USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 Single : A 1 LYS N :NH3+ -177:sc=-0.000753 (180deg=-0.0168) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.088 K(o=-0.088,f=-0.8) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.322 -1.664 12.636 1.00 0.00 N ATOM 2 CA LYS A 1 17.008 -2.248 13.973 1.00 0.00 C ATOM 3 C LYS A 1 15.520 -2.077 14.289 1.00 0.00 C ATOM 4 O LYS A 1 14.874 -2.978 14.785 1.00 0.00 O ATOM 5 CB LYS A 1 17.863 -1.456 14.962 1.00 0.00 C ATOM 6 CG LYS A 1 19.215 -2.150 15.138 1.00 0.00 C ATOM 7 CD LYS A 1 20.276 -1.116 15.521 1.00 0.00 C ATOM 8 CE LYS A 1 20.399 -1.048 17.045 1.00 0.00 C ATOM 9 NZ LYS A 1 19.656 0.182 17.437 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 18.323 -1.831 12.411 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.725 -2.112 11.912 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.137 -0.641 12.652 1.00 0.00 H new ATOM 0 HA LYS A 1 17.220 -3.316 14.017 1.00 0.00 H new ATOM 0 HB2 LYS A 1 18.009 -0.439 14.599 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.353 -1.382 15.922 1.00 0.00 H new ATOM 0 HG2 LYS A 1 19.144 -2.916 15.910 1.00 0.00 H new ATOM 0 HG3 LYS A 1 19.500 -2.653 14.214 1.00 0.00 H new ATOM 0 HD2 LYS A 1 21.236 -1.385 15.080 1.00 0.00 H new ATOM 0 HD3 LYS A 1 20.005 -0.138 15.124 1.00 0.00 H new ATOM 0 HE2 LYS A 1 19.972 -1.934 17.515 1.00 0.00 H new ATOM 0 HE3 LYS A 1 21.443 -0.994 17.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 19.695 0.297 18.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 20.089 1.010 16.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 18.664 0.099 17.135 1.00 0.00 H new ATOM 25 N ILE A 2 14.972 -0.924 14.005 1.00 0.00 N ATOM 26 CA ILE A 2 13.525 -0.694 14.289 1.00 0.00 C ATOM 27 C ILE A 2 12.688 -1.058 13.061 1.00 0.00 C ATOM 28 O ILE A 2 11.577 -1.537 13.173 1.00 0.00 O ATOM 29 CB ILE A 2 13.397 0.802 14.591 1.00 0.00 C ATOM 30 CG1 ILE A 2 14.487 1.232 15.581 1.00 0.00 C ATOM 31 CG2 ILE A 2 12.022 1.081 15.201 1.00 0.00 C ATOM 32 CD1 ILE A 2 15.576 2.006 14.836 1.00 0.00 C ATOM 0 H ILE A 2 15.464 -0.133 13.589 1.00 0.00 H new ATOM 0 HA ILE A 2 13.171 -1.305 15.120 1.00 0.00 H new ATOM 0 HB ILE A 2 13.511 1.364 13.664 1.00 0.00 H new ATOM 0 HG12 ILE A 2 14.056 1.854 16.365 1.00 0.00 H new ATOM 0 HG13 ILE A 2 14.917 0.357 16.068 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.929 2.145 15.417 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.245 0.784 14.497 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.912 0.513 16.124 1.00 0.00 H new ATOM 0 HD11 ILE A 2 16.351 2.312 15.539 1.00 0.00 H new ATOM 0 HD12 ILE A 2 16.014 1.369 14.068 1.00 0.00 H new ATOM 0 HD13 ILE A 2 15.140 2.890 14.370 1.00 0.00 H new ATOM 44 N PHE A 3 13.216 -0.828 11.890 1.00 0.00 N ATOM 45 CA PHE A 3 12.458 -1.154 10.647 1.00 0.00 C ATOM 46 C PHE A 3 12.948 -2.484 10.067 1.00 0.00 C ATOM 47 O PHE A 3 14.133 -2.743 9.999 1.00 0.00 O ATOM 48 CB PHE A 3 12.759 -0.001 9.686 1.00 0.00 C ATOM 49 CG PHE A 3 12.409 1.313 10.346 1.00 0.00 C ATOM 50 CD1 PHE A 3 11.107 1.819 10.250 1.00 0.00 C ATOM 51 CD2 PHE A 3 13.386 2.024 11.054 1.00 0.00 C ATOM 52 CE1 PHE A 3 10.782 3.035 10.863 1.00 0.00 C ATOM 53 CE2 PHE A 3 13.061 3.241 11.666 1.00 0.00 C ATOM 54 CZ PHE A 3 11.759 3.747 11.570 1.00 0.00 C ATOM 0 H PHE A 3 14.142 -0.427 11.739 1.00 0.00 H new ATOM 0 HA PHE A 3 11.389 -1.262 10.828 1.00 0.00 H new ATOM 0 HB2 PHE A 3 13.813 -0.011 9.409 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.186 -0.122 8.766 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.354 1.271 9.703 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.390 1.634 11.128 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.777 3.424 10.791 1.00 0.00 H new ATOM 0 HE2 PHE A 3 13.815 3.789 12.212 1.00 0.00 H new ATOM 0 HZ PHE A 3 11.508 4.686 12.041 1.00 0.00 H new ATOM 64 N GLY A 4 12.042 -3.330 9.653 1.00 0.00 N ATOM 65 CA GLY A 4 12.451 -4.646 9.080 1.00 0.00 C ATOM 66 C GLY A 4 13.226 -4.424 7.780 1.00 0.00 C ATOM 67 O GLY A 4 14.283 -3.824 7.770 1.00 0.00 O ATOM 0 H GLY A 4 11.036 -3.166 9.687 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.069 -5.188 9.795 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.571 -5.260 8.890 1.00 0.00 H new ATOM 71 N ALA A 5 12.709 -4.907 6.681 1.00 0.00 N ATOM 72 CA ALA A 5 13.415 -4.728 5.379 1.00 0.00 C ATOM 73 C ALA A 5 13.069 -3.367 4.769 1.00 0.00 C ATOM 74 O ALA A 5 12.607 -3.276 3.648 1.00 0.00 O ATOM 75 CB ALA A 5 12.897 -5.862 4.492 1.00 0.00 C ATOM 0 H ALA A 5 11.828 -5.418 6.629 1.00 0.00 H new ATOM 0 HA ALA A 5 14.499 -4.757 5.489 1.00 0.00 H new ATOM 0 HB1 ALA A 5 13.369 -5.802 3.512 1.00 0.00 H new ATOM 0 HB2 ALA A 5 13.136 -6.821 4.951 1.00 0.00 H new ATOM 0 HB3 ALA A 5 11.816 -5.772 4.380 1.00 0.00 H new ATOM 81 N ILE A 6 13.290 -2.308 5.500 1.00 0.00 N ATOM 82 CA ILE A 6 12.976 -0.950 4.968 1.00 0.00 C ATOM 83 C ILE A 6 14.247 -0.294 4.420 1.00 0.00 C ATOM 84 O ILE A 6 14.244 0.294 3.355 1.00 0.00 O ATOM 85 CB ILE A 6 12.435 -0.173 6.174 1.00 0.00 C ATOM 86 CG1 ILE A 6 11.030 -0.679 6.514 1.00 0.00 C ATOM 87 CG2 ILE A 6 12.368 1.320 5.847 1.00 0.00 C ATOM 88 CD1 ILE A 6 11.133 -1.974 7.323 1.00 0.00 C ATOM 0 H ILE A 6 13.675 -2.324 6.444 1.00 0.00 H new ATOM 0 HA ILE A 6 12.258 -0.976 4.148 1.00 0.00 H new ATOM 0 HB ILE A 6 13.100 -0.325 7.024 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.489 0.076 7.084 1.00 0.00 H new ATOM 0 HG13 ILE A 6 10.464 -0.854 5.599 1.00 0.00 H new ATOM 0 HG21 ILE A 6 11.983 1.864 6.709 1.00 0.00 H new ATOM 0 HG22 ILE A 6 13.366 1.684 5.604 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.707 1.476 4.994 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.132 -2.333 7.564 1.00 0.00 H new ATOM 0 HD12 ILE A 6 11.658 -2.728 6.737 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.682 -1.784 8.245 1.00 0.00 H new ATOM 100 N TRP A 7 15.331 -0.386 5.142 1.00 0.00 N ATOM 101 CA TRP A 7 16.602 0.236 4.667 1.00 0.00 C ATOM 102 C TRP A 7 17.108 -0.455 3.389 1.00 0.00 C ATOM 103 O TRP A 7 17.449 0.214 2.434 1.00 0.00 O ATOM 104 CB TRP A 7 17.602 0.058 5.816 1.00 0.00 C ATOM 105 CG TRP A 7 17.017 0.601 7.081 1.00 0.00 C ATOM 106 CD1 TRP A 7 16.501 -0.150 8.080 1.00 0.00 C ATOM 107 CD2 TRP A 7 16.877 1.989 7.500 1.00 0.00 C ATOM 108 NE1 TRP A 7 16.058 0.687 9.087 1.00 0.00 N ATOM 109 CE2 TRP A 7 16.267 2.016 8.775 1.00 0.00 C ATOM 110 CE3 TRP A 7 17.219 3.217 6.902 1.00 0.00 C ATOM 111 CZ2 TRP A 7 16.002 3.215 9.436 1.00 0.00 C ATOM 112 CZ3 TRP A 7 16.954 4.427 7.565 1.00 0.00 C ATOM 113 CH2 TRP A 7 16.347 4.426 8.829 1.00 0.00 C ATOM 0 H TRP A 7 15.392 -0.865 6.040 1.00 0.00 H new ATOM 0 HA TRP A 7 16.463 1.287 4.414 1.00 0.00 H new ATOM 0 HB2 TRP A 7 17.845 -0.997 5.940 1.00 0.00 H new ATOM 0 HB3 TRP A 7 18.534 0.574 5.584 1.00 0.00 H new ATOM 0 HD1 TRP A 7 16.444 -1.228 8.090 1.00 0.00 H new ATOM 0 HE1 TRP A 7 15.629 0.363 9.954 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.687 3.229 5.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 15.534 3.208 10.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 17.220 5.364 7.098 1.00 0.00 H new ATOM 0 HH2 TRP A 7 16.146 5.360 9.333 1.00 0.00 H new ATOM 124 N PRO A 8 17.147 -1.771 3.399 1.00 0.00 N ATOM 125 CA PRO A 8 17.626 -2.509 2.202 1.00 0.00 C ATOM 126 C PRO A 8 16.632 -2.359 1.048 1.00 0.00 C ATOM 127 O PRO A 8 17.006 -2.358 -0.108 1.00 0.00 O ATOM 128 CB PRO A 8 17.702 -3.962 2.664 1.00 0.00 C ATOM 129 CG PRO A 8 16.803 -4.048 3.856 1.00 0.00 C ATOM 130 CD PRO A 8 16.763 -2.683 4.488 1.00 0.00 C ATOM 0 HA PRO A 8 18.583 -2.139 1.834 1.00 0.00 H new ATOM 0 HB2 PRO A 8 17.377 -4.642 1.877 1.00 0.00 H new ATOM 0 HB3 PRO A 8 18.724 -4.239 2.922 1.00 0.00 H new ATOM 0 HG2 PRO A 8 15.802 -4.364 3.560 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.174 -4.788 4.564 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.769 -2.450 4.871 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.453 -2.613 5.329 1.00 0.00 H new ATOM 138 N LEU A 9 15.367 -2.235 1.352 1.00 0.00 N ATOM 139 CA LEU A 9 14.348 -2.087 0.272 1.00 0.00 C ATOM 140 C LEU A 9 14.404 -0.678 -0.326 1.00 0.00 C ATOM 141 O LEU A 9 14.017 -0.459 -1.458 1.00 0.00 O ATOM 142 CB LEU A 9 13.002 -2.324 0.958 1.00 0.00 C ATOM 143 CG LEU A 9 11.885 -2.300 -0.087 1.00 0.00 C ATOM 144 CD1 LEU A 9 10.802 -3.310 0.297 1.00 0.00 C ATOM 145 CD2 LEU A 9 11.276 -0.897 -0.148 1.00 0.00 C ATOM 0 H LEU A 9 14.995 -2.230 2.302 1.00 0.00 H new ATOM 0 HA LEU A 9 14.517 -2.785 -0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.010 -3.283 1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.826 -1.557 1.712 1.00 0.00 H new ATOM 0 HG LEU A 9 12.295 -2.563 -1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.007 -3.292 -0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.235 -4.309 0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.391 -3.050 1.272 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.480 -0.878 -0.892 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.867 -0.635 0.828 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.047 -0.177 -0.423 1.00 0.00 H new ATOM 157 N ALA A 10 14.881 0.280 0.424 1.00 0.00 N ATOM 158 CA ALA A 10 14.959 1.674 -0.104 1.00 0.00 C ATOM 159 C ALA A 10 16.163 1.821 -1.039 1.00 0.00 C ATOM 160 O ALA A 10 16.016 2.022 -2.229 1.00 0.00 O ATOM 161 CB ALA A 10 15.131 2.559 1.131 1.00 0.00 C ATOM 0 H ALA A 10 15.220 0.158 1.378 1.00 0.00 H new ATOM 0 HA ALA A 10 14.074 1.945 -0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.196 3.603 0.824 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.276 2.428 1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.044 2.277 1.656 1.00 0.00 H new ATOM 167 N LEU A 11 17.353 1.721 -0.508 1.00 0.00 N ATOM 168 CA LEU A 11 18.570 1.854 -1.364 1.00 0.00 C ATOM 169 C LEU A 11 18.617 0.732 -2.405 1.00 0.00 C ATOM 170 O LEU A 11 19.219 0.869 -3.451 1.00 0.00 O ATOM 171 CB LEU A 11 19.754 1.742 -0.397 1.00 0.00 C ATOM 172 CG LEU A 11 19.704 0.395 0.330 1.00 0.00 C ATOM 173 CD1 LEU A 11 20.673 -0.584 -0.336 1.00 0.00 C ATOM 174 CD2 LEU A 11 20.108 0.590 1.794 1.00 0.00 C ATOM 0 H LEU A 11 17.536 1.553 0.481 1.00 0.00 H new ATOM 0 HA LEU A 11 18.582 2.795 -1.915 1.00 0.00 H new ATOM 0 HB2 LEU A 11 20.692 1.836 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 11 19.723 2.557 0.326 1.00 0.00 H new ATOM 0 HG LEU A 11 18.691 -0.005 0.280 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.636 -1.542 0.183 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.389 -0.725 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.686 -0.184 -0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.073 -0.368 2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.120 0.991 1.842 1.00 0.00 H new ATOM 0 HD23 LEU A 11 19.419 1.286 2.272 1.00 0.00 H new ATOM 186 N GLY A 12 17.988 -0.378 -2.124 1.00 0.00 N ATOM 187 CA GLY A 12 17.997 -1.511 -3.093 1.00 0.00 C ATOM 188 C GLY A 12 17.255 -1.106 -4.367 1.00 0.00 C ATOM 189 O GLY A 12 17.727 -1.324 -5.465 1.00 0.00 O ATOM 0 H GLY A 12 17.468 -0.549 -1.264 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.023 -1.790 -3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.524 -2.386 -2.648 1.00 0.00 H new ATOM 193 N ALA A 13 16.096 -0.520 -4.230 1.00 0.00 N ATOM 194 CA ALA A 13 15.322 -0.102 -5.437 1.00 0.00 C ATOM 195 C ALA A 13 16.001 1.087 -6.122 1.00 0.00 C ATOM 196 O ALA A 13 15.829 1.313 -7.303 1.00 0.00 O ATOM 197 CB ALA A 13 13.946 0.301 -4.905 1.00 0.00 C ATOM 0 H ALA A 13 15.651 -0.312 -3.336 1.00 0.00 H new ATOM 0 HA ALA A 13 15.257 -0.898 -6.179 1.00 0.00 H new ATOM 0 HB1 ALA A 13 13.315 0.622 -5.734 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.485 -0.552 -4.407 1.00 0.00 H new ATOM 0 HB3 ALA A 13 14.056 1.120 -4.195 1.00 0.00 H new ATOM 203 N LEU A 14 16.772 1.848 -5.391 1.00 0.00 N ATOM 204 CA LEU A 14 17.461 3.024 -6.002 1.00 0.00 C ATOM 205 C LEU A 14 18.394 2.569 -7.128 1.00 0.00 C ATOM 206 O LEU A 14 18.207 2.916 -8.278 1.00 0.00 O ATOM 207 CB LEU A 14 18.264 3.653 -4.861 1.00 0.00 C ATOM 208 CG LEU A 14 18.354 5.165 -5.072 1.00 0.00 C ATOM 209 CD1 LEU A 14 17.040 5.821 -4.645 1.00 0.00 C ATOM 210 CD2 LEU A 14 19.501 5.729 -4.231 1.00 0.00 C ATOM 0 H LEU A 14 16.955 1.707 -4.398 1.00 0.00 H new ATOM 0 HA LEU A 14 16.756 3.730 -6.441 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.788 3.437 -3.905 1.00 0.00 H new ATOM 0 HB3 LEU A 14 19.264 3.220 -4.824 1.00 0.00 H new ATOM 0 HG LEU A 14 18.537 5.373 -6.126 1.00 0.00 H new ATOM 0 HD11 LEU A 14 17.105 6.899 -4.796 1.00 0.00 H new ATOM 0 HD12 LEU A 14 16.222 5.420 -5.243 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.855 5.613 -3.591 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.566 6.807 -4.381 1.00 0.00 H new ATOM 0 HD22 LEU A 14 19.317 5.519 -3.177 1.00 0.00 H new ATOM 0 HD23 LEU A 14 20.438 5.263 -4.535 1.00 0.00 H new ATOM 222 N LYS A 15 19.397 1.796 -6.806 1.00 0.00 N ATOM 223 CA LYS A 15 20.346 1.320 -7.857 1.00 0.00 C ATOM 224 C LYS A 15 19.603 0.496 -8.917 1.00 0.00 C ATOM 225 O LYS A 15 20.018 0.419 -10.056 1.00 0.00 O ATOM 226 CB LYS A 15 21.366 0.451 -7.115 1.00 0.00 C ATOM 227 CG LYS A 15 20.648 -0.698 -6.398 1.00 0.00 C ATOM 228 CD LYS A 15 20.770 -1.980 -7.227 1.00 0.00 C ATOM 229 CE LYS A 15 21.713 -2.960 -6.524 1.00 0.00 C ATOM 230 NZ LYS A 15 22.512 -3.579 -7.619 1.00 0.00 N1+ ATOM 0 H LYS A 15 19.601 1.473 -5.860 1.00 0.00 H new ATOM 0 HA LYS A 15 20.824 2.148 -8.381 1.00 0.00 H new ATOM 0 HB2 LYS A 15 22.097 0.052 -7.818 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.915 1.055 -6.393 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.081 -0.850 -5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.598 -0.447 -6.250 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.788 -2.435 -7.358 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.148 -1.747 -8.222 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.355 -2.446 -5.809 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.156 -3.714 -5.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 23.182 -4.264 -7.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.875 -4.067 -8.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.037 -2.839 -8.127 1.00 0.00 H new ATOM 244 N ASN A 16 18.510 -0.118 -8.548 1.00 0.00 N ATOM 245 CA ASN A 16 17.743 -0.937 -9.536 1.00 0.00 C ATOM 246 C ASN A 16 17.286 -0.065 -10.710 1.00 0.00 C ATOM 247 O ASN A 16 17.102 -0.543 -11.812 1.00 0.00 O ATOM 248 CB ASN A 16 16.536 -1.469 -8.762 1.00 0.00 C ATOM 249 CG ASN A 16 16.797 -2.916 -8.340 1.00 0.00 C ATOM 250 OD1 ASN A 16 16.339 -3.840 -8.982 1.00 0.00 O ATOM 251 ND2 ASN A 16 17.518 -3.152 -7.278 1.00 0.00 N ATOM 0 H ASN A 16 18.115 -0.089 -7.608 1.00 0.00 H new ATOM 0 HA ASN A 16 18.345 -1.743 -9.956 1.00 0.00 H new ATOM 0 HB2 ASN A 16 16.353 -0.850 -7.883 1.00 0.00 H new ATOM 0 HB3 ASN A 16 15.641 -1.416 -9.382 1.00 0.00 H new ATOM 0 HD21 ASN A 16 17.697 -4.113 -6.987 1.00 0.00 H new ATOM 0 HD22 ASN A 16 17.902 -2.376 -6.740 1.00 0.00 H new ATOM 258 N LEU A 17 17.102 1.208 -10.482 1.00 0.00 N ATOM 259 CA LEU A 17 16.656 2.109 -11.586 1.00 0.00 C ATOM 260 C LEU A 17 17.869 2.726 -12.284 1.00 0.00 C ATOM 261 O LEU A 17 18.110 2.496 -13.454 1.00 0.00 O ATOM 262 CB LEU A 17 15.822 3.200 -10.908 1.00 0.00 C ATOM 263 CG LEU A 17 14.718 2.562 -10.065 1.00 0.00 C ATOM 264 CD1 LEU A 17 13.967 3.652 -9.298 1.00 0.00 C ATOM 265 CD2 LEU A 17 13.741 1.820 -10.980 1.00 0.00 C ATOM 0 H LEU A 17 17.241 1.663 -9.580 1.00 0.00 H new ATOM 0 HA LEU A 17 16.084 1.574 -12.344 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.461 3.819 -10.278 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.384 3.856 -11.661 1.00 0.00 H new ATOM 0 HG LEU A 17 15.161 1.859 -9.359 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.180 3.197 -8.697 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.661 4.182 -8.646 1.00 0.00 H new ATOM 0 HD13 LEU A 17 13.524 4.355 -10.004 1.00 0.00 H new ATOM 0 HD21 LEU A 17 12.954 1.365 -10.379 1.00 0.00 H new ATOM 0 HD22 LEU A 17 13.298 2.523 -11.686 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.274 1.043 -11.528 1.00 0.00 H new ATOM 277 N ILE A 18 18.631 3.512 -11.574 1.00 0.00 N ATOM 278 CA ILE A 18 19.831 4.152 -12.190 1.00 0.00 C ATOM 279 C ILE A 18 20.823 3.083 -12.658 1.00 0.00 C ATOM 280 O ILE A 18 21.579 3.289 -13.588 1.00 0.00 O ATOM 281 CB ILE A 18 20.446 5.008 -11.080 1.00 0.00 C ATOM 282 CG1 ILE A 18 20.838 4.117 -9.896 1.00 0.00 C ATOM 283 CG2 ILE A 18 19.430 6.054 -10.615 1.00 0.00 C ATOM 284 CD1 ILE A 18 21.591 4.952 -8.856 1.00 0.00 C ATOM 0 H ILE A 18 18.475 3.740 -10.592 1.00 0.00 H new ATOM 0 HA ILE A 18 19.573 4.749 -13.065 1.00 0.00 H new ATOM 0 HB ILE A 18 21.334 5.509 -11.465 1.00 0.00 H new ATOM 0 HG12 ILE A 18 19.947 3.676 -9.448 1.00 0.00 H new ATOM 0 HG13 ILE A 18 21.464 3.293 -10.239 1.00 0.00 H new ATOM 0 HG21 ILE A 18 19.870 6.662 -9.825 1.00 0.00 H new ATOM 0 HG22 ILE A 18 19.155 6.693 -11.454 1.00 0.00 H new ATOM 0 HG23 ILE A 18 18.540 5.553 -10.234 1.00 0.00 H new ATOM 0 HD11 ILE A 18 21.870 4.319 -8.014 1.00 0.00 H new ATOM 0 HD12 ILE A 18 22.490 5.372 -9.308 1.00 0.00 H new ATOM 0 HD13 ILE A 18 20.950 5.761 -8.505 1.00 0.00 H new ATOM 296 N LYS A 19 20.829 1.945 -12.017 1.00 0.00 N ATOM 297 CA LYS A 19 21.773 0.863 -12.422 1.00 0.00 C ATOM 298 C LYS A 19 21.031 -0.472 -12.535 1.00 0.00 C ATOM 299 O LYS A 19 21.562 -1.511 -12.196 1.00 0.00 O ATOM 300 CB LYS A 19 22.810 0.807 -11.300 1.00 0.00 C ATOM 301 CG LYS A 19 23.799 1.964 -11.461 1.00 0.00 C ATOM 302 CD LYS A 19 24.691 1.712 -12.682 1.00 0.00 C ATOM 303 CE LYS A 19 26.145 1.543 -12.230 1.00 0.00 C ATOM 304 NZ LYS A 19 26.953 2.238 -13.271 1.00 0.00 N1+ ATOM 0 H LYS A 19 20.221 1.718 -11.230 1.00 0.00 H new ATOM 0 HA LYS A 19 22.230 1.054 -13.393 1.00 0.00 H new ATOM 0 HB2 LYS A 19 22.316 0.869 -10.330 1.00 0.00 H new ATOM 0 HB3 LYS A 19 23.340 -0.145 -11.327 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.259 2.903 -11.580 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.411 2.060 -10.564 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.358 0.819 -13.210 1.00 0.00 H new ATOM 0 HD3 LYS A 19 24.611 2.544 -13.381 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.306 1.983 -11.246 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.416 0.490 -12.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 27.963 2.166 -13.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 26.784 1.794 -14.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 26.677 3.240 -13.313 1.00 0.00 H new HETATM 318 N NH2 A 20 19.813 -0.487 -13.004 1.00 0.00 N TER 321 NH2 A 20