USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=2 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 Set 1.1: A 15 LYS NZ :NH3+ -148:sc= 0.543 (180deg=0.0764) USER MOD Set 1.2: A 16 ASN : amide:sc= -0.212 K(o=0.33,f=-0.28) USER MOD Single : A 1 LYS N :NH3+ -173:sc= 0 (180deg=-0.0718) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.675 -1.744 14.200 1.00 0.00 N ATOM 2 CA LYS A 1 16.225 -1.651 15.620 1.00 0.00 C ATOM 3 C LYS A 1 14.720 -1.373 15.680 1.00 0.00 C ATOM 4 O LYS A 1 14.018 -1.895 16.523 1.00 0.00 O ATOM 5 CB LYS A 1 17.011 -0.479 16.209 1.00 0.00 C ATOM 6 CG LYS A 1 17.101 -0.637 17.729 1.00 0.00 C ATOM 7 CD LYS A 1 18.402 -1.356 18.090 1.00 0.00 C ATOM 8 CE LYS A 1 18.163 -2.868 18.116 1.00 0.00 C ATOM 9 NZ LYS A 1 18.896 -3.354 19.318 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 17.669 -2.049 14.170 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.085 -2.435 13.693 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.585 -0.813 13.746 1.00 0.00 H new ATOM 0 HA LYS A 1 16.399 -2.576 16.170 1.00 0.00 H new ATOM 0 HB2 LYS A 1 18.011 -0.444 15.777 1.00 0.00 H new ATOM 0 HB3 LYS A 1 16.522 0.463 15.959 1.00 0.00 H new ATOM 0 HG2 LYS A 1 17.068 0.341 18.210 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.246 -1.203 18.098 1.00 0.00 H new ATOM 0 HD2 LYS A 1 19.177 -1.113 17.364 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.759 -1.017 19.063 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.100 -3.098 18.182 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.536 -3.342 17.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.779 -4.384 19.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 19.907 -3.127 19.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 18.515 -2.891 20.168 1.00 0.00 H new ATOM 25 N ILE A 2 14.222 -0.556 14.791 1.00 0.00 N ATOM 26 CA ILE A 2 12.762 -0.245 14.794 1.00 0.00 C ATOM 27 C ILE A 2 12.096 -0.790 13.525 1.00 0.00 C ATOM 28 O ILE A 2 10.890 -0.925 13.456 1.00 0.00 O ATOM 29 CB ILE A 2 12.681 1.285 14.838 1.00 0.00 C ATOM 30 CG1 ILE A 2 11.211 1.718 14.819 1.00 0.00 C ATOM 31 CG2 ILE A 2 13.404 1.879 13.624 1.00 0.00 C ATOM 32 CD1 ILE A 2 11.123 3.233 15.015 1.00 0.00 C ATOM 0 H ILE A 2 14.763 -0.090 14.062 1.00 0.00 H new ATOM 0 HA ILE A 2 12.245 -0.703 15.638 1.00 0.00 H new ATOM 0 HB ILE A 2 13.157 1.644 15.750 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.750 1.436 13.873 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.660 1.206 15.608 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.343 2.967 13.661 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.450 1.573 13.638 1.00 0.00 H new ATOM 0 HG23 ILE A 2 12.934 1.520 12.709 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.078 3.542 15.002 1.00 0.00 H new ATOM 0 HD12 ILE A 2 11.569 3.502 15.973 1.00 0.00 H new ATOM 0 HD13 ILE A 2 11.660 3.736 14.211 1.00 0.00 H new ATOM 44 N PHE A 3 12.871 -1.102 12.519 1.00 0.00 N ATOM 45 CA PHE A 3 12.281 -1.636 11.256 1.00 0.00 C ATOM 46 C PHE A 3 13.139 -2.786 10.717 1.00 0.00 C ATOM 47 O PHE A 3 14.341 -2.810 10.891 1.00 0.00 O ATOM 48 CB PHE A 3 12.291 -0.454 10.287 1.00 0.00 C ATOM 49 CG PHE A 3 11.070 0.403 10.526 1.00 0.00 C ATOM 50 CD1 PHE A 3 11.217 1.768 10.803 1.00 0.00 C ATOM 51 CD2 PHE A 3 9.791 -0.166 10.470 1.00 0.00 C ATOM 52 CE1 PHE A 3 10.086 2.563 11.025 1.00 0.00 C ATOM 53 CE2 PHE A 3 8.661 0.630 10.691 1.00 0.00 C ATOM 54 CZ PHE A 3 8.809 1.994 10.969 1.00 0.00 C ATOM 0 H PHE A 3 13.887 -1.010 12.518 1.00 0.00 H new ATOM 0 HA PHE A 3 11.277 -2.034 11.402 1.00 0.00 H new ATOM 0 HB2 PHE A 3 13.196 0.137 10.427 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.301 -0.813 9.258 1.00 0.00 H new ATOM 0 HD1 PHE A 3 12.203 2.207 10.845 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.677 -1.218 10.256 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.199 3.615 11.239 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.675 0.192 10.647 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.937 2.608 11.140 1.00 0.00 H new ATOM 64 N GLY A 4 12.526 -3.740 10.067 1.00 0.00 N ATOM 65 CA GLY A 4 13.299 -4.892 9.520 1.00 0.00 C ATOM 66 C GLY A 4 14.023 -4.472 8.238 1.00 0.00 C ATOM 67 O GLY A 4 14.895 -3.625 8.256 1.00 0.00 O ATOM 0 H GLY A 4 11.522 -3.770 9.891 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.021 -5.240 10.259 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.628 -5.726 9.313 1.00 0.00 H new ATOM 71 N ALA A 5 13.671 -5.062 7.126 1.00 0.00 N ATOM 72 CA ALA A 5 14.339 -4.705 5.840 1.00 0.00 C ATOM 73 C ALA A 5 13.650 -3.499 5.193 1.00 0.00 C ATOM 74 O ALA A 5 13.266 -3.536 4.041 1.00 0.00 O ATOM 75 CB ALA A 5 14.188 -5.946 4.960 1.00 0.00 C ATOM 0 H ALA A 5 12.948 -5.778 7.053 1.00 0.00 H new ATOM 0 HA ALA A 5 15.384 -4.428 5.983 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.655 -5.765 3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.671 -6.795 5.443 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.130 -6.164 4.817 1.00 0.00 H new ATOM 81 N ILE A 6 13.496 -2.431 5.927 1.00 0.00 N ATOM 82 CA ILE A 6 12.834 -1.219 5.362 1.00 0.00 C ATOM 83 C ILE A 6 13.891 -0.248 4.822 1.00 0.00 C ATOM 84 O ILE A 6 13.728 0.341 3.772 1.00 0.00 O ATOM 85 CB ILE A 6 12.080 -0.603 6.545 1.00 0.00 C ATOM 86 CG1 ILE A 6 10.850 -1.458 6.862 1.00 0.00 C ATOM 87 CG2 ILE A 6 11.629 0.819 6.199 1.00 0.00 C ATOM 88 CD1 ILE A 6 11.272 -2.681 7.680 1.00 0.00 C ATOM 0 H ILE A 6 13.801 -2.345 6.897 1.00 0.00 H new ATOM 0 HA ILE A 6 12.167 -1.451 4.531 1.00 0.00 H new ATOM 0 HB ILE A 6 12.742 -0.568 7.410 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.120 -0.870 7.418 1.00 0.00 H new ATOM 0 HG13 ILE A 6 10.367 -1.775 5.938 1.00 0.00 H new ATOM 0 HG21 ILE A 6 11.094 1.247 7.047 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.501 1.432 5.973 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.970 0.791 5.331 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.395 -3.288 7.905 1.00 0.00 H new ATOM 0 HD12 ILE A 6 11.986 -3.273 7.108 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.735 -2.354 8.611 1.00 0.00 H new ATOM 100 N TRP A 7 14.968 -0.078 5.537 1.00 0.00 N ATOM 101 CA TRP A 7 16.037 0.857 5.075 1.00 0.00 C ATOM 102 C TRP A 7 16.693 0.342 3.782 1.00 0.00 C ATOM 103 O TRP A 7 16.843 1.093 2.840 1.00 0.00 O ATOM 104 CB TRP A 7 17.056 0.915 6.218 1.00 0.00 C ATOM 105 CG TRP A 7 16.362 1.276 7.492 1.00 0.00 C ATOM 106 CD1 TRP A 7 16.013 0.400 8.462 1.00 0.00 C ATOM 107 CD2 TRP A 7 15.924 2.587 7.951 1.00 0.00 C ATOM 108 NE1 TRP A 7 15.393 1.089 9.486 1.00 0.00 N ATOM 109 CE2 TRP A 7 15.313 2.440 9.218 1.00 0.00 C ATOM 110 CE3 TRP A 7 15.998 3.878 7.395 1.00 0.00 C ATOM 111 CZ2 TRP A 7 14.792 3.534 9.910 1.00 0.00 C ATOM 112 CZ3 TRP A 7 15.476 4.980 8.090 1.00 0.00 C ATOM 113 CH2 TRP A 7 14.874 4.809 9.345 1.00 0.00 C ATOM 0 H TRP A 7 15.156 -0.546 6.423 1.00 0.00 H new ATOM 0 HA TRP A 7 15.635 1.844 4.845 1.00 0.00 H new ATOM 0 HB2 TRP A 7 17.554 -0.049 6.324 1.00 0.00 H new ATOM 0 HB3 TRP A 7 17.829 1.650 5.992 1.00 0.00 H new ATOM 0 HD1 TRP A 7 16.190 -0.665 8.439 1.00 0.00 H new ATOM 0 HE1 TRP A 7 15.038 0.652 10.337 1.00 0.00 H new ATOM 0 HE3 TRP A 7 16.459 4.021 6.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 14.329 3.396 10.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 15.538 5.967 7.655 1.00 0.00 H new ATOM 0 HH2 TRP A 7 14.474 5.662 9.874 1.00 0.00 H new ATOM 124 N PRO A 8 17.072 -0.919 3.769 1.00 0.00 N ATOM 125 CA PRO A 8 17.716 -1.487 2.557 1.00 0.00 C ATOM 126 C PRO A 8 16.719 -1.538 1.396 1.00 0.00 C ATOM 127 O PRO A 8 17.097 -1.494 0.242 1.00 0.00 O ATOM 128 CB PRO A 8 18.131 -2.895 2.978 1.00 0.00 C ATOM 129 CG PRO A 8 17.297 -3.218 4.177 1.00 0.00 C ATOM 130 CD PRO A 8 16.943 -1.916 4.842 1.00 0.00 C ATOM 0 HA PRO A 8 18.561 -0.892 2.211 1.00 0.00 H new ATOM 0 HB2 PRO A 8 17.957 -3.611 2.175 1.00 0.00 H new ATOM 0 HB3 PRO A 8 19.194 -2.936 3.217 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.396 -3.757 3.884 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.845 -3.863 4.864 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.931 -1.937 5.247 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.614 -1.697 5.672 1.00 0.00 H new ATOM 138 N LEU A 9 15.450 -1.633 1.691 1.00 0.00 N ATOM 139 CA LEU A 9 14.431 -1.689 0.601 1.00 0.00 C ATOM 140 C LEU A 9 14.469 -0.401 -0.227 1.00 0.00 C ATOM 141 O LEU A 9 14.344 -0.426 -1.437 1.00 0.00 O ATOM 142 CB LEU A 9 13.087 -1.824 1.318 1.00 0.00 C ATOM 143 CG LEU A 9 11.966 -1.949 0.284 1.00 0.00 C ATOM 144 CD1 LEU A 9 11.964 -3.364 -0.298 1.00 0.00 C ATOM 145 CD2 LEU A 9 10.620 -1.674 0.957 1.00 0.00 C ATOM 0 H LEU A 9 15.075 -1.674 2.638 1.00 0.00 H new ATOM 0 HA LEU A 9 14.610 -2.515 -0.087 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.096 -2.699 1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.914 -0.956 1.954 1.00 0.00 H new ATOM 0 HG LEU A 9 12.128 -1.227 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.166 -3.453 -1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.923 -3.562 -0.777 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.802 -4.086 0.502 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.821 -1.763 0.221 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.459 -2.397 1.757 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.620 -0.666 1.373 1.00 0.00 H new ATOM 157 N ALA A 10 14.642 0.724 0.415 1.00 0.00 N ATOM 158 CA ALA A 10 14.687 2.015 -0.333 1.00 0.00 C ATOM 159 C ALA A 10 15.956 2.093 -1.190 1.00 0.00 C ATOM 160 O ALA A 10 16.040 2.873 -2.119 1.00 0.00 O ATOM 161 CB ALA A 10 14.702 3.098 0.745 1.00 0.00 C ATOM 0 H ALA A 10 14.754 0.805 1.426 1.00 0.00 H new ATOM 0 HA ALA A 10 13.841 2.125 -1.012 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.735 4.080 0.274 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.801 3.018 1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.580 2.970 1.378 1.00 0.00 H new ATOM 167 N LEU A 11 16.944 1.293 -0.884 1.00 0.00 N ATOM 168 CA LEU A 11 18.205 1.321 -1.677 1.00 0.00 C ATOM 169 C LEU A 11 18.134 0.284 -2.807 1.00 0.00 C ATOM 170 O LEU A 11 18.788 0.415 -3.823 1.00 0.00 O ATOM 171 CB LEU A 11 19.301 0.976 -0.657 1.00 0.00 C ATOM 172 CG LEU A 11 20.515 0.352 -1.353 1.00 0.00 C ATOM 173 CD1 LEU A 11 21.075 1.325 -2.397 1.00 0.00 C ATOM 174 CD2 LEU A 11 21.593 0.046 -0.311 1.00 0.00 C ATOM 0 H LEU A 11 16.930 0.621 -0.117 1.00 0.00 H new ATOM 0 HA LEU A 11 18.392 2.281 -2.158 1.00 0.00 H new ATOM 0 HB2 LEU A 11 19.605 1.877 -0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.907 0.284 0.087 1.00 0.00 H new ATOM 0 HG LEU A 11 20.211 -0.569 -1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.938 0.875 -2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.308 1.543 -3.140 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.378 2.250 -1.907 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.459 -0.398 -0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.892 0.969 0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 11 21.198 -0.651 0.428 1.00 0.00 H new ATOM 186 N GLY A 12 17.347 -0.745 -2.635 1.00 0.00 N ATOM 187 CA GLY A 12 17.234 -1.789 -3.694 1.00 0.00 C ATOM 188 C GLY A 12 16.519 -1.208 -4.915 1.00 0.00 C ATOM 189 O GLY A 12 16.725 -1.644 -6.030 1.00 0.00 O ATOM 0 H GLY A 12 16.777 -0.907 -1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.225 -2.144 -3.976 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.684 -2.649 -3.313 1.00 0.00 H new ATOM 193 N ALA A 13 15.677 -0.229 -4.714 1.00 0.00 N ATOM 194 CA ALA A 13 14.946 0.378 -5.865 1.00 0.00 C ATOM 195 C ALA A 13 15.804 1.460 -6.528 1.00 0.00 C ATOM 196 O ALA A 13 15.712 1.695 -7.717 1.00 0.00 O ATOM 197 CB ALA A 13 13.686 0.993 -5.253 1.00 0.00 C ATOM 0 H ALA A 13 15.464 0.177 -3.803 1.00 0.00 H new ATOM 0 HA ALA A 13 14.710 -0.355 -6.636 1.00 0.00 H new ATOM 0 HB1 ALA A 13 13.092 1.461 -6.038 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.098 0.213 -4.770 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.969 1.744 -4.515 1.00 0.00 H new ATOM 203 N LEU A 14 16.636 2.120 -5.767 1.00 0.00 N ATOM 204 CA LEU A 14 17.498 3.189 -6.354 1.00 0.00 C ATOM 205 C LEU A 14 18.470 2.586 -7.373 1.00 0.00 C ATOM 206 O LEU A 14 18.654 3.110 -8.453 1.00 0.00 O ATOM 207 CB LEU A 14 18.263 3.783 -5.170 1.00 0.00 C ATOM 208 CG LEU A 14 17.662 5.140 -4.799 1.00 0.00 C ATOM 209 CD1 LEU A 14 16.300 4.932 -4.134 1.00 0.00 C ATOM 210 CD2 LEU A 14 18.598 5.863 -3.828 1.00 0.00 C ATOM 0 H LEU A 14 16.756 1.966 -4.766 1.00 0.00 H new ATOM 0 HA LEU A 14 16.914 3.944 -6.880 1.00 0.00 H new ATOM 0 HB2 LEU A 14 18.214 3.107 -4.316 1.00 0.00 H new ATOM 0 HB3 LEU A 14 19.316 3.898 -5.426 1.00 0.00 H new ATOM 0 HG LEU A 14 17.537 5.740 -5.700 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.873 5.899 -3.870 1.00 0.00 H new ATOM 0 HD12 LEU A 14 15.633 4.417 -4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.423 4.332 -3.233 1.00 0.00 H new ATOM 0 HD21 LEU A 14 18.171 6.830 -3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.722 5.262 -2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 14 19.568 6.012 -4.301 1.00 0.00 H new ATOM 222 N LYS A 15 19.096 1.490 -7.033 1.00 0.00 N ATOM 223 CA LYS A 15 20.060 0.855 -7.981 1.00 0.00 C ATOM 224 C LYS A 15 19.324 0.309 -9.208 1.00 0.00 C ATOM 225 O LYS A 15 19.889 0.190 -10.277 1.00 0.00 O ATOM 226 CB LYS A 15 20.713 -0.283 -7.189 1.00 0.00 C ATOM 227 CG LYS A 15 19.639 -1.267 -6.710 1.00 0.00 C ATOM 228 CD LYS A 15 19.636 -2.509 -7.609 1.00 0.00 C ATOM 229 CE LYS A 15 19.838 -3.763 -6.753 1.00 0.00 C ATOM 230 NZ LYS A 15 18.479 -4.112 -6.254 1.00 0.00 N1+ ATOM 0 H LYS A 15 18.982 1.007 -6.142 1.00 0.00 H new ATOM 0 HA LYS A 15 20.799 1.566 -8.351 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.441 -0.801 -7.813 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.256 0.121 -6.334 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.831 -1.555 -5.677 1.00 0.00 H new ATOM 0 HG3 LYS A 15 18.660 -0.789 -6.731 1.00 0.00 H new ATOM 0 HD2 LYS A 15 18.693 -2.575 -8.152 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.428 -2.433 -8.354 1.00 0.00 H new ATOM 0 HE2 LYS A 15 20.264 -4.577 -7.340 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.524 -3.571 -5.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.556 -4.548 -5.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 17.901 -3.250 -6.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 18.030 -4.782 -6.910 1.00 0.00 H new ATOM 244 N ASN A 16 18.069 -0.023 -9.065 1.00 0.00 N ATOM 245 CA ASN A 16 17.301 -0.562 -10.227 1.00 0.00 C ATOM 246 C ASN A 16 17.198 0.489 -11.337 1.00 0.00 C ATOM 247 O ASN A 16 16.961 0.168 -12.485 1.00 0.00 O ATOM 248 CB ASN A 16 15.913 -0.888 -9.672 1.00 0.00 C ATOM 249 CG ASN A 16 15.821 -2.386 -9.378 1.00 0.00 C ATOM 250 OD1 ASN A 16 15.269 -3.138 -10.158 1.00 0.00 O ATOM 251 ND2 ASN A 16 16.340 -2.855 -8.277 1.00 0.00 N ATOM 0 H ASN A 16 17.542 0.055 -8.195 1.00 0.00 H new ATOM 0 HA ASN A 16 17.784 -1.436 -10.664 1.00 0.00 H new ATOM 0 HB2 ASN A 16 15.730 -0.316 -8.762 1.00 0.00 H new ATOM 0 HB3 ASN A 16 15.145 -0.600 -10.390 1.00 0.00 H new ATOM 0 HD21 ASN A 16 16.283 -3.852 -8.071 1.00 0.00 H new ATOM 0 HD22 ASN A 16 16.803 -2.224 -7.623 1.00 0.00 H new ATOM 258 N LEU A 17 17.370 1.742 -11.006 1.00 0.00 N ATOM 259 CA LEU A 17 17.275 2.809 -12.046 1.00 0.00 C ATOM 260 C LEU A 17 18.668 3.181 -12.558 1.00 0.00 C ATOM 261 O LEU A 17 18.983 2.998 -13.718 1.00 0.00 O ATOM 262 CB LEU A 17 16.631 4.006 -11.338 1.00 0.00 C ATOM 263 CG LEU A 17 15.323 3.572 -10.673 1.00 0.00 C ATOM 264 CD1 LEU A 17 14.725 4.750 -9.902 1.00 0.00 C ATOM 265 CD2 LEU A 17 14.331 3.110 -11.745 1.00 0.00 C ATOM 0 H LEU A 17 17.572 2.072 -10.062 1.00 0.00 H new ATOM 0 HA LEU A 17 16.694 2.485 -12.910 1.00 0.00 H new ATOM 0 HB2 LEU A 17 17.314 4.408 -10.590 1.00 0.00 H new ATOM 0 HB3 LEU A 17 16.438 4.804 -12.055 1.00 0.00 H new ATOM 0 HG LEU A 17 15.524 2.751 -9.985 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.793 4.440 -9.429 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.429 5.079 -9.137 1.00 0.00 H new ATOM 0 HD13 LEU A 17 14.526 5.572 -10.590 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.400 2.801 -11.270 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.132 3.931 -12.434 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.754 2.269 -12.294 1.00 0.00 H new ATOM 277 N ILE A 18 19.503 3.708 -11.702 1.00 0.00 N ATOM 278 CA ILE A 18 20.876 4.100 -12.139 1.00 0.00 C ATOM 279 C ILE A 18 21.730 2.856 -12.405 1.00 0.00 C ATOM 280 O ILE A 18 22.642 2.878 -13.209 1.00 0.00 O ATOM 281 CB ILE A 18 21.454 4.912 -10.974 1.00 0.00 C ATOM 282 CG1 ILE A 18 21.558 4.030 -9.725 1.00 0.00 C ATOM 283 CG2 ILE A 18 20.544 6.106 -10.679 1.00 0.00 C ATOM 284 CD1 ILE A 18 22.280 4.798 -8.616 1.00 0.00 C ATOM 0 H ILE A 18 19.294 3.884 -10.719 1.00 0.00 H new ATOM 0 HA ILE A 18 20.860 4.674 -13.065 1.00 0.00 H new ATOM 0 HB ILE A 18 22.447 5.269 -11.246 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.563 3.737 -9.390 1.00 0.00 H new ATOM 0 HG13 ILE A 18 22.099 3.113 -9.958 1.00 0.00 H new ATOM 0 HG21 ILE A 18 20.957 6.682 -9.851 1.00 0.00 H new ATOM 0 HG22 ILE A 18 20.477 6.740 -11.563 1.00 0.00 H new ATOM 0 HG23 ILE A 18 19.549 5.748 -10.412 1.00 0.00 H new ATOM 0 HD11 ILE A 18 22.354 4.171 -7.728 1.00 0.00 H new ATOM 0 HD12 ILE A 18 23.280 5.069 -8.953 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.721 5.702 -8.376 1.00 0.00 H new ATOM 296 N LYS A 19 21.443 1.772 -11.733 1.00 0.00 N ATOM 297 CA LYS A 19 22.239 0.529 -11.943 1.00 0.00 C ATOM 298 C LYS A 19 21.337 -0.598 -12.453 1.00 0.00 C ATOM 299 O LYS A 19 21.621 -1.763 -12.253 1.00 0.00 O ATOM 300 CB LYS A 19 22.802 0.184 -10.564 1.00 0.00 C ATOM 301 CG LYS A 19 24.048 1.030 -10.294 1.00 0.00 C ATOM 302 CD LYS A 19 25.298 0.242 -10.689 1.00 0.00 C ATOM 303 CE LYS A 19 26.531 1.136 -10.551 1.00 0.00 C ATOM 304 NZ LYS A 19 27.492 0.624 -11.567 1.00 0.00 N1+ ATOM 0 H LYS A 19 20.691 1.695 -11.048 1.00 0.00 H new ATOM 0 HA LYS A 19 23.027 0.663 -12.684 1.00 0.00 H new ATOM 0 HB2 LYS A 19 22.051 0.369 -9.796 1.00 0.00 H new ATOM 0 HB3 LYS A 19 23.052 -0.876 -10.516 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.998 1.960 -10.860 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.095 1.301 -9.239 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.401 -0.638 -10.054 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.207 -0.114 -11.715 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.283 2.182 -10.733 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.950 1.078 -9.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 28.365 1.188 -11.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 27.714 -0.371 -11.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 27.068 0.698 -12.514 1.00 0.00 H new HETATM 318 N NH2 A 20 20.250 -0.298 -13.109 1.00 0.00 N TER 321 NH2 A 20