USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 142 hydrogens (20 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 4 DBU H2 : A 4 DBU N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 4 DBU H : A 4 DBU N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 7 DAL HB2 : A 7 DAL CB : A 12 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DAL H2 : A 7 DAL N : A 6 PRO C :(H bumps) USER MOD NoAdj-H: A 7 DAL H : A 7 DAL N : A 6 PRO C :(H bumps) USER MOD NoAdj-H: A 10 DBB HB3 : A 10 DBB CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DBB H1 : A 10 DBB N : A 9 MET C :(H bumps) USER MOD NoAdj-H: A 16 DBU H2 : A 16 DBU N : A 15 LEU C :(H bumps) USER MOD NoAdj-H: A 16 DBU H : A 16 DBU N : A 15 LEU C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -153:sc= 0.0011 (180deg=0) USER MOD Single : A 9 MET CE :methyl -153:sc= -0.105 (180deg=-0.671) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.336 7.229 12.366 1.00 0.00 N ATOM 2 CA ALA A 1 9.780 6.797 11.011 1.00 0.00 C ATOM 3 C ALA A 1 9.229 5.405 10.718 1.00 0.00 C ATOM 4 O ALA A 1 8.045 5.140 10.926 1.00 0.00 O ATOM 5 CB ALA A 1 11.309 6.776 10.961 1.00 0.00 C ATOM 0 H1 ALA A 1 9.293 8.267 12.403 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.394 6.836 12.564 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.011 6.885 13.079 1.00 0.00 H new ATOM 0 HA ALA A 1 9.407 7.494 10.261 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.636 6.460 9.970 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.694 7.774 11.169 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.688 6.078 11.708 1.00 0.00 H new ATOM 13 N GLY A 2 10.093 4.519 10.232 1.00 0.00 N ATOM 14 CA GLY A 2 9.678 3.159 9.913 1.00 0.00 C ATOM 15 C GLY A 2 9.292 3.042 8.444 1.00 0.00 C ATOM 16 O GLY A 2 8.920 1.967 7.973 1.00 0.00 O ATOM 0 H GLY A 2 11.077 4.717 10.052 1.00 0.00 H new ATOM 0 HA2 GLY A 2 10.488 2.465 10.137 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.832 2.876 10.540 1.00 0.00 H new ATOM 20 N GLY A 3 9.384 4.154 7.723 1.00 0.00 N ATOM 21 CA GLY A 3 9.044 4.163 6.306 1.00 0.00 C ATOM 22 C GLY A 3 9.865 5.204 5.554 1.00 0.00 C ATOM 23 O GLY A 3 9.656 6.406 5.712 1.00 0.00 O ATOM 0 H GLY A 3 9.689 5.054 8.093 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.223 3.176 5.879 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.982 4.375 6.185 1.00 0.00 H new HETATM 27 N DBU A 4 10.800 4.733 4.736 1.00 0.00 N HETATM 28 CA DBU A 4 11.619 5.605 3.990 1.00 0.00 C HETATM 29 CB DBU A 4 11.461 6.034 2.667 1.00 0.00 C HETATM 30 CG DBU A 4 10.330 5.618 1.759 1.00 0.00 C HETATM 31 C DBU A 4 12.786 6.077 4.822 1.00 0.00 C HETATM 32 O DBU A 4 13.122 7.260 4.833 1.00 0.00 O HETATM 0 HG3 DBU A 4 10.343 4.535 1.634 1.00 0.00 H new HETATM 0 HG2 DBU A 4 9.380 5.921 2.199 1.00 0.00 H new HETATM 0 HG1 DBU A 4 10.449 6.097 0.787 1.00 0.00 H new HETATM 0 HB DBU A 4 12.208 6.717 2.264 1.00 0.00 H new ATOM 38 N ILE A 5 13.413 5.140 5.527 1.00 0.00 N ATOM 39 CA ILE A 5 14.558 5.468 6.371 1.00 0.00 C ATOM 40 C ILE A 5 15.288 4.199 6.810 1.00 0.00 C ATOM 41 O ILE A 5 16.503 4.087 6.644 1.00 0.00 O ATOM 42 CB ILE A 5 14.090 6.268 7.600 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.258 7.766 7.323 1.00 0.00 C ATOM 44 CG2 ILE A 5 14.922 5.885 8.830 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.147 8.550 8.634 1.00 0.00 C ATOM 0 H ILE A 5 13.150 4.154 5.531 1.00 0.00 H new ATOM 0 HA ILE A 5 15.253 6.077 5.793 1.00 0.00 H new ATOM 0 HB ILE A 5 13.042 6.040 7.794 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.226 7.953 6.857 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.496 8.103 6.621 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.581 6.458 9.693 1.00 0.00 H new ATOM 0 HG22 ILE A 5 14.804 4.820 9.032 1.00 0.00 H new ATOM 0 HG23 ILE A 5 15.973 6.104 8.641 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.267 9.614 8.433 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.169 8.373 9.082 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.926 8.221 9.322 1.00 0.00 H new ATOM 57 N PRO A 6 14.579 3.249 7.361 1.00 0.00 N ATOM 58 CA PRO A 6 15.183 1.967 7.829 1.00 0.00 C ATOM 59 C PRO A 6 16.008 1.305 6.732 1.00 0.00 C ATOM 60 O PRO A 6 17.053 0.713 6.998 1.00 0.00 O ATOM 61 CB PRO A 6 13.971 1.107 8.199 1.00 0.00 C ATOM 62 CG PRO A 6 12.886 2.081 8.510 1.00 0.00 C ATOM 63 CD PRO A 6 13.129 3.289 7.608 1.00 0.00 C ATOM 0 HA PRO A 6 15.871 2.111 8.662 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.688 0.450 7.377 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.187 0.470 9.056 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.905 1.645 8.321 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.910 2.369 9.561 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.562 3.217 6.680 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.830 4.218 8.093 1.00 0.00 H new HETATM 71 N DAL A 7 15.533 1.421 5.497 1.00 0.00 N HETATM 72 CA DAL A 7 16.239 0.841 4.362 1.00 0.00 C HETATM 73 CB DAL A 7 17.464 1.689 4.019 1.00 0.00 C HETATM 74 C DAL A 7 15.333 0.768 3.143 1.00 0.00 C HETATM 75 O DAL A 7 15.449 -0.143 2.323 1.00 0.00 O HETATM 0 HB3 DAL A 7 17.147 2.700 3.765 1.00 0.00 H new HETATM 0 HB1 DAL A 7 17.986 1.248 3.170 1.00 0.00 H new HETATM 0 HA DAL A 7 16.550 -0.167 4.637 1.00 0.00 H new ATOM 80 N LEU A 8 14.441 1.741 3.022 1.00 0.00 N ATOM 81 CA LEU A 8 13.535 1.780 1.888 1.00 0.00 C ATOM 82 C LEU A 8 14.098 2.706 0.819 1.00 0.00 C ATOM 83 O LEU A 8 13.903 2.486 -0.377 1.00 0.00 O ATOM 84 CB LEU A 8 12.157 2.270 2.338 1.00 0.00 C ATOM 85 CG LEU A 8 11.820 1.686 3.718 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.311 1.772 3.951 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.265 0.220 3.797 1.00 0.00 C ATOM 0 H LEU A 8 14.327 2.505 3.688 1.00 0.00 H new ATOM 0 HA LEU A 8 13.431 0.777 1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.145 3.359 2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.400 1.972 1.612 1.00 0.00 H new ATOM 0 HG LEU A 8 12.346 2.258 4.483 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.070 1.358 4.930 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.995 2.815 3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.791 1.205 3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.020 -0.182 4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.750 -0.358 3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.341 0.157 3.637 1.00 0.00 H new ATOM 99 N MET A 9 14.818 3.733 1.265 1.00 0.00 N ATOM 100 CA MET A 9 15.431 4.680 0.340 1.00 0.00 C ATOM 101 C MET A 9 16.533 3.985 -0.443 1.00 0.00 C ATOM 102 O MET A 9 16.670 4.176 -1.652 1.00 0.00 O ATOM 103 CB MET A 9 16.027 5.876 1.091 1.00 0.00 C ATOM 104 CG MET A 9 16.305 5.498 2.548 1.00 0.00 C ATOM 105 SD MET A 9 17.108 6.887 3.387 1.00 0.00 S ATOM 106 CE MET A 9 18.745 6.685 2.642 1.00 0.00 C ATOM 0 H MET A 9 14.990 3.929 2.251 1.00 0.00 H new ATOM 0 HA MET A 9 14.659 5.043 -0.338 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.950 6.195 0.608 1.00 0.00 H new ATOM 0 HB3 MET A 9 15.338 6.720 1.051 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.373 5.243 3.053 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.943 4.615 2.591 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.503 7.082 3.317 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.936 5.627 2.464 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.783 7.224 1.696 1.00 0.00 H new HETATM 116 N DBB A 10 17.313 3.170 0.260 1.00 0.00 N HETATM 117 CA DBB A 10 18.400 2.440 -0.374 1.00 0.00 C HETATM 118 C DBB A 10 19.683 2.549 0.450 1.00 0.00 C HETATM 119 O DBB A 10 19.950 3.581 1.066 1.00 0.00 O HETATM 120 CB DBB A 10 18.017 0.965 -0.551 1.00 0.00 C HETATM 121 CG DBB A 10 16.503 0.795 -0.375 1.00 0.00 C HETATM 0 HG3 DBB A 10 16.213 1.124 0.623 1.00 0.00 H new HETATM 0 HG2 DBB A 10 15.980 1.394 -1.121 1.00 0.00 H new HETATM 0 HG1 DBB A 10 16.238 -0.255 -0.502 1.00 0.00 H new HETATM 0 HB2 DBB A 10 18.548 0.352 0.178 1.00 0.00 H new HETATM 0 HA DBB A 10 18.580 2.883 -1.354 1.00 0.00 H new HETATM 0 H DBB A 10 17.474 3.662 1.139 1.00 0.00 H new ATOM 128 N GLY A 11 20.483 1.485 0.441 1.00 0.00 N ATOM 129 CA GLY A 11 21.746 1.481 1.176 1.00 0.00 C ATOM 130 C GLY A 11 21.709 0.541 2.381 1.00 0.00 C ATOM 131 O GLY A 11 22.748 0.047 2.818 1.00 0.00 O ATOM 0 H GLY A 11 20.282 0.621 -0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 11 22.553 1.180 0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.972 2.493 1.513 1.00 0.00 H new ATOM 135 N CYS A 12 20.519 0.299 2.921 1.00 0.00 N ATOM 136 CA CYS A 12 20.390 -0.582 4.079 1.00 0.00 C ATOM 137 C CYS A 12 20.583 -2.040 3.670 1.00 0.00 C ATOM 138 O CYS A 12 21.617 -2.407 3.112 1.00 0.00 O ATOM 139 CB CYS A 12 19.012 -0.404 4.717 1.00 0.00 C ATOM 140 SG CYS A 12 18.790 1.325 5.192 1.00 0.00 S ATOM 0 H CYS A 12 19.641 0.693 2.583 1.00 0.00 H new ATOM 0 HA CYS A 12 21.162 -0.317 4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.233 -0.703 4.016 1.00 0.00 H new ATOM 0 HB3 CYS A 12 18.918 -1.048 5.591 1.00 0.00 H new ATOM 145 N GLY A 13 19.576 -2.864 3.944 1.00 0.00 N ATOM 146 CA GLY A 13 19.634 -4.275 3.594 1.00 0.00 C ATOM 147 C GLY A 13 18.250 -4.783 3.271 1.00 0.00 C ATOM 148 O GLY A 13 17.785 -5.783 3.819 1.00 0.00 O ATOM 0 H GLY A 13 18.713 -2.578 4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.292 -4.419 2.737 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.057 -4.846 4.421 1.00 0.00 H new ATOM 152 N TRP A 14 17.600 -4.074 2.369 1.00 0.00 N ATOM 153 CA TRP A 14 16.265 -4.429 1.949 1.00 0.00 C ATOM 154 C TRP A 14 16.267 -5.765 1.241 1.00 0.00 C ATOM 155 O TRP A 14 17.307 -6.249 0.793 1.00 0.00 O ATOM 156 CB TRP A 14 15.717 -3.349 1.020 1.00 0.00 C ATOM 157 CG TRP A 14 14.404 -2.881 1.542 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.070 -2.833 2.848 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.251 -2.398 0.800 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.773 -2.360 2.958 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.227 -2.077 1.719 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.998 -2.213 -0.569 1.00 0.00 C ATOM 163 CZ2 TRP A 14 10.991 -1.587 1.292 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.758 -1.720 -1.003 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.756 -1.409 -0.074 1.00 0.00 C ATOM 0 H TRP A 14 17.980 -3.245 1.913 1.00 0.00 H new ATOM 0 HA TRP A 14 15.629 -4.507 2.831 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.416 -2.515 0.958 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.602 -3.744 0.011 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.708 -3.117 3.672 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.281 -2.236 3.843 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.763 -2.452 -1.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.223 -1.347 2.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.575 -1.580 -2.058 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.803 -1.032 -0.414 1.00 0.00 H new ATOM 176 N LEU A 15 15.088 -6.352 1.140 1.00 0.00 N ATOM 177 CA LEU A 15 14.939 -7.632 0.479 1.00 0.00 C ATOM 178 C LEU A 15 15.639 -7.621 -0.878 1.00 0.00 C ATOM 179 O LEU A 15 15.771 -8.661 -1.524 1.00 0.00 O ATOM 180 CB LEU A 15 13.452 -7.935 0.303 1.00 0.00 C ATOM 181 CG LEU A 15 12.959 -7.330 -1.013 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.481 -7.670 -1.213 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.129 -5.809 -0.961 1.00 0.00 C ATOM 0 H LEU A 15 14.221 -5.961 1.508 1.00 0.00 H new ATOM 0 HA LEU A 15 15.400 -8.407 1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.287 -9.012 0.304 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.885 -7.525 1.139 1.00 0.00 H new ATOM 0 HG LEU A 15 13.538 -7.738 -1.842 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.132 -7.238 -2.151 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.358 -8.753 -1.244 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.899 -7.262 -0.387 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.779 -5.372 -1.896 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.547 -5.406 -0.132 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.182 -5.565 -0.818 1.00 0.00 H new HETATM 195 N DBU A 16 16.090 -6.442 -1.304 1.00 0.00 N HETATM 196 CA DBU A 16 16.754 -6.311 -2.538 1.00 0.00 C HETATM 197 CB DBU A 16 16.213 -5.912 -3.763 1.00 0.00 C HETATM 198 CG DBU A 16 14.755 -5.551 -3.914 1.00 0.00 C HETATM 199 C DBU A 16 18.206 -6.678 -2.344 1.00 0.00 C HETATM 200 O DBU A 16 18.779 -6.391 -1.293 1.00 0.00 O HETATM 0 HG3 DBU A 16 14.138 -6.408 -3.644 1.00 0.00 H new HETATM 0 HG2 DBU A 16 14.518 -4.712 -3.259 1.00 0.00 H new HETATM 0 HG1 DBU A 16 14.555 -5.272 -4.948 1.00 0.00 H new HETATM 0 HB DBU A 16 16.863 -5.860 -4.636 1.00 0.00 H new ATOM 206 N GLY A 17 18.814 -7.309 -3.341 1.00 0.00 N ATOM 207 CA GLY A 17 20.215 -7.698 -3.233 1.00 0.00 C ATOM 208 C GLY A 17 21.102 -6.469 -3.073 1.00 0.00 C ATOM 209 O GLY A 17 22.023 -6.456 -2.256 1.00 0.00 O ATOM 0 H GLY A 17 18.366 -7.560 -4.223 1.00 0.00 H new ATOM 0 HA2 GLY A 17 20.349 -8.363 -2.380 1.00 0.00 H new ATOM 0 HA3 GLY A 17 20.513 -8.255 -4.121 1.00 0.00 H new ATOM 213 N LEU A 18 20.812 -5.437 -3.857 1.00 0.00 N ATOM 214 CA LEU A 18 21.581 -4.199 -3.798 1.00 0.00 C ATOM 215 C LEU A 18 20.666 -3.021 -3.478 1.00 0.00 C ATOM 216 O LEU A 18 21.001 -1.869 -3.754 1.00 0.00 O ATOM 217 CB LEU A 18 22.285 -3.957 -5.135 1.00 0.00 C ATOM 218 CG LEU A 18 23.600 -4.737 -5.169 1.00 0.00 C ATOM 219 CD1 LEU A 18 23.306 -6.237 -5.099 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.343 -4.426 -6.471 1.00 0.00 C ATOM 0 H LEU A 18 20.053 -5.432 -4.539 1.00 0.00 H new ATOM 0 HA LEU A 18 22.328 -4.290 -3.009 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.643 -4.271 -5.958 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.478 -2.893 -5.269 1.00 0.00 H new ATOM 0 HG LEU A 18 24.216 -4.447 -4.318 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.243 -6.793 -5.123 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.775 -6.461 -4.174 1.00 0.00 H new ATOM 0 HD13 LEU A 18 22.690 -6.527 -5.950 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.281 -4.981 -6.496 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.726 -4.717 -7.321 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.553 -3.358 -6.524 1.00 0.00 H new ATOM 232 N CYS A 19 19.502 -3.320 -2.908 1.00 0.00 N ATOM 233 CA CYS A 19 18.535 -2.282 -2.570 1.00 0.00 C ATOM 234 C CYS A 19 17.928 -1.696 -3.841 1.00 0.00 C ATOM 235 O CYS A 19 18.584 -1.632 -4.880 1.00 0.00 O ATOM 236 CB CYS A 19 19.209 -1.170 -1.759 1.00 0.00 C ATOM 237 SG CYS A 19 18.493 0.430 -2.214 1.00 0.00 S ATOM 0 H CYS A 19 19.207 -4.267 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 19 17.743 -2.729 -1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.074 -1.350 -0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.282 -1.167 -1.948 1.00 0.00 H new ATOM 242 N VAL A 20 16.673 -1.269 -3.752 1.00 0.00 N ATOM 243 CA VAL A 20 15.991 -0.691 -4.903 1.00 0.00 C ATOM 244 C VAL A 20 15.483 0.710 -4.578 1.00 0.00 C ATOM 245 O VAL A 20 14.862 0.929 -3.538 1.00 0.00 O ATOM 246 CB VAL A 20 14.818 -1.582 -5.315 1.00 0.00 C ATOM 247 CG1 VAL A 20 13.947 -0.843 -6.333 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.356 -2.870 -5.942 1.00 0.00 C ATOM 0 H VAL A 20 16.111 -1.312 -2.902 1.00 0.00 H new ATOM 0 HA VAL A 20 16.701 -0.623 -5.727 1.00 0.00 H new ATOM 0 HB VAL A 20 14.220 -1.826 -4.437 1.00 0.00 H new ATOM 0 HG11 VAL A 20 13.111 -1.478 -6.626 1.00 0.00 H new ATOM 0 HG12 VAL A 20 13.565 0.075 -5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.543 -0.599 -7.212 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.522 -3.507 -6.237 1.00 0.00 H new ATOM 0 HG22 VAL A 20 15.954 -2.625 -6.820 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.976 -3.396 -5.216 1.00 0.00 H new ATOM 258 N ARG A 21 15.754 1.654 -5.474 1.00 0.00 N ATOM 259 CA ARG A 21 15.322 3.034 -5.275 1.00 0.00 C ATOM 260 C ARG A 21 16.137 3.982 -6.149 1.00 0.00 C ATOM 261 O ARG A 21 15.542 4.654 -6.975 1.00 0.00 O ATOM 262 CB ARG A 21 15.482 3.429 -3.806 1.00 0.00 C ATOM 263 CG ARG A 21 14.110 3.456 -3.129 1.00 0.00 C ATOM 264 CD ARG A 21 13.279 4.605 -3.703 1.00 0.00 C ATOM 265 NE ARG A 21 12.006 4.707 -2.999 1.00 0.00 N ATOM 266 CZ ARG A 21 11.067 5.562 -3.395 1.00 0.00 C ATOM 267 NH1 ARG A 21 11.278 6.328 -4.430 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 9.936 5.635 -2.748 1.00 0.00 N ATOM 269 OXT ARG A 21 17.345 4.023 -5.978 1.00 0.00 O ATOM 0 H ARG A 21 16.268 1.491 -6.340 1.00 0.00 H new ATOM 0 HA ARG A 21 14.272 3.108 -5.557 1.00 0.00 H new ATOM 0 HB2 ARG A 21 16.136 2.720 -3.298 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.955 4.408 -3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.596 2.508 -3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 21 14.227 3.580 -2.052 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.829 5.542 -3.612 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.103 4.440 -4.766 1.00 0.00 H new ATOM 0 HE ARG A 21 11.833 4.112 -2.189 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.162 6.271 -4.935 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.558 6.984 -4.734 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.772 5.036 -1.939 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.216 6.291 -3.052 1.00 0.00 H new TER 283 ARG A 21