770 1.00 0.00 H new ATOM 79 N VAL A 6 2.009 -2.097 -0.357 1.00 0.00 N ATOM 80 CA VAL A 6 2.550 -3.086 0.531 1.00 0.00 C ATOM 81 C VAL A 6 1.889 -4.410 0.232 1.00 0.00 C ATOM 82 O VAL A 6 0.652 -4.494 0.166 1.00 0.00 O ATOM 83 CB VAL A 6 2.326 -2.703 2.028 1.00 0.00 C ATOM 84 CG1 VAL A 6 2.927 -3.745 2.966 1.00 0.00 C ATOM 85 CG2 VAL A 6 2.914 -1.328 2.325 1.00 0.00 C ATOM 0 H VAL A 6 1.011 -1.927 -0.235 1.00 0.00 H new ATOM 0 HA VAL A 6 3.626 -3.151 0.372 1.00 0.00 H new ATOM 0 HB VAL A 6 1.250 -2.672 2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.753 -3.447 4.000 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.459 -4.712 2.783 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.999 -3.821 2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.747 -1.080 3.373 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.985 -1.338 2.120 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.431 -0.582 1.694 1.00 0.00 H new ATOM 95 N ARG A 7 2.682 -5.422 -0.005 1.00 0.00 N ATOM 96 CA ARG A 7 2.137 -6.726 -0.257 1.00 0.00 C ATOM 97 C ARG A 7 1.884 -7.445 1.062 1.00 0.00 C ATOM 98 O ARG A 7 2.807 -7.906 1.742 1.00 0.00 O ATOM 99 CB ARG A 7 2.996 -7.566 -1.233 1.00 0.00 C ATOM 100 CG ARG A 7 4.420 -7.819 -0.782 1.00 0.00 C ATOM 101 CD ARG A 7 5.145 -8.764 -1.711 1.00 0.00 C ATOM 102 NE ARG A 7 6.468 -9.088 -1.186 1.00 0.00 N ATOM 103 CZ ARG A 7 7.180 -10.181 -1.478 1.00 0.00 C ATOM 104 NH1 ARG A 7 6.716 -11.087 -2.343 1.00 0.00 N ATOM 105 NH2 ARG A 7 8.349 -10.366 -0.884 1.00 0.00 N ATOM 0 H ARG A 7 3.700 -5.368 -0.028 1.00 0.00 H new ATOM 0 HA ARG A 7 1.183 -6.594 -0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.505 -8.526 -1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.022 -7.060 -2.198 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.959 -6.873 -0.733 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.413 -8.234 0.226 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.564 -9.678 -1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.241 -8.310 -2.698 1.00 0.00 H new ATOM 0 HE ARG A 7 6.887 -8.421 -0.538 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.809 -10.949 -2.789 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.269 -11.917 -2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.695 -9.679 -0.214 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.904 -11.195 -1.097 1.00 0.00 H new ATOM 119 N ILE A 8 0.647 -7.475 1.444 1.00 0.00 N ATOM 120 CA ILE A 8 0.230 -8.118 2.652 1.00 0.00 C ATOM 121 C ILE A 8 -0.304 -9.483 2.254 1.00 0.00 C ATOM 122 O ILE A 8 -1.409 -9.577 1.716 1.00 0.00 O ATOM 123 CB ILE A 8 -0.888 -7.304 3.359 1.00 0.00 C ATOM 124 CG1 ILE A 8 -0.432 -5.851 3.584 1.00 0.00 C ATOM 125 CG2 ILE A 8 -1.255 -7.957 4.685 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.497 -4.947 4.170 1.00 0.00 C ATOM 0 H ILE A 8 -0.115 -7.047 0.918 1.00 0.00 H new ATOM 0 HA ILE A 8 1.064 -8.198 3.349 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.771 -7.294 2.719 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.432 -5.853 4.248 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.102 -5.435 2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.040 -7.377 5.171 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.612 -8.971 4.505 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.377 -7.991 5.329 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.093 -3.943 4.296 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.354 -4.911 3.498 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.812 -5.336 5.139 1.00 0.00 H new HETATM 138 N DPR A 9 0.470 -10.550 2.467 1.00 0.00 N HETATM 139 CA DPR A 9 0.112 -11.878 1.985 1.00 0.00 C HETATM 140 CB DPR A 9 1.344 -12.718 2.311 1.00 0.00 C HETATM 141 CG DPR A 9 1.973 -12.021 3.456 1.00 0.00 C HETATM 142 CD DPR A 9 1.736 -10.561 3.223 1.00 0.00 C HETATM 143 C DPR A 9 -0.128 -11.849 0.464 1.00 0.00 C HETATM 144 O DPR A 9 0.730 -11.385 -0.307 1.00 0.00 O HETATM 0 HG3 DPR A 9 1.533 -12.343 4.400 1.00 0.00 H new HETATM 0 HG2 DPR A 9 3.039 -12.241 3.510 1.00 0.00 H new HETATM 0 HD3 DPR A 9 2.548 -10.105 2.657 1.00 0.00 H new HETATM 0 HD2 DPR A 9 1.652 -10.011 4.160 1.00 0.00 H new HETATM 0 HB3 DPR A 9 1.070 -13.741 2.570 1.00 0.00 H new HETATM 0 HB2 DPR A 9 2.022 -12.776 1.460 1.00 0.00 H new HETATM 0 HA DPR A 9 -0.802 -12.265 2.437 1.00 0.00 H new ATOM 152 N PRO A 10 -1.303 -12.280 0.016 1.00 0.00 N ATOM 153 CA PRO A 10 -1.648 -12.269 -1.391 1.00 0.00 C ATOM 154 C PRO A 10 -2.319 -10.955 -1.810 1.00 0.00 C ATOM 155 O PRO A 10 -2.683 -10.774 -2.965 1.00 0.00 O ATOM 156 CB PRO A 10 -2.636 -13.423 -1.494 1.00 0.00 C ATOM 157 CG PRO A 10 -3.342 -13.439 -0.175 1.00 0.00 C ATOM 158 CD PRO A 10 -2.391 -12.846 0.841 1.00 0.00 C ATOM 0 HA PRO A 10 -0.776 -12.363 -2.039 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.336 -13.272 -2.316 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -2.124 -14.367 -1.680 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.264 -12.860 -0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -3.618 -14.456 0.103 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.877 -12.079 1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.018 -13.604 1.530 1.00 0.00 H new ATOM 166 N THR A 11 -2.472 -10.045 -0.876 1.00 0.00 N ATOM 167 CA THR A 11 -3.146 -8.811 -1.151 1.00 0.00 C ATOM 168 C THR A 11 -2.179 -7.642 -1.196 1.00 0.00 C ATOM 169 O THR A 11 -1.597 -7.253 -0.182 1.00 0.00 O ATOM 170 CB THR A 11 -4.296 -8.535 -0.136 1.00 0.00 C ATOM 171 OG1 THR A 11 -3.818 -8.605 1.220 1.00 0.00 O ATOM 172 CG2 THR A 11 -5.418 -9.534 -0.313 1.00 0.00 C ATOM 0 H THR A 11 -2.135 -10.143 0.082 1.00 0.00 H new ATOM 0 HA THR A 11 -3.595 -8.915 -2.139 1.00 0.00 H new ATOM 0 HB THR A 11 -4.668 -7.530 -0.333 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.843 -8.708 1.218 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.210 -9.323 0.406 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.816 -9.458 -1.325 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.037 -10.542 -0.147 1.00 0.00 H new ATOM 180 N VAL A 12 -1.971 -7.114 -2.364 1.00 0.00 N ATOM 181 CA VAL A 12 -1.154 -5.953 -2.506 1.00 0.00 C ATOM 182 C VAL A 12 -2.039 -4.758 -2.264 1.00 0.00 C ATOM 183 O VAL A 12 -3.060 -4.585 -2.937 1.00 0.00 O ATOM 184 CB VAL A 12 -0.495 -5.858 -3.904 1.00 0.00 C ATOM 185 CG1 VAL A 12 0.419 -4.641 -3.988 1.00 0.00 C ATOM 186 CG2 VAL A 12 0.284 -7.129 -4.216 1.00 0.00 C ATOM 0 H VAL A 12 -2.360 -7.473 -3.236 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.334 -5.999 -1.789 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.286 -5.746 -4.646 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.872 -4.594 -4.978 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.163 -3.736 -3.811 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.203 -4.722 -3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.740 -7.043 -5.202 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.063 -7.271 -3.467 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.393 -7.983 -4.202 1.00 0.00 H new ATOM 196 N ARG A 13 -1.712 -3.999 -1.273 1.00 0.00 N ATOM 197 CA ARG A 13 -2.492 -2.857 -0.926 1.00 0.00 C ATOM 198 C ARG A 13 -1.762 -1.591 -1.318 1.00 0.00 C ATOM 199 O ARG A 13 -0.707 -1.283 -0.767 1.00 0.00 O ATOM 200 CB ARG A 13 -2.812 -2.858 0.572 1.00 0.00 C ATOM 201 CG ARG A 13 -3.644 -1.673 0.998 1.00 0.00 C ATOM 202 CD ARG A 13 -3.944 -1.670 2.481 1.00 0.00 C ATOM 203 NE ARG A 13 -4.679 -0.457 2.847 1.00 0.00 N ATOM 204 CZ ARG A 13 -5.326 -0.245 3.989 1.00 0.00 C ATOM 205 NH1 ARG A 13 -5.320 -1.159 4.947 1.00 0.00 N ATOM 206 NH2 ARG A 13 -5.978 0.891 4.165 1.00 0.00 N ATOM 0 H ARG A 13 -0.896 -4.152 -0.680 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.434 -2.897 -1.472 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.342 -3.777 0.824 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.880 -2.862 1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.120 -0.754 0.736 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.582 -1.675 0.442 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.530 -2.551 2.743 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.014 -1.725 3.047 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.696 0.297 2.160 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.816 -2.035 4.813 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.819 -0.987 5.819 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.982 1.596 3.428 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.477 1.063 5.038 1.00 0.00 H new ATOM 220 N CYS A 14 -2.297 -0.905 -2.288 1.00 0.00 N ATOM 221 CA CYS A 14 -1.770 0.357 -2.738 1.00 0.00 C ATOM 222 C CYS A 14 -2.636 1.489 -2.223 1.00 0.00 C ATOM 223 O CYS A 14 -3.645 1.858 -2.830 1.00 0.00 O ATOM 224 CB CYS A 14 -1.660 0.418 -4.268 1.00 0.00 C ATOM 225 SG CYS A 14 -0.426 -0.712 -4.997 1.00 0.00 S ATOM 0 H CYS A 14 -3.126 -1.210 -2.798 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.762 0.462 -2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.636 0.192 -4.697 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.413 1.439 -4.559 1.00 0.00 H new ATOM 230 N THR A 15 -2.276 1.999 -1.086 1.00 0.00 N ATOM 231 CA THR A 15 -2.998 3.069 -0.472 1.00 0.00 C ATOM 232 C THR A 15 -2.141 4.326 -0.489 1.00 0.00 C ATOM 233 O THR A 15 -0.957 4.299 -0.101 1.00 0.00 O ATOM 234 CB THR A 15 -3.398 2.685 0.970 1.00 0.00 C ATOM 235 OG1 THR A 15 -4.175 1.473 0.924 1.00 0.00 O ATOM 236 CG2 THR A 15 -4.225 3.784 1.635 1.00 0.00 C ATOM 0 H THR A 15 -1.466 1.681 -0.554 1.00 0.00 H new ATOM 0 HA THR A 15 -3.914 3.262 -1.030 1.00 0.00 H new ATOM 0 HB THR A 15 -2.490 2.545 1.556 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.128 1.692 0.995 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.488 3.479 2.648 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.643 4.705 1.673 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.135 3.954 1.059 1.00 0.00 H new ATOM 244 N VAL A 16 -2.700 5.399 -0.981 1.00 0.00 N ATOM 245 CA VAL A 16 -1.977 6.635 -1.072 1.00 0.00 C ATOM 246 C VAL A 16 -1.974 7.390 0.253 1.00 0.00 C ATOM 247 O VAL A 16 -2.958 7.380 1.009 1.00 0.00 O ATOM 248 CB VAL A 16 -2.486 7.549 -2.222 1.00 0.00 C ATOM 249 CG1 VAL A 16 -2.382 6.831 -3.559 1.00 0.00 C ATOM 250 CG2 VAL A 16 -3.914 8.029 -1.978 1.00 0.00 C ATOM 0 H VAL A 16 -3.659 5.440 -1.326 1.00 0.00 H new ATOM 0 HA VAL A 16 -0.949 6.360 -1.311 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.847 8.432 -2.246 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.743 7.486 -4.353 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.342 6.568 -3.751 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.987 5.925 -3.533 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.231 8.665 -2.805 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.580 7.169 -1.906 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.953 8.597 -1.048 1.00 0.00 H new ATOM 260 N ARG A 17 -0.857 7.973 0.540 1.00 0.00 N ATOM 261 CA ARG A 17 -0.657 8.806 1.689 1.00 0.00 C ATOM 262 C ARG A 17 -0.118 10.111 1.161 1.00 0.00 C ATOM 263 O ARG A 17 1.056 10.180 0.731 1.00 0.00 O ATOM 264 CB ARG A 17 0.331 8.164 2.671 1.00 0.00 C ATOM 265 CG ARG A 17 -0.178 6.880 3.322 1.00 0.00 C ATOM 266 CD ARG A 17 0.914 6.189 4.129 1.00 0.00 C ATOM 267 NE ARG A 17 1.462 7.034 5.193 1.00 0.00 N ATOM 268 CZ ARG A 17 2.712 6.959 5.664 1.00 0.00 C ATOM 269 NH1 ARG A 17 3.612 6.183 5.062 1.00 0.00 N ATOM 270 NH2 ARG A 17 3.068 7.699 6.712 1.00 0.00 N ATOM 0 H ARG A 17 -0.023 7.881 -0.040 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.586 8.950 2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.260 7.947 2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.569 8.885 3.453 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.021 7.111 3.973 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.546 6.202 2.552 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.511 5.277 4.569 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.720 5.891 3.458 1.00 0.00 H new ATOM 0 HE ARG A 17 0.844 7.732 5.606 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.349 5.642 4.238 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.564 6.129 5.425 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.389 8.320 7.152 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.020 7.645 7.075 1.00 0.00 H new HETATM 284 N DPR A 18 -0.961 11.135 1.084 1.00 0.00 N HETATM 285 CA DPR A 18 -0.572 12.400 0.502 1.00 0.00 C HETATM 286 CB DPR A 18 -1.784 13.309 0.744 1.00 0.00 C HETATM 287 CG DPR A 18 -2.934 12.383 0.923 1.00 0.00 C HETATM 288 CD DPR A 18 -2.372 11.133 1.531 1.00 0.00 C HETATM 289 C DPR A 18 -0.319 12.199 -0.996 1.00 0.00 C HETATM 290 O DPR A 18 -1.151 11.615 -1.703 1.00 0.00 O HETATM 0 HG3 DPR A 18 -3.692 12.824 1.570 1.00 0.00 H new HETATM 0 HG2 DPR A 18 -3.415 12.170 -0.032 1.00 0.00 H new HETATM 0 HD3 DPR A 18 -2.901 10.245 1.185 1.00 0.00 H new HETATM 0 HD2 DPR A 18 -2.449 11.146 2.618 1.00 0.00 H new HETATM 0 HB3 DPR A 18 -1.639 13.933 1.626 1.00 0.00 H new HETATM 0 HB2 DPR A 18 -1.947 13.981 -0.098 1.00 0.00 H new HETATM 0 HA DPR A 18 0.339 12.821 0.927 1.00 0.00 H new TER 298 DPR A 18