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+ -139:sc= 0.0612 (180deg=-0.564) 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= -1.07 K(o=-1.1,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 14.707 -0.933 14.835 1.00 0.00 N ATOM 2 CA LYS A 1 14.150 0.450 14.797 1.00 0.00 C ATOM 3 C LYS A 1 12.653 0.408 14.481 1.00 0.00 C ATOM 4 O LYS A 1 12.019 -0.626 14.567 1.00 0.00 O ATOM 5 CB LYS A 1 14.914 1.155 13.676 1.00 0.00 C ATOM 6 CG LYS A 1 16.400 1.228 14.034 1.00 0.00 C ATOM 7 CD LYS A 1 17.097 2.235 13.117 1.00 0.00 C ATOM 8 CE LYS A 1 18.604 2.216 13.386 1.00 0.00 C ATOM 9 NZ LYS A 1 19.027 3.642 13.304 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 15.374 -1.017 15.628 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.933 -1.616 14.960 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.203 -1.132 13.943 1.00 0.00 H new ATOM 0 HA LYS A 1 14.259 0.965 15.751 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.782 0.616 12.738 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.516 2.159 13.526 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.520 1.525 15.076 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.859 0.245 13.928 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.900 1.989 12.074 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.699 3.235 13.289 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.825 1.794 14.367 1.00 0.00 H new ATOM 0 HE3 LYS A 1 19.129 1.606 12.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 20.050 3.711 13.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 18.810 4.014 12.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 18.516 4.197 14.020 1.00 0.00 H new ATOM 25 N ILE A 2 12.083 1.526 14.114 1.00 0.00 N ATOM 26 CA ILE A 2 10.626 1.554 13.790 1.00 0.00 C ATOM 27 C ILE A 2 10.339 0.702 12.548 1.00 0.00 C ATOM 28 O ILE A 2 9.209 0.332 12.289 1.00 0.00 O ATOM 29 CB ILE A 2 10.306 3.029 13.525 1.00 0.00 C ATOM 30 CG1 ILE A 2 8.829 3.170 13.139 1.00 0.00 C ATOM 31 CG2 ILE A 2 11.182 3.555 12.384 1.00 0.00 C ATOM 32 CD1 ILE A 2 8.468 4.653 13.031 1.00 0.00 C ATOM 0 H ILE A 2 12.564 2.421 14.025 1.00 0.00 H new ATOM 0 HA ILE A 2 10.016 1.146 14.596 1.00 0.00 H new ATOM 0 HB ILE A 2 10.506 3.607 14.428 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.641 2.669 12.189 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.199 2.685 13.885 1.00 0.00 H new ATOM 0 HG21 ILE A 2 10.950 4.604 12.201 1.00 0.00 H new ATOM 0 HG22 ILE A 2 12.233 3.459 12.658 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.988 2.977 11.480 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.418 4.753 12.757 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.640 5.140 13.991 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.089 5.124 12.269 1.00 0.00 H new ATOM 44 N PHE A 3 11.347 0.389 11.778 1.00 0.00 N ATOM 45 CA PHE A 3 11.126 -0.436 10.555 1.00 0.00 C ATOM 46 C PHE A 3 12.048 -1.658 10.566 1.00 0.00 C ATOM 47 O PHE A 3 13.151 -1.611 11.075 1.00 0.00 O ATOM 48 CB PHE A 3 11.469 0.489 9.389 1.00 0.00 C ATOM 49 CG PHE A 3 10.326 1.446 9.155 1.00 0.00 C ATOM 50 CD1 PHE A 3 10.508 2.817 9.365 1.00 0.00 C ATOM 51 CD2 PHE A 3 9.083 0.962 8.727 1.00 0.00 C ATOM 52 CE1 PHE A 3 9.448 3.706 9.148 1.00 0.00 C ATOM 53 CE2 PHE A 3 8.024 1.850 8.509 1.00 0.00 C ATOM 54 CZ PHE A 3 8.206 3.222 8.720 1.00 0.00 C ATOM 0 H PHE A 3 12.314 0.669 11.943 1.00 0.00 H new ATOM 0 HA PHE A 3 10.106 -0.813 10.488 1.00 0.00 H new ATOM 0 HB2 PHE A 3 12.383 1.043 9.606 1.00 0.00 H new ATOM 0 HB3 PHE A 3 11.657 -0.097 8.489 1.00 0.00 H new ATOM 0 HD1 PHE A 3 11.466 3.190 9.695 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.942 -0.097 8.565 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.589 4.764 9.311 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.066 1.477 8.178 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.388 3.907 8.553 1.00 0.00 H new ATOM 64 N GLY A 4 11.600 -2.754 10.011 1.00 0.00 N ATOM 65 CA GLY A 4 12.442 -3.984 9.990 1.00 0.00 C ATOM 66 C GLY A 4 13.364 -3.968 8.767 1.00 0.00 C ATOM 67 O GLY A 4 14.349 -3.257 8.731 1.00 0.00 O ATOM 0 H GLY A 4 10.685 -2.849 9.571 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.036 -4.044 10.902 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.806 -4.869 9.965 1.00 0.00 H new ATOM 71 N ALA A 5 13.056 -4.756 7.770 1.00 0.00 N ATOM 72 CA ALA A 5 13.920 -4.799 6.552 1.00 0.00 C ATOM 73 C ALA A 5 13.458 -3.761 5.523 1.00 0.00 C ATOM 74 O ALA A 5 13.294 -4.063 4.357 1.00 0.00 O ATOM 75 CB ALA A 5 13.747 -6.214 5.999 1.00 0.00 C ATOM 0 H ALA A 5 12.243 -5.372 7.746 1.00 0.00 H new ATOM 0 HA ALA A 5 14.961 -4.569 6.780 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.351 -6.329 5.099 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.068 -6.939 6.747 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.698 -6.384 5.756 1.00 0.00 H new ATOM 81 N ILE A 6 13.258 -2.542 5.943 1.00 0.00 N ATOM 82 CA ILE A 6 12.815 -1.484 4.988 1.00 0.00 C ATOM 83 C ILE A 6 14.032 -0.712 4.469 1.00 0.00 C ATOM 84 O ILE A 6 14.032 -0.198 3.367 1.00 0.00 O ATOM 85 CB ILE A 6 11.904 -0.568 5.811 1.00 0.00 C ATOM 86 CG1 ILE A 6 10.570 -1.274 6.067 1.00 0.00 C ATOM 87 CG2 ILE A 6 11.646 0.735 5.050 1.00 0.00 C ATOM 88 CD1 ILE A 6 10.737 -2.300 7.188 1.00 0.00 C ATOM 0 H ILE A 6 13.382 -2.232 6.907 1.00 0.00 H new ATOM 0 HA ILE A 6 12.300 -1.892 4.118 1.00 0.00 H new ATOM 0 HB ILE A 6 12.391 -0.341 6.759 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.808 -0.544 6.339 1.00 0.00 H new ATOM 0 HG13 ILE A 6 10.228 -1.767 5.157 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.997 1.380 5.643 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.593 1.243 4.866 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.164 0.511 4.098 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.786 -2.801 7.368 1.00 0.00 H new ATOM 0 HD12 ILE A 6 11.486 -3.037 6.898 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.059 -1.795 8.099 1.00 0.00 H new ATOM 100 N TRP A 7 15.066 -0.626 5.260 1.00 0.00 N ATOM 101 CA TRP A 7 16.285 0.114 4.824 1.00 0.00 C ATOM 102 C TRP A 7 17.035 -0.668 3.732 1.00 0.00 C ATOM 103 O TRP A 7 17.398 -0.100 2.722 1.00 0.00 O ATOM 104 CB TRP A 7 17.144 0.263 6.085 1.00 0.00 C ATOM 105 CG TRP A 7 16.337 0.912 7.165 1.00 0.00 C ATOM 106 CD1 TRP A 7 15.634 0.249 8.112 1.00 0.00 C ATOM 107 CD2 TRP A 7 16.131 2.331 7.421 1.00 0.00 C ATOM 108 NE1 TRP A 7 15.011 1.170 8.933 1.00 0.00 N ATOM 109 CE2 TRP A 7 15.287 2.466 8.550 1.00 0.00 C ATOM 110 CE3 TRP A 7 16.590 3.502 6.793 1.00 0.00 C ATOM 111 CZ2 TRP A 7 14.912 3.718 9.036 1.00 0.00 C ATOM 112 CZ3 TRP A 7 16.215 4.765 7.280 1.00 0.00 C ATOM 113 CH2 TRP A 7 15.377 4.871 8.399 1.00 0.00 C ATOM 0 H TRP A 7 15.120 -1.037 6.192 1.00 0.00 H new ATOM 0 HA TRP A 7 16.039 1.084 4.391 1.00 0.00 H new ATOM 0 HB2 TRP A 7 17.495 -0.714 6.416 1.00 0.00 H new ATOM 0 HB3 TRP A 7 18.028 0.862 5.867 1.00 0.00 H new ATOM 0 HD1 TRP A 7 15.570 -0.825 8.210 1.00 0.00 H new ATOM 0 HE1 TRP A 7 14.419 0.921 9.726 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.235 3.430 5.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 14.267 3.796 9.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 16.574 5.658 6.790 1.00 0.00 H new ATOM 0 HH2 TRP A 7 15.091 5.845 8.769 1.00 0.00 H new ATOM 124 N PRO A 8 17.246 -1.948 3.956 1.00 0.00 N ATOM 125 CA PRO A 8 17.960 -2.767 2.945 1.00 0.00 C ATOM 126 C PRO A 8 17.078 -2.965 1.708 1.00 0.00 C ATOM 127 O PRO A 8 17.565 -3.210 0.622 1.00 0.00 O ATOM 128 CB PRO A 8 18.208 -4.097 3.650 1.00 0.00 C ATOM 129 CG PRO A 8 17.195 -4.159 4.749 1.00 0.00 C ATOM 130 CD PRO A 8 16.858 -2.743 5.131 1.00 0.00 C ATOM 0 HA PRO A 8 18.883 -2.303 2.598 1.00 0.00 H new ATOM 0 HB2 PRO A 8 18.092 -4.934 2.962 1.00 0.00 H new ATOM 0 HB3 PRO A 8 19.222 -4.148 4.047 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.302 -4.690 4.419 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.591 -4.704 5.606 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.797 -2.633 5.353 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.404 -2.430 6.021 1.00 0.00 H new ATOM 138 N LEU A 9 15.785 -2.856 1.866 1.00 0.00 N ATOM 139 CA LEU A 9 14.873 -3.036 0.699 1.00 0.00 C ATOM 140 C LEU A 9 14.837 -1.758 -0.144 1.00 0.00 C ATOM 141 O LEU A 9 14.865 -1.803 -1.358 1.00 0.00 O ATOM 142 CB LEU A 9 13.498 -3.316 1.310 1.00 0.00 C ATOM 143 CG LEU A 9 12.482 -3.561 0.194 1.00 0.00 C ATOM 144 CD1 LEU A 9 12.840 -4.849 -0.548 1.00 0.00 C ATOM 145 CD2 LEU A 9 11.083 -3.695 0.800 1.00 0.00 C ATOM 0 H LEU A 9 15.322 -2.650 2.751 1.00 0.00 H new ATOM 0 HA LEU A 9 15.197 -3.842 0.041 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.550 -4.185 1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.183 -2.472 1.924 1.00 0.00 H new ATOM 0 HG LEU A 9 12.499 -2.723 -0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.116 -5.024 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 9 13.837 -4.756 -0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 9 12.823 -5.687 0.149 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.358 -3.870 0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.067 -4.533 1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.827 -2.778 1.330 1.00 0.00 H new ATOM 157 N ALA A 10 14.778 -0.620 0.494 1.00 0.00 N ATOM 158 CA ALA A 10 14.743 0.664 -0.267 1.00 0.00 C ATOM 159 C ALA A 10 16.074 0.886 -0.990 1.00 0.00 C ATOM 160 O ALA A 10 16.112 1.382 -2.099 1.00 0.00 O ATOM 161 CB ALA A 10 14.519 1.747 0.789 1.00 0.00 C ATOM 0 H ALA A 10 14.752 -0.523 1.509 1.00 0.00 H new ATOM 0 HA ALA A 10 13.963 0.671 -1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.481 2.724 0.306 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.578 1.561 1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.338 1.729 1.508 1.00 0.00 H new ATOM 167 N LEU A 11 17.163 0.521 -0.370 1.00 0.00 N ATOM 168 CA LEU A 11 18.495 0.710 -1.021 1.00 0.00 C ATOM 169 C LEU A 11 18.591 -0.150 -2.284 1.00 0.00 C ATOM 170 O LEU A 11 19.193 0.239 -3.266 1.00 0.00 O ATOM 171 CB LEU A 11 19.516 0.248 0.020 1.00 0.00 C ATOM 172 CG LEU A 11 19.820 1.399 0.979 1.00 0.00 C ATOM 173 CD1 LEU A 11 20.327 0.835 2.308 1.00 0.00 C ATOM 174 CD2 LEU A 11 20.894 2.301 0.367 1.00 0.00 C ATOM 0 H LEU A 11 17.190 0.100 0.559 1.00 0.00 H new ATOM 0 HA LEU A 11 18.663 1.743 -1.325 1.00 0.00 H new ATOM 0 HB2 LEU A 11 19.127 -0.607 0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.431 -0.081 -0.473 1.00 0.00 H new ATOM 0 HG LEU A 11 18.913 1.978 1.152 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.544 1.655 2.992 1.00 0.00 H new ATOM 0 HD12 LEU A 11 19.564 0.191 2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.235 0.257 2.135 1.00 0.00 H new ATOM 0 HD21 LEU A 11 21.112 3.122 1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.801 1.722 0.195 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.535 2.703 -0.581 1.00 0.00 H new ATOM 186 N GLY A 12 18.001 -1.316 -2.267 1.00 0.00 N ATOM 187 CA GLY A 12 18.056 -2.201 -3.465 1.00 0.00 C ATOM 188 C GLY A 12 17.277 -1.556 -4.612 1.00 0.00 C ATOM 189 O GLY A 12 17.585 -1.748 -5.771 1.00 0.00 O ATOM 0 H GLY A 12 17.483 -1.693 -1.474 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.092 -2.365 -3.762 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.634 -3.178 -3.228 1.00 0.00 H new ATOM 193 N ALA A 13 16.266 -0.789 -4.296 1.00 0.00 N ATOM 194 CA ALA A 13 15.464 -0.127 -5.366 1.00 0.00 C ATOM 195 C ALA A 13 16.188 1.120 -5.883 1.00 0.00 C ATOM 196 O ALA A 13 15.903 1.613 -6.957 1.00 0.00 O ATOM 197 CB ALA A 13 14.147 0.259 -4.692 1.00 0.00 C ATOM 0 H ALA A 13 15.961 -0.593 -3.343 1.00 0.00 H new ATOM 0 HA ALA A 13 15.308 -0.779 -6.225 1.00 0.00 H new ATOM 0 HB1 ALA A 13 13.499 0.753 -5.416 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.654 -0.638 -4.317 1.00 0.00 H new ATOM 0 HB3 ALA A 13 14.348 0.937 -3.862 1.00 0.00 H new ATOM 203 N LEU A 14 17.123 1.636 -5.126 1.00 0.00 N ATOM 204 CA LEU A 14 17.864 2.852 -5.576 1.00 0.00 C ATOM 205 C LEU A 14 18.610 2.565 -6.883 1.00 0.00 C ATOM 206 O LEU A 14 18.303 3.124 -7.917 1.00 0.00 O ATOM 207 CB LEU A 14 18.854 3.155 -4.449 1.00 0.00 C ATOM 208 CG LEU A 14 19.629 4.435 -4.776 1.00 0.00 C ATOM 209 CD1 LEU A 14 19.021 5.611 -4.008 1.00 0.00 C ATOM 210 CD2 LEU A 14 21.093 4.261 -4.364 1.00 0.00 C ATOM 0 H LEU A 14 17.405 1.268 -4.217 1.00 0.00 H new ATOM 0 HA LEU A 14 17.197 3.692 -5.769 1.00 0.00 H new ATOM 0 HB2 LEU A 14 18.321 3.271 -3.505 1.00 0.00 H new ATOM 0 HB3 LEU A 14 19.545 2.321 -4.324 1.00 0.00 H new ATOM 0 HG LEU A 14 19.571 4.632 -5.847 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.573 6.522 -4.241 1.00 0.00 H new ATOM 0 HD12 LEU A 14 17.978 5.735 -4.298 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.079 5.415 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.647 5.171 -4.596 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.149 4.065 -3.293 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.527 3.423 -4.909 1.00 0.00 H new ATOM 222 N LYS A 15 19.588 1.699 -6.842 1.00 0.00 N ATOM 223 CA LYS A 15 20.355 1.377 -8.085 1.00 0.00 C ATOM 224 C LYS A 15 19.412 0.854 -9.175 1.00 0.00 C ATOM 225 O LYS A 15 19.680 0.988 -10.352 1.00 0.00 O ATOM 226 CB LYS A 15 21.366 0.299 -7.675 1.00 0.00 C ATOM 227 CG LYS A 15 20.647 -0.853 -6.960 1.00 0.00 C ATOM 228 CD LYS A 15 20.872 -2.161 -7.725 1.00 0.00 C ATOM 229 CE LYS A 15 21.756 -3.098 -6.896 1.00 0.00 C ATOM 230 NZ LYS A 15 21.160 -4.450 -7.079 1.00 0.00 N1+ ATOM 0 H LYS A 15 19.890 1.201 -6.005 1.00 0.00 H new ATOM 0 HA LYS A 15 20.852 2.256 -8.496 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.886 -0.077 -8.556 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.122 0.729 -7.019 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.020 -0.949 -5.940 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.580 -0.641 -6.891 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.916 -2.639 -7.936 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.344 -1.955 -8.686 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.790 -3.072 -7.240 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.762 -2.808 -5.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.711 -5.148 -6.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 20.178 -4.446 -6.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.174 -4.702 -8.088 1.00 0.00 H new ATOM 244 N ASN A 16 18.309 0.265 -8.793 1.00 0.00 N ATOM 245 CA ASN A 16 17.349 -0.259 -9.811 1.00 0.00 C ATOM 246 C ASN A 16 16.904 0.865 -10.752 1.00 0.00 C ATOM 247 O ASN A 16 16.576 0.633 -11.899 1.00 0.00 O ATOM 248 CB ASN A 16 16.157 -0.782 -9.005 1.00 0.00 C ATOM 249 CG ASN A 16 16.261 -2.300 -8.861 1.00 0.00 C ATOM 250 OD1 ASN A 16 15.267 -2.998 -8.909 1.00 0.00 O ATOM 251 ND2 ASN A 16 17.432 -2.846 -8.684 1.00 0.00 N ATOM 0 H ASN A 16 18.031 0.124 -7.822 1.00 0.00 H new ATOM 0 HA ASN A 16 17.795 -1.036 -10.432 1.00 0.00 H new ATOM 0 HB2 ASN A 16 16.137 -0.314 -8.021 1.00 0.00 H new ATOM 0 HB3 ASN A 16 15.224 -0.517 -9.503 1.00 0.00 H new ATOM 0 HD21 ASN A 16 17.513 -3.858 -8.586 1.00 0.00 H new ATOM 0 HD22 ASN A 16 18.267 -2.261 -8.644 1.00 0.00 H new ATOM 258 N LEU A 17 16.885 2.082 -10.274 1.00 0.00 N ATOM 259 CA LEU A 17 16.457 3.221 -11.139 1.00 0.00 C ATOM 260 C LEU A 17 17.656 3.782 -11.908 1.00 0.00 C ATOM 261 O LEU A 17 17.718 3.714 -13.120 1.00 0.00 O ATOM 262 CB LEU A 17 15.901 4.275 -10.177 1.00 0.00 C ATOM 263 CG LEU A 17 14.838 3.645 -9.274 1.00 0.00 C ATOM 264 CD1 LEU A 17 14.366 4.674 -8.246 1.00 0.00 C ATOM 265 CD2 LEU A 17 13.648 3.190 -10.122 1.00 0.00 C ATOM 0 H LEU A 17 17.147 2.336 -9.322 1.00 0.00 H new ATOM 0 HA LEU A 17 15.716 2.915 -11.878 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.707 4.688 -9.571 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.469 5.102 -10.740 1.00 0.00 H new ATOM 0 HG LEU A 17 15.266 2.785 -8.759 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.609 4.225 -7.603 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.212 4.997 -7.639 1.00 0.00 H new ATOM 0 HD13 LEU A 17 13.940 5.535 -8.762 1.00 0.00 H new ATOM 0 HD21 LEU A 17 12.892 2.742 -9.477 1.00 0.00 H new ATOM 0 HD22 LEU A 17 13.220 4.049 -10.640 1.00 0.00 H new ATOM 0 HD23 LEU A 17 13.983 2.455 -10.854 1.00 0.00 H new ATOM 277 N ILE A 18 18.609 4.340 -11.209 1.00 0.00 N ATOM 278 CA ILE A 18 19.807 4.911 -11.893 1.00 0.00 C ATOM 279 C ILE A 18 20.551 3.816 -12.665 1.00 0.00 C ATOM 280 O ILE A 18 21.204 4.077 -13.656 1.00 0.00 O ATOM 281 CB ILE A 18 20.684 5.469 -10.769 1.00 0.00 C ATOM 282 CG1 ILE A 18 21.072 4.341 -9.806 1.00 0.00 C ATOM 283 CG2 ILE A 18 19.916 6.549 -10.007 1.00 0.00 C ATOM 284 CD1 ILE A 18 22.079 4.869 -8.781 1.00 0.00 C ATOM 0 H ILE A 18 18.610 4.425 -10.193 1.00 0.00 H new ATOM 0 HA ILE A 18 19.538 5.681 -12.616 1.00 0.00 H new ATOM 0 HB ILE A 18 21.587 5.901 -11.200 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.186 3.961 -9.298 1.00 0.00 H new ATOM 0 HG13 ILE A 18 21.504 3.508 -10.360 1.00 0.00 H new ATOM 0 HG21 ILE A 18 20.542 6.945 -9.207 1.00 0.00 H new ATOM 0 HG22 ILE A 18 19.647 7.355 -10.690 1.00 0.00 H new ATOM 0 HG23 ILE A 18 19.010 6.118 -9.580 1.00 0.00 H new ATOM 0 HD11 ILE A 18 22.355 4.067 -8.096 1.00 0.00 H new ATOM 0 HD12 ILE A 18 22.969 5.228 -9.297 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.630 5.688 -8.219 1.00 0.00 H new ATOM 296 N LYS A 19 20.456 2.593 -12.215 1.00 0.00 N ATOM 297 CA LYS A 19 21.157 1.481 -12.918 1.00 0.00 C ATOM 298 C LYS A 19 20.176 0.343 -13.213 1.00 0.00 C ATOM 299 O LYS A 19 20.503 -0.818 -13.062 1.00 0.00 O ATOM 300 CB LYS A 19 22.239 1.018 -11.942 1.00 0.00 C ATOM 301 CG LYS A 19 23.450 1.947 -12.043 1.00 0.00 C ATOM 302 CD LYS A 19 24.180 1.691 -13.363 1.00 0.00 C ATOM 303 CE LYS A 19 25.679 1.925 -13.173 1.00 0.00 C ATOM 304 NZ LYS A 19 26.287 1.617 -14.498 1.00 0.00 N1+ ATOM 0 H LYS A 19 19.923 2.317 -11.391 1.00 0.00 H new ATOM 0 HA LYS A 19 21.577 1.794 -13.874 1.00 0.00 H new ATOM 0 HB2 LYS A 19 21.850 1.020 -10.924 1.00 0.00 H new ATOM 0 HB3 LYS A 19 22.534 -0.007 -12.169 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.129 2.987 -11.988 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.124 1.776 -11.203 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.001 0.669 -13.697 1.00 0.00 H new ATOM 0 HD3 LYS A 19 23.794 2.353 -14.138 1.00 0.00 H new ATOM 0 HE2 LYS A 19 25.883 2.953 -12.874 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.084 1.280 -12.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 27.317 1.755 -14.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 26.082 0.630 -14.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 25.888 2.251 -15.219 1.00 0.00 H new HETATM 318 N NH2 A 20 18.975 0.630 -13.633 1.00 0.00 N TER 321 NH2 A 20