USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 258 hydrogens (0 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 1 SER OG : rot 80:sc= 1.23 USER MOD Set 1.2: A 4 SER OG : rot 38:sc= 2.08 USER MOD Single : A 1 SER N :NH3+ -141:sc= 0.0334 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= 1.09 (180deg=0.902) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0.661 (180deg=0.652) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= 1 (180deg=0.919) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.601 1.696 8.032 1.00 0.00 N ATOM 2 CA SER A 1 15.618 2.524 8.659 1.00 0.00 C ATOM 3 C SER A 1 16.930 2.422 7.879 1.00 0.00 C ATOM 4 O SER A 1 17.631 1.415 7.965 1.00 0.00 O ATOM 5 CB SER A 1 15.835 2.119 10.119 1.00 0.00 C ATOM 6 OG SER A 1 16.037 0.715 10.259 1.00 0.00 O ATOM 0 H1 SER A 1 13.685 2.187 8.064 1.00 0.00 H new ATOM 0 H2 SER A 1 14.863 1.515 7.042 1.00 0.00 H new ATOM 0 H3 SER A 1 14.527 0.792 8.541 1.00 0.00 H new ATOM 0 HA SER A 1 15.274 3.558 8.644 1.00 0.00 H new ATOM 0 HB2 SER A 1 16.698 2.651 10.518 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.972 2.422 10.711 1.00 0.00 H new ATOM 0 HG SER A 1 16.964 0.494 10.031 1.00 0.00 H new ATOM 12 N MET A 2 17.223 3.480 7.135 1.00 0.00 N ATOM 13 CA MET A 2 18.456 3.538 6.371 1.00 0.00 C ATOM 14 C MET A 2 19.675 3.547 7.295 1.00 0.00 C ATOM 15 O MET A 2 20.590 2.743 7.130 1.00 0.00 O ATOM 16 CB MET A 2 18.462 4.800 5.506 1.00 0.00 C ATOM 17 CG MET A 2 19.699 4.843 4.607 1.00 0.00 C ATOM 18 SD MET A 2 19.626 6.269 3.535 1.00 0.00 S ATOM 19 CE MET A 2 21.119 6.021 2.587 1.00 0.00 C ATOM 0 H MET A 2 16.627 4.303 7.046 1.00 0.00 H new ATOM 0 HA MET A 2 18.510 2.652 5.738 1.00 0.00 H new ATOM 0 HB2 MET A 2 17.561 4.829 4.893 1.00 0.00 H new ATOM 0 HB3 MET A 2 18.441 5.683 6.145 1.00 0.00 H new ATOM 0 HG2 MET A 2 20.601 4.883 5.218 1.00 0.00 H new ATOM 0 HG3 MET A 2 19.757 3.932 4.011 1.00 0.00 H new ATOM 0 HE1 MET A 2 21.229 6.829 1.864 1.00 0.00 H new ATOM 0 HE2 MET A 2 21.979 6.014 3.257 1.00 0.00 H new ATOM 0 HE3 MET A 2 21.062 5.068 2.061 1.00 0.00 H new ATOM 29 N TRP A 3 19.647 4.467 8.250 1.00 0.00 N ATOM 30 CA TRP A 3 20.704 4.548 9.241 1.00 0.00 C ATOM 31 C TRP A 3 20.272 3.733 10.462 1.00 0.00 C ATOM 32 O TRP A 3 19.903 4.297 11.491 1.00 0.00 O ATOM 33 CB TRP A 3 21.028 6.005 9.580 1.00 0.00 C ATOM 34 CG TRP A 3 21.430 6.850 8.370 1.00 0.00 C ATOM 35 CD1 TRP A 3 22.653 7.011 7.845 1.00 0.00 C ATOM 36 CD2 TRP A 3 20.552 7.649 7.549 1.00 0.00 C ATOM 37 NE1 TRP A 3 22.627 7.852 6.752 1.00 0.00 N ATOM 38 CE2 TRP A 3 21.309 8.252 6.566 1.00 0.00 C ATOM 39 CE3 TRP A 3 19.164 7.856 7.635 1.00 0.00 C ATOM 40 CZ2 TRP A 3 20.767 9.101 5.593 1.00 0.00 C ATOM 41 CZ3 TRP A 3 18.638 8.706 6.655 1.00 0.00 C ATOM 42 CH2 TRP A 3 19.386 9.321 5.659 1.00 0.00 C ATOM 0 H TRP A 3 18.908 5.162 8.357 1.00 0.00 H new ATOM 0 HA TRP A 3 21.630 4.127 8.851 1.00 0.00 H new ATOM 0 HB2 TRP A 3 20.158 6.459 10.055 1.00 0.00 H new ATOM 0 HB3 TRP A 3 21.837 6.026 10.310 1.00 0.00 H new ATOM 0 HD1 TRP A 3 23.546 6.541 8.230 1.00 0.00 H new ATOM 0 HE1 TRP A 3 23.428 8.129 6.185 1.00 0.00 H new ATOM 0 HE3 TRP A 3 18.552 7.396 8.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 21.381 9.561 4.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 17.575 8.897 6.675 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.904 9.966 4.939 1.00 0.00 H new ATOM 53 N SER A 4 20.331 2.418 10.307 1.00 0.00 N ATOM 54 CA SER A 4 19.931 1.520 11.377 1.00 0.00 C ATOM 55 C SER A 4 20.981 1.533 12.490 1.00 0.00 C ATOM 56 O SER A 4 22.145 1.846 12.246 1.00 0.00 O ATOM 57 CB SER A 4 19.730 0.096 10.854 1.00 0.00 C ATOM 58 OG SER A 4 18.669 0.021 9.905 1.00 0.00 O ATOM 0 H SER A 4 20.650 1.953 9.457 1.00 0.00 H new ATOM 0 HA SER A 4 18.980 1.868 11.779 1.00 0.00 H new ATOM 0 HB2 SER A 4 20.654 -0.255 10.394 1.00 0.00 H new ATOM 0 HB3 SER A 4 19.517 -0.571 11.690 1.00 0.00 H new ATOM 0 HG SER A 4 18.679 0.821 9.340 1.00 0.00 H new ATOM 64 N GLY A 5 20.531 1.188 13.687 1.00 0.00 N ATOM 65 CA GLY A 5 21.426 1.114 14.830 1.00 0.00 C ATOM 66 C GLY A 5 21.684 2.503 15.416 1.00 0.00 C ATOM 67 O GLY A 5 22.831 2.934 15.522 1.00 0.00 O ATOM 0 H GLY A 5 19.559 0.957 13.891 1.00 0.00 H new ATOM 0 HA2 GLY A 5 20.993 0.468 15.594 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.371 0.662 14.528 1.00 0.00 H new ATOM 71 N MET A 6 20.597 3.166 15.782 1.00 0.00 N ATOM 72 CA MET A 6 20.694 4.439 16.477 1.00 0.00 C ATOM 73 C MET A 6 21.554 5.429 15.689 1.00 0.00 C ATOM 74 O MET A 6 22.763 5.512 15.900 1.00 0.00 O ATOM 75 CB MET A 6 21.308 4.219 17.862 1.00 0.00 C ATOM 76 CG MET A 6 20.370 3.403 18.754 1.00 0.00 C ATOM 77 SD MET A 6 19.001 4.416 19.286 1.00 0.00 S ATOM 78 CE MET A 6 18.083 3.219 20.242 1.00 0.00 C ATOM 0 H MET A 6 19.644 2.846 15.610 1.00 0.00 H new ATOM 0 HA MET A 6 19.692 4.855 16.576 1.00 0.00 H new ATOM 0 HB2 MET A 6 22.262 3.702 17.763 1.00 0.00 H new ATOM 0 HB3 MET A 6 21.514 5.182 18.330 1.00 0.00 H new ATOM 0 HG2 MET A 6 20.000 2.534 18.209 1.00 0.00 H new ATOM 0 HG3 MET A 6 20.914 3.028 19.621 1.00 0.00 H new ATOM 0 HE1 MET A 6 17.188 3.689 20.651 1.00 0.00 H new ATOM 0 HE2 MET A 6 17.795 2.386 19.601 1.00 0.00 H new ATOM 0 HE3 MET A 6 18.705 2.851 21.058 1.00 0.00 H new ATOM 88 N TRP A 7 20.896 6.155 14.797 1.00 0.00 N ATOM 89 CA TRP A 7 21.595 7.088 13.928 1.00 0.00 C ATOM 90 C TRP A 7 22.268 8.141 14.811 1.00 0.00 C ATOM 91 O TRP A 7 23.356 8.617 14.495 1.00 0.00 O ATOM 92 CB TRP A 7 20.644 7.692 12.894 1.00 0.00 C ATOM 93 CG TRP A 7 21.346 8.485 11.792 1.00 0.00 C ATOM 94 CD1 TRP A 7 22.657 8.540 11.522 1.00 0.00 C ATOM 95 CD2 TRP A 7 20.717 9.343 10.816 1.00 0.00 C ATOM 96 NE1 TRP A 7 22.919 9.366 10.447 1.00 0.00 N ATOM 97 CE2 TRP A 7 21.701 9.869 10.005 1.00 0.00 C ATOM 98 CE3 TRP A 7 19.362 9.662 10.624 1.00 0.00 C ATOM 99 CZ2 TRP A 7 21.435 10.747 8.946 1.00 0.00 C ATOM 100 CZ3 TRP A 7 19.111 10.541 9.563 1.00 0.00 C ATOM 101 CH2 TRP A 7 20.092 11.080 8.737 1.00 0.00 C ATOM 0 H TRP A 7 19.886 6.116 14.657 1.00 0.00 H new ATOM 0 HA TRP A 7 22.364 6.576 13.350 1.00 0.00 H new ATOM 0 HB2 TRP A 7 20.064 6.890 12.437 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.937 8.346 13.404 1.00 0.00 H new ATOM 0 HD1 TRP A 7 23.414 8.005 12.076 1.00 0.00 H new ATOM 0 HE1 TRP A 7 23.837 9.569 10.051 1.00 0.00 H new ATOM 0 HE3 TRP A 7 18.576 9.261 11.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 22.224 11.145 8.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 18.085 10.820 9.373 1.00 0.00 H new ATOM 0 HH2 TRP A 7 19.818 11.753 7.938 1.00 0.00 H new ATOM 112 N ARG A 8 21.589 8.476 15.899 1.00 0.00 N ATOM 113 CA ARG A 8 22.053 9.541 16.771 1.00 0.00 C ATOM 114 C ARG A 8 23.393 9.164 17.406 1.00 0.00 C ATOM 115 O ARG A 8 24.274 10.009 17.552 1.00 0.00 O ATOM 116 CB ARG A 8 21.036 9.830 17.876 1.00 0.00 C ATOM 117 CG ARG A 8 19.776 10.486 17.306 1.00 0.00 C ATOM 118 CD ARG A 8 18.765 10.786 18.414 1.00 0.00 C ATOM 119 NE ARG A 8 17.542 11.387 17.834 1.00 0.00 N ATOM 120 CZ ARG A 8 16.469 11.745 18.551 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.464 11.574 19.880 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.401 12.277 17.939 1.00 0.00 N ATOM 0 H ARG A 8 20.722 8.029 16.196 1.00 0.00 H new ATOM 0 HA ARG A 8 22.176 10.437 16.162 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.770 8.902 18.382 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.483 10.484 18.625 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.043 11.410 16.793 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.323 9.828 16.564 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.512 9.868 18.945 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.204 11.467 19.144 1.00 0.00 H new ATOM 0 HE ARG A 8 17.515 11.538 16.826 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.277 11.171 20.345 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.647 11.847 20.426 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.406 12.409 16.928 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.584 12.550 18.485 1.00 0.00 H new ATOM 136 N ARG A 9 23.504 7.894 17.765 1.00 0.00 N ATOM 137 CA ARG A 9 24.709 7.399 18.406 1.00 0.00 C ATOM 138 C ARG A 9 25.839 7.266 17.382 1.00 0.00 C ATOM 139 O ARG A 9 27.011 7.408 17.724 1.00 0.00 O ATOM 140 CB ARG A 9 24.465 6.041 19.067 1.00 0.00 C ATOM 141 CG ARG A 9 23.793 6.208 20.431 1.00 0.00 C ATOM 142 CD ARG A 9 23.669 4.862 21.149 1.00 0.00 C ATOM 143 NE ARG A 9 24.998 4.417 21.624 1.00 0.00 N ATOM 144 CZ ARG A 9 25.227 3.238 22.219 1.00 0.00 C ATOM 145 NH1 ARG A 9 24.207 2.409 22.477 1.00 0.00 N ATOM 146 NH2 ARG A 9 26.476 2.890 22.559 1.00 0.00 N ATOM 0 H ARG A 9 22.778 7.192 17.624 1.00 0.00 H new ATOM 0 HA ARG A 9 24.994 8.117 19.175 1.00 0.00 H new ATOM 0 HB2 ARG A 9 23.838 5.426 18.422 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.412 5.515 19.186 1.00 0.00 H new ATOM 0 HG2 ARG A 9 24.372 6.899 21.044 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.804 6.648 20.302 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.984 4.952 21.992 1.00 0.00 H new ATOM 0 HD3 ARG A 9 23.247 4.118 20.474 1.00 0.00 H new ATOM 0 HE ARG A 9 25.789 5.047 21.490 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.256 2.675 22.221 1.00 0.00 H new ATOM 0 HH12 ARG A 9 24.381 1.512 22.930 1.00 0.00 H new ATOM 0 HH21 ARG A 9 27.252 3.522 22.365 1.00 0.00 H new ATOM 0 HH22 ARG A 9 26.650 1.993 23.012 1.00 0.00 H new ATOM 160 N LYS A 10 25.444 6.992 16.148 1.00 0.00 N ATOM 161 CA LYS A 10 26.403 6.900 15.059 1.00 0.00 C ATOM 162 C LYS A 10 26.932 8.297 14.732 1.00 0.00 C ATOM 163 O LYS A 10 28.102 8.457 14.388 1.00 0.00 O ATOM 164 CB LYS A 10 25.784 6.181 13.860 1.00 0.00 C ATOM 165 CG LYS A 10 25.910 4.663 14.005 1.00 0.00 C ATOM 166 CD LYS A 10 25.242 3.942 12.831 1.00 0.00 C ATOM 167 CE LYS A 10 25.465 2.431 12.918 1.00 0.00 C ATOM 168 NZ LYS A 10 24.935 1.760 11.711 1.00 0.00 N ATOM 0 H LYS A 10 24.474 6.831 15.877 1.00 0.00 H new ATOM 0 HA LYS A 10 27.260 6.296 15.356 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.733 6.455 13.770 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.277 6.504 12.943 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.963 4.385 14.055 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.451 4.344 14.941 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.173 4.156 12.829 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.645 4.319 11.891 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.529 2.220 13.021 1.00 0.00 H new ATOM 0 HE3 LYS A 10 24.974 2.035 13.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.310 0.791 11.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 23.897 1.728 11.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.226 2.289 10.864 1.00 0.00 H new ATOM 182 N LEU A 11 26.045 9.275 14.851 1.00 0.00 N ATOM 183 CA LEU A 11 26.419 10.659 14.613 1.00 0.00 C ATOM 184 C LEU A 11 27.304 11.148 15.760 1.00 0.00 C ATOM 185 O LEU A 11 28.217 11.944 15.549 1.00 0.00 O ATOM 186 CB LEU A 11 25.175 11.518 14.384 1.00 0.00 C ATOM 187 CG LEU A 11 24.472 11.338 13.037 1.00 0.00 C ATOM 188 CD1 LEU A 11 23.013 11.789 13.116 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.235 12.053 11.920 1.00 0.00 C ATOM 0 H LEU A 11 25.068 9.136 15.109 1.00 0.00 H new ATOM 0 HA LEU A 11 27.007 10.744 13.699 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.458 11.302 15.177 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.458 12.566 14.486 1.00 0.00 H new ATOM 0 HG LEU A 11 24.467 10.276 12.793 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.536 11.651 12.146 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.489 11.196 13.866 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.972 12.842 13.393 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.714 11.909 10.974 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.294 13.118 12.144 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.242 11.642 11.846 1.00 0.00 H new ATOM 201 N LYS A 12 27.001 10.652 16.951 1.00 0.00 N ATOM 202 CA LYS A 12 27.807 10.965 18.120 1.00 0.00 C ATOM 203 C LYS A 12 29.203 10.366 17.945 1.00 0.00 C ATOM 204 O LYS A 12 30.201 10.996 18.291 1.00 0.00 O ATOM 205 CB LYS A 12 27.097 10.511 19.397 1.00 0.00 C ATOM 206 CG LYS A 12 27.855 10.981 20.641 1.00 0.00 C ATOM 207 CD LYS A 12 27.103 10.597 21.917 1.00 0.00 C ATOM 208 CE LYS A 12 27.864 11.061 23.161 1.00 0.00 C ATOM 209 NZ LYS A 12 27.121 10.698 24.389 1.00 0.00 N ATOM 0 H LYS A 12 26.209 10.036 17.132 1.00 0.00 H new ATOM 0 HA LYS A 12 27.933 12.043 18.220 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.082 10.907 19.414 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.015 9.424 19.405 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.851 10.538 20.654 1.00 0.00 H new ATOM 0 HG3 LYS A 12 27.988 12.062 20.604 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.109 11.044 21.906 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.966 9.516 21.952 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.854 10.605 23.180 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.011 12.140 23.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.651 11.020 25.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.186 11.153 24.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.003 9.666 24.431 1.00 0.00 H new ATOM 223 N LYS A 13 29.230 9.155 17.409 1.00 0.00 N ATOM 224 CA LYS A 13 30.489 8.467 17.174 1.00 0.00 C ATOM 225 C LYS A 13 31.284 9.219 16.106 1.00 0.00 C ATOM 226 O LYS A 13 32.504 9.337 16.203 1.00 0.00 O ATOM 227 CB LYS A 13 30.240 6.996 16.835 1.00 0.00 C ATOM 228 CG LYS A 13 31.560 6.234 16.700 1.00 0.00 C ATOM 229 CD LYS A 13 31.311 4.746 16.444 1.00 0.00 C ATOM 230 CE LYS A 13 32.632 3.987 16.299 1.00 0.00 C ATOM 231 NZ LYS A 13 32.378 2.550 16.053 1.00 0.00 N ATOM 0 H LYS A 13 28.400 8.632 17.130 1.00 0.00 H new ATOM 0 HA LYS A 13 31.096 8.463 18.079 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.629 6.538 17.613 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.677 6.924 15.904 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.145 6.654 15.882 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.149 6.357 17.609 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.733 4.324 17.266 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.716 4.623 15.539 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.211 4.406 15.476 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.229 4.108 17.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.284 2.049 15.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.844 2.150 16.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.827 2.440 15.178 1.00 0.00 H new ATOM 245 N LEU A 14 30.560 9.708 15.110 1.00 0.00 N ATOM 246 CA LEU A 14 31.177 10.482 14.045 1.00 0.00 C ATOM 247 C LEU A 14 31.837 11.727 14.642 1.00 0.00 C ATOM 248 O LEU A 14 33.000 12.010 14.363 1.00 0.00 O ATOM 249 CB LEU A 14 30.157 10.792 12.948 1.00 0.00 C ATOM 250 CG LEU A 14 30.714 11.434 11.676 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.603 10.452 10.911 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.587 11.988 10.802 1.00 0.00 C ATOM 0 H LEU A 14 29.552 9.584 15.018 1.00 0.00 H new ATOM 0 HA LEU A 14 31.965 9.904 13.561 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.655 9.864 12.673 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.397 11.454 13.363 1.00 0.00 H new ATOM 0 HG LEU A 14 31.341 12.278 11.965 1.00 0.00 H new ATOM 0 HD11 LEU A 14 31.986 10.933 10.011 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.437 10.148 11.543 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.020 9.574 10.633 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.011 12.439 9.905 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.915 11.178 10.519 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.032 12.742 11.359 1.00 0.00 H new ATOM 264 N ARG A 15 31.065 12.436 15.452 1.00 0.00 N ATOM 265 CA ARG A 15 31.577 13.611 16.135 1.00 0.00 C ATOM 266 C ARG A 15 32.853 13.262 16.906 1.00 0.00 C ATOM 267 O ARG A 15 33.890 13.896 16.717 1.00 0.00 O ATOM 268 CB ARG A 15 30.542 14.178 17.108 1.00 0.00 C ATOM 269 CG ARG A 15 30.451 15.701 16.987 1.00 0.00 C ATOM 270 CD ARG A 15 29.486 16.277 18.024 1.00 0.00 C ATOM 271 NE ARG A 15 29.427 17.750 17.896 1.00 0.00 N ATOM 272 CZ ARG A 15 28.690 18.544 18.685 1.00 0.00 C ATOM 273 NH1 ARG A 15 27.925 18.009 19.646 1.00 0.00 N ATOM 274 NH2 ARG A 15 28.719 19.873 18.515 1.00 0.00 N ATOM 0 H ARG A 15 30.088 12.219 15.651 1.00 0.00 H new ATOM 0 HA ARG A 15 31.798 14.364 15.379 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.567 13.735 16.906 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.810 13.906 18.129 1.00 0.00 H new ATOM 0 HG2 ARG A 15 31.440 16.140 17.122 1.00 0.00 H new ATOM 0 HG3 ARG A 15 30.117 15.970 15.985 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.492 15.851 17.884 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.812 16.004 19.028 1.00 0.00 H new ATOM 0 HE ARG A 15 29.982 18.189 17.161 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.904 16.998 19.777 1.00 0.00 H new ATOM 0 HH12 ARG A 15 27.364 18.613 20.247 1.00 0.00 H new ATOM 0 HH21 ARG A 15 29.302 20.281 17.785 1.00 0.00 H new ATOM 0 HH22 ARG A 15 28.158 20.476 19.116 1.00 0.00 H new ATOM 288 N ASN A 16 32.735 12.254 17.758 1.00 0.00 N ATOM 289 CA ASN A 16 33.835 11.874 18.626 1.00 0.00 C ATOM 290 C ASN A 16 35.075 11.588 17.776 1.00 0.00 C ATOM 291 O ASN A 16 36.167 12.059 18.085 1.00 0.00 O ATOM 292 CB ASN A 16 33.502 10.607 19.417 1.00 0.00 C ATOM 293 CG ASN A 16 34.606 10.285 20.426 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.501 9.494 20.175 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.493 10.939 21.579 1.00 0.00 N ATOM 0 H ASN A 16 31.893 11.689 17.865 1.00 0.00 H new ATOM 0 HA ASN A 16 34.015 12.695 19.320 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.554 10.738 19.939 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.375 9.769 18.732 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.180 10.792 22.318 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.719 11.587 21.724 1.00 0.00 H new ATOM 302 N ALA A 17 34.862 10.816 16.719 1.00 0.00 N ATOM 303 CA ALA A 17 35.962 10.389 15.871 1.00 0.00 C ATOM 304 C ALA A 17 36.582 11.613 15.194 1.00 0.00 C ATOM 305 O ALA A 17 37.803 11.708 15.072 1.00 0.00 O ATOM 306 CB ALA A 17 35.458 9.357 14.861 1.00 0.00 C ATOM 0 H ALA A 17 33.944 10.476 16.431 1.00 0.00 H new ATOM 0 HA ALA A 17 36.741 9.910 16.465 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.283 9.037 14.225 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.054 8.495 15.392 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.677 9.802 14.245 1.00 0.00 H new ATOM 312 N LEU A 18 35.714 12.519 14.770 1.00 0.00 N ATOM 313 CA LEU A 18 36.156 13.706 14.061 1.00 0.00 C ATOM 314 C LEU A 18 37.014 14.563 14.993 1.00 0.00 C ATOM 315 O LEU A 18 38.021 15.131 14.571 1.00 0.00 O ATOM 316 CB LEU A 18 34.960 14.454 13.467 1.00 0.00 C ATOM 317 CG LEU A 18 35.284 15.745 12.711 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.174 15.462 11.500 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.003 16.486 12.322 1.00 0.00 C ATOM 0 H LEU A 18 34.705 12.454 14.904 1.00 0.00 H new ATOM 0 HA LEU A 18 36.783 13.430 13.213 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.436 13.781 12.788 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.269 14.693 14.275 1.00 0.00 H new ATOM 0 HG LEU A 18 35.846 16.400 13.376 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.389 16.396 10.981 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.108 15.008 11.833 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.660 14.780 10.822 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.260 17.400 11.786 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.394 15.848 11.681 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.441 16.738 13.221 1.00 0.00 H new ATOM 331 N LYS A 19 36.586 14.628 16.246 1.00 0.00 N ATOM 332 CA LYS A 19 37.266 15.454 17.228 1.00 0.00 C ATOM 333 C LYS A 19 38.645 14.857 17.522 1.00 0.00 C ATOM 334 O LYS A 19 39.616 15.590 17.707 1.00 0.00 O ATOM 335 CB LYS A 19 36.396 15.634 18.473 1.00 0.00 C ATOM 336 CG LYS A 19 37.044 16.610 19.459 1.00 0.00 C ATOM 337 CD LYS A 19 36.117 16.888 20.643 1.00 0.00 C ATOM 338 CE LYS A 19 36.768 17.855 21.634 1.00 0.00 C ATOM 339 NZ LYS A 19 35.863 18.116 22.775 1.00 0.00 N ATOM 0 H LYS A 19 35.776 14.121 16.603 1.00 0.00 H new ATOM 0 HA LYS A 19 37.429 16.457 16.835 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.412 16.004 18.183 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.244 14.669 18.957 1.00 0.00 H new ATOM 0 HG2 LYS A 19 37.986 16.197 19.819 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.280 17.544 18.950 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.178 17.308 20.283 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.875 15.953 21.148 1.00 0.00 H new ATOM 0 HE2 LYS A 19 37.707 17.436 21.996 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.009 18.792 21.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.321 18.774 23.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 34.977 18.535 22.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.654 17.222 23.264 1.00 0.00 H new ATOM 353 N LYS A 20 38.685 13.534 17.556 1.00 0.00 N ATOM 354 CA LYS A 20 39.928 12.830 17.826 1.00 0.00 C ATOM 355 C LYS A 20 40.882 13.016 16.644 1.00 0.00 C ATOM 356 O LYS A 20 42.091 13.139 16.832 1.00 0.00 O ATOM 357 CB LYS A 20 39.650 11.365 18.168 1.00 0.00 C ATOM 358 CG LYS A 20 39.073 11.231 19.579 1.00 0.00 C ATOM 359 CD LYS A 20 38.880 9.761 19.956 1.00 0.00 C ATOM 360 CE LYS A 20 40.220 9.095 20.272 1.00 0.00 C ATOM 361 NZ LYS A 20 40.007 7.773 20.902 1.00 0.00 N ATOM 0 H LYS A 20 37.878 12.930 17.401 1.00 0.00 H new ATOM 0 HA LYS A 20 40.421 13.250 18.703 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.951 10.945 17.444 1.00 0.00 H new ATOM 0 HB3 LYS A 20 40.572 10.789 18.092 1.00 0.00 H new ATOM 0 HG2 LYS A 20 39.741 11.709 20.296 1.00 0.00 H new ATOM 0 HG3 LYS A 20 38.118 11.753 19.636 1.00 0.00 H new ATOM 0 HD2 LYS A 20 38.221 9.687 20.821 1.00 0.00 H new ATOM 0 HD3 LYS A 20 38.392 9.233 19.137 1.00 0.00 H new ATOM 0 HE2 LYS A 20 40.800 8.979 19.356 1.00 0.00 H new ATOM 0 HE3 LYS A 20 40.801 9.732 20.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 40.925 7.306 21.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 39.532 7.898 21.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 39.414 7.185 20.283 1.00 0.00 H new ATOM 375 N LYS A 21 40.301 13.029 15.453 1.00 0.00 N ATOM 376 CA LYS A 21 41.082 13.218 14.242 1.00 0.00 C ATOM 377 C LYS A 21 41.617 14.651 14.204 1.00 0.00 C ATOM 378 O LYS A 21 42.738 14.887 13.756 1.00 0.00 O ATOM 379 CB LYS A 21 40.260 12.835 13.010 1.00 0.00 C ATOM 380 CG LYS A 21 40.148 11.315 12.877 1.00 0.00 C ATOM 381 CD LYS A 21 39.191 10.933 11.745 1.00 0.00 C ATOM 382 CE LYS A 21 39.103 9.413 11.592 1.00 0.00 C ATOM 383 NZ LYS A 21 38.258 9.058 10.429 1.00 0.00 N ATOM 0 H LYS A 21 39.299 12.912 15.301 1.00 0.00 H new ATOM 0 HA LYS A 21 41.947 12.555 14.238 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.264 13.272 13.083 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.725 13.249 12.115 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.133 10.890 12.685 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.795 10.889 13.816 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.200 11.340 11.948 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.532 11.377 10.810 1.00 0.00 H new ATOM 0 HE2 LYS A 21 40.102 8.996 11.464 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.687 8.974 12.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.208 8.023 10.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.300 9.440 10.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.671 9.461 9.564 1.00 0.00 H new ATOM 397 N LEU A 22 40.789 15.570 14.680 1.00 0.00 N ATOM 398 CA LEU A 22 41.161 16.975 14.696 1.00 0.00 C ATOM 399 C LEU A 22 42.262 17.195 15.736 1.00 0.00 C ATOM 400 O LEU A 22 43.197 17.960 15.502 1.00 0.00 O ATOM 401 CB LEU A 22 39.927 17.852 14.911 1.00 0.00 C ATOM 402 CG LEU A 22 40.175 19.362 14.943 1.00 0.00 C ATOM 403 CD1 LEU A 22 40.654 19.868 13.580 1.00 0.00 C ATOM 404 CD2 LEU A 22 38.933 20.112 15.427 1.00 0.00 C ATOM 0 H LEU A 22 39.863 15.369 15.057 1.00 0.00 H new ATOM 0 HA LEU A 22 41.571 17.272 13.731 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.211 17.638 14.118 1.00 0.00 H new ATOM 0 HB3 LEU A 22 39.458 17.561 15.851 1.00 0.00 H new ATOM 0 HG LEU A 22 40.972 19.562 15.660 1.00 0.00 H new ATOM 0 HD11 LEU A 22 40.823 20.944 13.630 1.00 0.00 H new ATOM 0 HD12 LEU A 22 41.584 19.367 13.312 1.00 0.00 H new ATOM 0 HD13 LEU A 22 39.897 19.654 12.826 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.137 21.183 15.440 1.00 0.00 H new ATOM 0 HD22 LEU A 22 38.100 19.909 14.754 1.00 0.00 H new ATOM 0 HD23 LEU A 22 38.676 19.779 16.433 1.00 0.00 H new ATOM 416 N LYS A 23 42.114 16.512 16.861 1.00 0.00 N ATOM 417 CA LYS A 23 43.047 16.675 17.963 1.00 0.00 C ATOM 418 C LYS A 23 44.353 15.950 17.631 1.00 0.00 C ATOM 419 O LYS A 23 45.433 16.407 18.004 1.00 0.00 O ATOM 420 CB LYS A 23 42.408 16.220 19.276 1.00 0.00 C ATOM 421 CG LYS A 23 43.389 16.368 20.443 1.00 0.00 C ATOM 422 CD LYS A 23 42.697 16.092 21.779 1.00 0.00 C ATOM 423 CE LYS A 23 43.709 16.063 22.926 1.00 0.00 C ATOM 424 NZ LYS A 23 43.039 15.721 24.200 1.00 0.00 N ATOM 0 H LYS A 23 41.362 15.845 17.034 1.00 0.00 H new ATOM 0 HA LYS A 23 43.293 17.728 18.102 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.512 16.809 19.472 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.093 15.180 19.190 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.223 15.678 20.312 1.00 0.00 H new ATOM 0 HG3 LYS A 23 43.806 17.375 20.447 1.00 0.00 H new ATOM 0 HD2 LYS A 23 41.948 16.860 21.970 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.171 15.139 21.730 1.00 0.00 H new ATOM 0 HE2 LYS A 23 44.490 15.333 22.712 1.00 0.00 H new ATOM 0 HE3 LYS A 23 44.196 17.034 23.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 43.699 15.870 24.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 42.204 16.328 24.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 42.743 14.724 24.180 1.00 0.00 H new ATOM 438 N GLY A 24 44.211 14.832 16.934 1.00 0.00 N ATOM 439 CA GLY A 24 45.330 13.927 16.737 1.00 0.00 C ATOM 440 C GLY A 24 45.432 12.923 17.887 1.00 0.00 C ATOM 441 O GLY A 24 46.518 12.430 18.191 1.00 0.00 O ATOM 0 H GLY A 24 43.338 14.533 16.499 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.210 13.394 15.794 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.256 14.498 16.665 1.00 0.00 H new ATOM 445 N GLU A 25 44.287 12.650 18.496 1.00 0.00 N ATOM 446 CA GLU A 25 44.242 11.756 19.640 1.00 0.00 C ATOM 447 C GLU A 25 44.074 10.308 19.176 1.00 0.00 C ATOM 448 O GLU A 25 43.319 10.034 18.244 1.00 0.00 O ATOM 449 CB GLU A 25 43.124 12.155 20.604 1.00 0.00 C ATOM 450 CG GLU A 25 43.258 11.414 21.936 1.00 0.00 C ATOM 451 CD GLU A 25 42.250 11.941 22.961 1.00 0.00 C ATOM 452 OE1 GLU A 25 42.548 12.998 23.557 1.00 0.00 O ATOM 453 OE2 GLU A 25 41.205 11.275 23.123 1.00 0.00 O ATOM 0 H GLU A 25 43.383 13.033 18.218 1.00 0.00 H new ATOM 0 HA GLU A 25 45.187 11.838 20.177 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.155 13.231 20.777 1.00 0.00 H new ATOM 0 HB3 GLU A 25 42.156 11.932 20.156 1.00 0.00 H new ATOM 0 HG2 GLU A 25 43.099 10.347 21.780 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.270 11.533 22.322 1.00 0.00 H new ATOM 460 N LYS A 26 44.791 9.418 19.847 1.00 0.00 N ATOM 461 CA LYS A 26 44.769 8.011 19.482 1.00 0.00 C ATOM 462 C LYS A 26 43.367 7.449 19.719 1.00 0.00 C ATOM 463 O LYS A 26 42.847 7.567 20.803 1.00 0.00 O ATOM 464 CB LYS A 26 45.870 7.250 20.223 1.00 0.00 C ATOM 465 CG LYS A 26 47.256 7.662 19.721 1.00 0.00 C ATOM 466 CD LYS A 26 48.357 6.908 20.470 1.00 0.00 C ATOM 467 CE LYS A 26 49.742 7.324 19.971 1.00 0.00 C ATOM 468 NZ LYS A 26 50.798 6.590 20.702 1.00 0.00 N ATOM 469 OXT LYS A 26 42.843 6.872 18.686 1.00 0.00 O ATOM 0 H LYS A 26 45.390 9.644 20.641 1.00 0.00 H new ATOM 0 HA LYS A 26 44.986 7.888 18.421 1.00 0.00 H new ATOM 0 HB2 LYS A 26 45.794 7.444 21.293 1.00 0.00 H new ATOM 0 HB3 LYS A 26 45.733 6.178 20.083 1.00 0.00 H new ATOM 0 HG2 LYS A 26 47.334 7.461 18.653 1.00 0.00 H new ATOM 0 HG3 LYS A 26 47.390 8.736 19.854 1.00 0.00 H new ATOM 0 HD2 LYS A 26 48.277 7.107 21.539 1.00 0.00 H new ATOM 0 HD3 LYS A 26 48.225 5.835 20.334 1.00 0.00 H new ATOM 0 HE2 LYS A 26 49.825 7.124 18.903 1.00 0.00 H new ATOM 0 HE3 LYS A 26 49.877 8.397 20.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 51.732 6.884 20.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 50.728 6.801 21.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 50.678 5.568 20.552 1.00 0.00 H new TER 483 LYS A 26