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+ -172:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 ASN : amide:sc= 0.614 K(o=0.61,f=-0.013) USER MOD Single : A 1 LYS N :NH3+ 145:sc= 0.0421 (180deg=-0.641) 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 12.833 -3.010 18.758 1.00 0.00 N ATOM 2 CA LYS A 1 12.914 -2.593 17.326 1.00 0.00 C ATOM 3 C LYS A 1 11.553 -2.765 16.646 1.00 0.00 C ATOM 4 O LYS A 1 10.728 -3.546 17.079 1.00 0.00 O ATOM 5 CB LYS A 1 13.955 -3.524 16.697 1.00 0.00 C ATOM 6 CG LYS A 1 13.529 -4.982 16.886 1.00 0.00 C ATOM 7 CD LYS A 1 13.892 -5.788 15.635 1.00 0.00 C ATOM 8 CE LYS A 1 12.825 -6.858 15.386 1.00 0.00 C ATOM 9 NZ LYS A 1 13.590 -8.098 15.078 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 13.730 -3.453 19.042 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.656 -2.176 19.353 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.057 -3.692 18.878 1.00 0.00 H new ATOM 0 HA LYS A 1 13.190 -1.544 17.217 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.061 -3.301 15.635 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.929 -3.358 17.156 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.023 -5.406 17.760 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.456 -5.037 17.068 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.966 -5.126 14.772 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.868 -6.256 15.762 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.189 -6.993 16.261 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.173 -6.580 14.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.927 -8.878 14.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.181 -7.941 14.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.197 -8.341 15.887 1.00 0.00 H new ATOM 25 N ILE A 2 11.314 -2.041 15.585 1.00 0.00 N ATOM 26 CA ILE A 2 10.005 -2.162 14.876 1.00 0.00 C ATOM 27 C ILE A 2 10.224 -2.595 13.422 1.00 0.00 C ATOM 28 O ILE A 2 9.404 -3.279 12.841 1.00 0.00 O ATOM 29 CB ILE A 2 9.381 -0.764 14.935 1.00 0.00 C ATOM 30 CG1 ILE A 2 10.369 0.272 14.391 1.00 0.00 C ATOM 31 CG2 ILE A 2 9.037 -0.420 16.386 1.00 0.00 C ATOM 32 CD1 ILE A 2 9.658 1.616 14.221 1.00 0.00 C ATOM 0 H ILE A 2 11.967 -1.372 15.178 1.00 0.00 H new ATOM 0 HA ILE A 2 9.360 -2.911 15.335 1.00 0.00 H new ATOM 0 HB ILE A 2 8.475 -0.752 14.328 1.00 0.00 H new ATOM 0 HG12 ILE A 2 11.213 0.379 15.073 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.772 -0.062 13.435 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.593 0.575 16.429 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.328 -1.151 16.775 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.945 -0.438 16.989 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.361 2.353 13.834 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.829 1.503 13.522 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.276 1.950 15.186 1.00 0.00 H new ATOM 44 N PHE A 3 11.324 -2.207 12.831 1.00 0.00 N ATOM 45 CA PHE A 3 11.594 -2.603 11.416 1.00 0.00 C ATOM 46 C PHE A 3 12.961 -3.284 11.314 1.00 0.00 C ATOM 47 O PHE A 3 13.775 -3.199 12.212 1.00 0.00 O ATOM 48 CB PHE A 3 11.585 -1.293 10.623 1.00 0.00 C ATOM 49 CG PHE A 3 10.245 -0.610 10.780 1.00 0.00 C ATOM 50 CD1 PHE A 3 10.187 0.738 11.157 1.00 0.00 C ATOM 51 CD2 PHE A 3 9.063 -1.322 10.545 1.00 0.00 C ATOM 52 CE1 PHE A 3 8.947 1.371 11.301 1.00 0.00 C ATOM 53 CE2 PHE A 3 7.822 -0.689 10.688 1.00 0.00 C ATOM 54 CZ PHE A 3 7.764 0.659 11.066 1.00 0.00 C ATOM 0 H PHE A 3 12.047 -1.634 13.266 1.00 0.00 H new ATOM 0 HA PHE A 3 10.855 -3.309 11.037 1.00 0.00 H new ATOM 0 HB2 PHE A 3 12.381 -0.638 10.976 1.00 0.00 H new ATOM 0 HB3 PHE A 3 11.781 -1.493 9.570 1.00 0.00 H new ATOM 0 HD1 PHE A 3 11.099 1.289 11.336 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.108 -2.361 10.253 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.902 2.410 11.594 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.911 -1.239 10.507 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.808 1.149 11.176 1.00 0.00 H new ATOM 64 N GLY A 4 13.217 -3.966 10.228 1.00 0.00 N ATOM 65 CA GLY A 4 14.532 -4.656 10.074 1.00 0.00 C ATOM 66 C GLY A 4 15.081 -4.422 8.666 1.00 0.00 C ATOM 67 O GLY A 4 16.230 -4.065 8.492 1.00 0.00 O ATOM 0 H GLY A 4 12.574 -4.075 9.443 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.238 -4.282 10.816 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.415 -5.724 10.255 1.00 0.00 H new ATOM 71 N ALA A 5 14.274 -4.623 7.658 1.00 0.00 N ATOM 72 CA ALA A 5 14.758 -4.416 6.262 1.00 0.00 C ATOM 73 C ALA A 5 13.870 -3.407 5.528 1.00 0.00 C ATOM 74 O ALA A 5 13.564 -3.571 4.362 1.00 0.00 O ATOM 75 CB ALA A 5 14.662 -5.791 5.603 1.00 0.00 C ATOM 0 H ALA A 5 13.302 -4.921 7.741 1.00 0.00 H new ATOM 0 HA ALA A 5 15.772 -4.018 6.236 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.001 -5.724 4.569 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.289 -6.499 6.145 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.627 -6.133 5.623 1.00 0.00 H new ATOM 81 N ILE A 6 13.460 -2.361 6.196 1.00 0.00 N ATOM 82 CA ILE A 6 12.597 -1.342 5.529 1.00 0.00 C ATOM 83 C ILE A 6 13.460 -0.245 4.903 1.00 0.00 C ATOM 84 O ILE A 6 13.055 0.428 3.975 1.00 0.00 O ATOM 85 CB ILE A 6 11.714 -0.765 6.637 1.00 0.00 C ATOM 86 CG1 ILE A 6 12.572 -0.048 7.681 1.00 0.00 C ATOM 87 CG2 ILE A 6 10.945 -1.896 7.316 1.00 0.00 C ATOM 88 CD1 ILE A 6 11.674 0.844 8.542 1.00 0.00 C ATOM 0 H ILE A 6 13.685 -2.168 7.172 1.00 0.00 H new ATOM 0 HA ILE A 6 12.001 -1.776 4.726 1.00 0.00 H new ATOM 0 HB ILE A 6 11.018 -0.052 6.195 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.089 -0.776 8.306 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.338 0.552 7.190 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.316 -1.485 8.106 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.320 -2.404 6.581 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.649 -2.608 7.747 1.00 0.00 H new ATOM 0 HD11 ILE A 6 12.280 1.358 9.288 1.00 0.00 H new ATOM 0 HD12 ILE A 6 11.177 1.579 7.909 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.925 0.231 9.043 1.00 0.00 H new ATOM 100 N TRP A 7 14.645 -0.059 5.415 1.00 0.00 N ATOM 101 CA TRP A 7 15.545 0.998 4.867 1.00 0.00 C ATOM 102 C TRP A 7 16.344 0.448 3.677 1.00 0.00 C ATOM 103 O TRP A 7 16.438 1.099 2.655 1.00 0.00 O ATOM 104 CB TRP A 7 16.466 1.394 6.030 1.00 0.00 C ATOM 105 CG TRP A 7 15.661 1.473 7.291 1.00 0.00 C ATOM 106 CD1 TRP A 7 15.556 0.486 8.211 1.00 0.00 C ATOM 107 CD2 TRP A 7 14.833 2.570 7.772 1.00 0.00 C ATOM 108 NE1 TRP A 7 14.719 0.910 9.227 1.00 0.00 N ATOM 109 CE2 TRP A 7 14.249 2.187 9.001 1.00 0.00 C ATOM 110 CE3 TRP A 7 14.536 3.849 7.266 1.00 0.00 C ATOM 111 CZ2 TRP A 7 13.398 3.038 9.703 1.00 0.00 C ATOM 112 CZ3 TRP A 7 13.680 4.710 7.972 1.00 0.00 C ATOM 113 CH2 TRP A 7 13.112 4.305 9.187 1.00 0.00 C ATOM 0 H TRP A 7 15.031 -0.595 6.192 1.00 0.00 H new ATOM 0 HA TRP A 7 14.993 1.861 4.494 1.00 0.00 H new ATOM 0 HB2 TRP A 7 17.267 0.663 6.141 1.00 0.00 H new ATOM 0 HB3 TRP A 7 16.938 2.355 5.825 1.00 0.00 H new ATOM 0 HD1 TRP A 7 16.046 -0.475 8.160 1.00 0.00 H new ATOM 0 HE1 TRP A 7 14.479 0.347 10.043 1.00 0.00 H new ATOM 0 HE3 TRP A 7 14.969 4.170 6.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 12.963 2.721 10.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 13.458 5.690 7.576 1.00 0.00 H new ATOM 0 HH2 TRP A 7 12.454 4.971 9.724 1.00 0.00 H new ATOM 124 N PRO A 8 16.881 -0.741 3.829 1.00 0.00 N ATOM 125 CA PRO A 8 17.650 -1.355 2.721 1.00 0.00 C ATOM 126 C PRO A 8 16.716 -1.645 1.540 1.00 0.00 C ATOM 127 O PRO A 8 17.154 -1.812 0.419 1.00 0.00 O ATOM 128 CB PRO A 8 18.200 -2.658 3.308 1.00 0.00 C ATOM 129 CG PRO A 8 17.968 -2.573 4.785 1.00 0.00 C ATOM 130 CD PRO A 8 16.835 -1.611 5.008 1.00 0.00 C ATOM 0 HA PRO A 8 18.444 -0.708 2.348 1.00 0.00 H new ATOM 0 HB2 PRO A 8 17.692 -3.523 2.882 1.00 0.00 H new ATOM 0 HB3 PRO A 8 19.261 -2.770 3.085 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.724 -3.554 5.192 1.00 0.00 H new ATOM 0 HG3 PRO A 8 18.868 -2.231 5.296 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.879 -2.129 5.086 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.967 -1.044 5.930 1.00 0.00 H new ATOM 138 N LEU A 9 15.427 -1.706 1.784 1.00 0.00 N ATOM 139 CA LEU A 9 14.473 -1.984 0.672 1.00 0.00 C ATOM 140 C LEU A 9 14.309 -0.740 -0.206 1.00 0.00 C ATOM 141 O LEU A 9 14.197 -0.832 -1.413 1.00 0.00 O ATOM 142 CB LEU A 9 13.151 -2.335 1.359 1.00 0.00 C ATOM 143 CG LEU A 9 12.187 -2.936 0.334 1.00 0.00 C ATOM 144 CD1 LEU A 9 11.357 -4.036 0.998 1.00 0.00 C ATOM 145 CD2 LEU A 9 11.254 -1.842 -0.192 1.00 0.00 C ATOM 0 H LEU A 9 15.000 -1.576 2.701 1.00 0.00 H new ATOM 0 HA LEU A 9 14.819 -2.788 0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.326 -3.044 2.168 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.713 -1.443 1.806 1.00 0.00 H new ATOM 0 HG LEU A 9 12.756 -3.359 -0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.670 -4.464 0.268 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.020 -4.816 1.373 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.789 -3.613 1.826 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.567 -2.270 -0.922 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.686 -1.419 0.636 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.844 -1.057 -0.665 1.00 0.00 H new ATOM 157 N ALA A 10 14.298 0.422 0.391 1.00 0.00 N ATOM 158 CA ALA A 10 14.143 1.673 -0.408 1.00 0.00 C ATOM 159 C ALA A 10 15.422 1.952 -1.202 1.00 0.00 C ATOM 160 O ALA A 10 15.381 2.252 -2.380 1.00 0.00 O ATOM 161 CB ALA A 10 13.899 2.777 0.622 1.00 0.00 C ATOM 0 H ALA A 10 14.390 0.559 1.398 1.00 0.00 H new ATOM 0 HA ALA A 10 13.328 1.604 -1.129 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.775 3.731 0.110 1.00 0.00 H new ATOM 0 HB2 ALA A 10 12.998 2.551 1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.751 2.837 1.300 1.00 0.00 H new ATOM 167 N LEU A 11 16.559 1.855 -0.565 1.00 0.00 N ATOM 168 CA LEU A 11 17.843 2.112 -1.281 1.00 0.00 C ATOM 169 C LEU A 11 18.031 1.092 -2.407 1.00 0.00 C ATOM 170 O LEU A 11 18.686 1.359 -3.396 1.00 0.00 O ATOM 171 CB LEU A 11 18.932 1.947 -0.219 1.00 0.00 C ATOM 172 CG LEU A 11 18.850 3.101 0.781 1.00 0.00 C ATOM 173 CD1 LEU A 11 19.269 2.609 2.167 1.00 0.00 C ATOM 174 CD2 LEU A 11 19.787 4.227 0.336 1.00 0.00 C ATOM 0 H LEU A 11 16.654 1.609 0.420 1.00 0.00 H new ATOM 0 HA LEU A 11 17.870 3.101 -1.739 1.00 0.00 H new ATOM 0 HB2 LEU A 11 18.809 0.995 0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 11 19.915 1.930 -0.690 1.00 0.00 H new ATOM 0 HG LEU A 11 17.826 3.472 0.823 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.210 3.433 2.879 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.603 1.806 2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 11 20.293 2.237 2.127 1.00 0.00 H new ATOM 0 HD21 LEU A 11 19.730 5.051 1.048 1.00 0.00 H new ATOM 0 HD22 LEU A 11 20.810 3.854 0.294 1.00 0.00 H new ATOM 0 HD23 LEU A 11 19.489 4.579 -0.651 1.00 0.00 H new ATOM 186 N GLY A 12 17.461 -0.075 -2.263 1.00 0.00 N ATOM 187 CA GLY A 12 17.604 -1.114 -3.323 1.00 0.00 C ATOM 188 C GLY A 12 16.956 -0.619 -4.618 1.00 0.00 C ATOM 189 O GLY A 12 17.343 -1.006 -5.703 1.00 0.00 O ATOM 0 H GLY A 12 16.902 -0.353 -1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.658 -1.332 -3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.134 -2.043 -3.001 1.00 0.00 H new ATOM 193 N ALA A 13 15.973 0.236 -4.512 1.00 0.00 N ATOM 194 CA ALA A 13 15.300 0.758 -5.737 1.00 0.00 C ATOM 195 C ALA A 13 16.183 1.803 -6.425 1.00 0.00 C ATOM 196 O ALA A 13 16.034 2.079 -7.599 1.00 0.00 O ATOM 197 CB ALA A 13 14.002 1.396 -5.237 1.00 0.00 C ATOM 0 H ALA A 13 15.607 0.595 -3.630 1.00 0.00 H new ATOM 0 HA ALA A 13 15.112 -0.027 -6.469 1.00 0.00 H new ATOM 0 HB1 ALA A 13 13.448 1.805 -6.082 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.395 0.642 -4.736 1.00 0.00 H new ATOM 0 HB3 ALA A 13 14.237 2.197 -4.536 1.00 0.00 H new ATOM 203 N LEU A 14 17.103 2.388 -5.703 1.00 0.00 N ATOM 204 CA LEU A 14 17.994 3.417 -6.316 1.00 0.00 C ATOM 205 C LEU A 14 18.811 2.801 -7.455 1.00 0.00 C ATOM 206 O LEU A 14 18.737 3.235 -8.588 1.00 0.00 O ATOM 207 CB LEU A 14 18.916 3.871 -5.182 1.00 0.00 C ATOM 208 CG LEU A 14 19.399 5.297 -5.457 1.00 0.00 C ATOM 209 CD1 LEU A 14 18.473 6.293 -4.759 1.00 0.00 C ATOM 210 CD2 LEU A 14 20.823 5.463 -4.922 1.00 0.00 C ATOM 0 H LEU A 14 17.276 2.198 -4.716 1.00 0.00 H new ATOM 0 HA LEU A 14 17.431 4.247 -6.742 1.00 0.00 H new ATOM 0 HB2 LEU A 14 18.386 3.832 -4.230 1.00 0.00 H new ATOM 0 HB3 LEU A 14 19.768 3.196 -5.100 1.00 0.00 H new ATOM 0 HG LEU A 14 19.389 5.484 -6.531 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.817 7.309 -4.955 1.00 0.00 H new ATOM 0 HD12 LEU A 14 17.458 6.174 -5.139 1.00 0.00 H new ATOM 0 HD13 LEU A 14 18.483 6.108 -3.685 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.169 6.478 -5.117 1.00 0.00 H new ATOM 0 HD22 LEU A 14 20.832 5.276 -3.848 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.484 4.753 -5.419 1.00 0.00 H new ATOM 222 N LYS A 15 19.589 1.793 -7.163 1.00 0.00 N ATOM 223 CA LYS A 15 20.412 1.148 -8.230 1.00 0.00 C ATOM 224 C LYS A 15 19.510 0.561 -9.319 1.00 0.00 C ATOM 225 O LYS A 15 19.910 0.419 -10.458 1.00 0.00 O ATOM 226 CB LYS A 15 21.190 0.036 -7.519 1.00 0.00 C ATOM 227 CG LYS A 15 20.214 -0.955 -6.879 1.00 0.00 C ATOM 228 CD LYS A 15 19.996 -2.141 -7.820 1.00 0.00 C ATOM 229 CE LYS A 15 19.658 -3.388 -6.999 1.00 0.00 C ATOM 230 NZ LYS A 15 19.328 -4.435 -8.006 1.00 0.00 N1+ ATOM 0 H LYS A 15 19.691 1.388 -6.233 1.00 0.00 H new ATOM 0 HA LYS A 15 21.076 1.860 -8.721 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.833 -0.482 -8.230 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.839 0.465 -6.756 1.00 0.00 H new ATOM 0 HG2 LYS A 15 20.608 -1.303 -5.924 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.264 -0.463 -6.672 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.188 -1.922 -8.518 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.892 -2.316 -8.415 1.00 0.00 H new ATOM 0 HE2 LYS A 15 20.500 -3.691 -6.376 1.00 0.00 H new ATOM 0 HE3 LYS A 15 18.817 -3.204 -6.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.956 -5.277 -7.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 18.611 -4.069 -8.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 20.186 -4.691 -8.535 1.00 0.00 H new ATOM 244 N ASN A 16 18.295 0.221 -8.979 1.00 0.00 N ATOM 245 CA ASN A 16 17.368 -0.356 -9.999 1.00 0.00 C ATOM 246 C ASN A 16 17.138 0.646 -11.134 1.00 0.00 C ATOM 247 O ASN A 16 16.794 0.276 -12.239 1.00 0.00 O ATOM 248 CB ASN A 16 16.063 -0.624 -9.246 1.00 0.00 C ATOM 249 CG ASN A 16 15.979 -2.107 -8.880 1.00 0.00 C ATOM 250 OD1 ASN A 16 15.249 -2.856 -9.497 1.00 0.00 O ATOM 251 ND2 ASN A 16 16.701 -2.564 -7.894 1.00 0.00 N ATOM 0 H ASN A 16 17.904 0.317 -8.042 1.00 0.00 H new ATOM 0 HA ASN A 16 17.769 -1.262 -10.453 1.00 0.00 H new ATOM 0 HB2 ASN A 16 16.019 -0.013 -8.344 1.00 0.00 H new ATOM 0 HB3 ASN A 16 15.210 -0.342 -9.864 1.00 0.00 H new ATOM 0 HD21 ASN A 16 16.652 -3.551 -7.641 1.00 0.00 H new ATOM 0 HD22 ASN A 16 17.314 -1.934 -7.376 1.00 0.00 H new ATOM 258 N LEU A 17 17.325 1.912 -10.870 1.00 0.00 N ATOM 259 CA LEU A 17 17.117 2.937 -11.935 1.00 0.00 C ATOM 260 C LEU A 17 18.407 3.135 -12.735 1.00 0.00 C ATOM 261 O LEU A 17 18.468 2.845 -13.914 1.00 0.00 O ATOM 262 CB LEU A 17 16.748 4.226 -11.193 1.00 0.00 C ATOM 263 CG LEU A 17 15.580 3.960 -10.240 1.00 0.00 C ATOM 264 CD1 LEU A 17 15.279 5.228 -9.438 1.00 0.00 C ATOM 265 CD2 LEU A 17 14.341 3.563 -11.046 1.00 0.00 C ATOM 0 H LEU A 17 17.613 2.281 -9.964 1.00 0.00 H new ATOM 0 HA LEU A 17 16.342 2.640 -12.641 1.00 0.00 H new ATOM 0 HB2 LEU A 17 17.609 4.594 -10.634 1.00 0.00 H new ATOM 0 HB3 LEU A 17 16.476 5.003 -11.908 1.00 0.00 H new ATOM 0 HG LEU A 17 15.845 3.151 -9.559 1.00 0.00 H new ATOM 0 HD11 LEU A 17 14.447 5.040 -8.759 1.00 0.00 H new ATOM 0 HD12 LEU A 17 16.160 5.512 -8.863 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.015 6.036 -10.120 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.510 3.374 -10.366 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.076 4.371 -11.727 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.554 2.661 -11.619 1.00 0.00 H new ATOM 277 N ILE A 18 19.438 3.628 -12.102 1.00 0.00 N ATOM 278 CA ILE A 18 20.726 3.847 -12.823 1.00 0.00 C ATOM 279 C ILE A 18 21.326 2.507 -13.258 1.00 0.00 C ATOM 280 O ILE A 18 22.031 2.422 -14.246 1.00 0.00 O ATOM 281 CB ILE A 18 21.642 4.544 -11.812 1.00 0.00 C ATOM 282 CG1 ILE A 18 21.851 3.641 -10.591 1.00 0.00 C ATOM 283 CG2 ILE A 18 21.007 5.863 -11.367 1.00 0.00 C ATOM 284 CD1 ILE A 18 22.883 4.275 -9.658 1.00 0.00 C ATOM 0 H ILE A 18 19.444 3.889 -11.116 1.00 0.00 H new ATOM 0 HA ILE A 18 20.593 4.443 -13.726 1.00 0.00 H new ATOM 0 HB ILE A 18 22.605 4.744 -12.282 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.907 3.500 -10.064 1.00 0.00 H new ATOM 0 HG13 ILE A 18 22.190 2.655 -10.909 1.00 0.00 H new ATOM 0 HG21 ILE A 18 21.660 6.357 -10.648 1.00 0.00 H new ATOM 0 HG22 ILE A 18 20.866 6.510 -12.233 1.00 0.00 H new ATOM 0 HG23 ILE A 18 20.041 5.663 -10.902 1.00 0.00 H new ATOM 0 HD11 ILE A 18 23.032 3.633 -8.790 1.00 0.00 H new ATOM 0 HD12 ILE A 18 23.828 4.393 -10.188 1.00 0.00 H new ATOM 0 HD13 ILE A 18 22.526 5.251 -9.330 1.00 0.00 H new ATOM 296 N LYS A 19 21.053 1.460 -12.527 1.00 0.00 N ATOM 297 CA LYS A 19 21.608 0.123 -12.891 1.00 0.00 C ATOM 298 C LYS A 19 20.481 -0.907 -12.987 1.00 0.00 C ATOM 299 O LYS A 19 20.184 -1.597 -12.031 1.00 0.00 O ATOM 300 CB LYS A 19 22.564 -0.230 -11.751 1.00 0.00 C ATOM 301 CG LYS A 19 23.874 0.540 -11.925 1.00 0.00 C ATOM 302 CD LYS A 19 24.901 -0.346 -12.634 1.00 0.00 C ATOM 303 CE LYS A 19 25.833 0.525 -13.480 1.00 0.00 C ATOM 304 NZ LYS A 19 27.205 0.030 -13.175 1.00 0.00 N1+ ATOM 0 H LYS A 19 20.468 1.472 -11.691 1.00 0.00 H new ATOM 0 HA LYS A 19 22.112 0.132 -13.857 1.00 0.00 H new ATOM 0 HB2 LYS A 19 22.109 0.017 -10.792 1.00 0.00 H new ATOM 0 HB3 LYS A 19 22.759 -1.302 -11.745 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.700 1.447 -12.504 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.257 0.851 -10.953 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.479 -0.909 -11.901 1.00 0.00 H new ATOM 0 HD3 LYS A 19 24.393 -1.074 -13.267 1.00 0.00 H new ATOM 0 HE2 LYS A 19 25.606 0.430 -14.542 1.00 0.00 H new ATOM 0 HE3 LYS A 19 25.728 1.579 -13.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 27.901 0.579 -13.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 27.395 0.139 -12.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 27.277 -0.974 -13.435 1.00 0.00 H new HETATM 318 N NH2 A 20 19.835 -1.044 -14.112 1.00 0.00 N TER 321 NH2 A 20