USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 Single : A 1 ARG N :NH3+ -171:sc= 0 (180deg=-0.0727) USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= 0.344 (180deg=0.165) USER MOD Single : A 12 HIS : no HD1:sc= -14.4! C(o=-14!,f=-23!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.322 -5.559 -2.261 1.00 0.00 N ATOM 2 CA ARG A 1 -6.472 -5.519 -1.083 1.00 0.00 C ATOM 3 C ARG A 1 -7.176 -6.184 0.102 1.00 0.00 C ATOM 4 O ARG A 1 -6.619 -7.078 0.735 1.00 0.00 O ATOM 5 CB ARG A 1 -6.114 -4.078 -0.711 1.00 0.00 C ATOM 6 CG ARG A 1 -4.866 -3.612 -1.461 1.00 0.00 C ATOM 7 CD ARG A 1 -5.195 -2.460 -2.413 1.00 0.00 C ATOM 8 NE ARG A 1 -5.730 -2.992 -3.687 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.007 -3.693 -4.569 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.716 -3.952 -4.324 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.576 -4.136 -5.698 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.780 -5.245 -3.091 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.658 -6.531 -2.414 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.138 -4.929 -2.122 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.555 -6.061 -1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.950 -3.420 -0.946 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.944 -4.008 0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.107 -3.293 -0.747 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.444 -4.444 -2.024 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.925 -1.794 -1.953 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.300 -1.868 -2.604 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.710 -2.813 -3.906 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.282 -3.615 -3.464 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.166 -4.486 -4.997 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.559 -3.939 -5.885 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.026 -4.670 -6.371 1.00 0.00 H new ATOM 22 N GLY A 2 -8.389 -5.721 0.364 1.00 0.00 N ATOM 23 CA GLY A 2 -9.173 -6.262 1.460 1.00 0.00 C ATOM 24 C GLY A 2 -10.421 -5.411 1.712 1.00 0.00 C ATOM 25 O GLY A 2 -11.347 -5.408 0.903 1.00 0.00 O ATOM 0 H GLY A 2 -8.848 -4.978 -0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.467 -7.286 1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.565 -6.299 2.364 1.00 0.00 H new ATOM 29 N LEU A 3 -10.406 -4.713 2.837 1.00 0.00 N ATOM 30 CA LEU A 3 -11.525 -3.862 3.205 1.00 0.00 C ATOM 31 C LEU A 3 -11.939 -3.023 1.997 1.00 0.00 C ATOM 32 O LEU A 3 -11.205 -2.937 1.013 1.00 0.00 O ATOM 33 CB LEU A 3 -11.181 -3.031 4.442 1.00 0.00 C ATOM 34 CG LEU A 3 -10.393 -3.753 5.538 1.00 0.00 C ATOM 35 CD1 LEU A 3 -8.901 -3.423 5.444 1.00 0.00 C ATOM 36 CD2 LEU A 3 -10.964 -3.440 6.922 1.00 0.00 C ATOM 0 H LEU A 3 -9.637 -4.719 3.507 1.00 0.00 H new ATOM 0 HA LEU A 3 -12.388 -4.466 3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.607 -2.161 4.123 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.110 -2.659 4.875 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.497 -4.827 5.384 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.362 -3.948 6.233 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.519 -3.738 4.473 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.758 -2.349 5.559 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.386 -3.966 7.682 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.910 -2.367 7.103 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.004 -3.764 6.969 1.00 0.00 H new ATOM 47 N ARG A 4 -13.116 -2.421 2.109 1.00 0.00 N ATOM 48 CA ARG A 4 -13.636 -1.591 1.036 1.00 0.00 C ATOM 49 C ARG A 4 -13.778 -0.143 1.508 1.00 0.00 C ATOM 50 O ARG A 4 -14.078 0.747 0.713 1.00 0.00 O ATOM 51 CB ARG A 4 -14.999 -2.100 0.558 1.00 0.00 C ATOM 52 CG ARG A 4 -14.993 -3.623 0.413 1.00 0.00 C ATOM 53 CD ARG A 4 -16.023 -4.265 1.345 1.00 0.00 C ATOM 54 NE ARG A 4 -16.238 -5.679 0.966 1.00 0.00 N ATOM 55 CZ ARG A 4 -17.248 -6.435 1.421 1.00 0.00 C ATOM 56 NH1 ARG A 4 -18.138 -5.916 2.277 1.00 0.00 N ATOM 57 NH2 ARG A 4 -17.364 -7.709 1.022 1.00 0.00 N ATOM 0 H ARG A 4 -13.723 -2.492 2.926 1.00 0.00 H new ATOM 0 HA ARG A 4 -12.931 -1.640 0.206 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -15.772 -1.801 1.266 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -15.248 -1.641 -0.399 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -15.212 -3.895 -0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -14.000 -4.010 0.641 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -15.678 -4.205 2.377 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -16.965 -3.718 1.291 1.00 0.00 H new ATOM 0 HE ARG A 4 -15.576 -6.106 0.318 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -18.047 -4.947 2.582 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -18.907 -6.490 2.624 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -16.684 -8.104 0.372 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -18.132 -8.284 1.368 1.00 0.00 H new ATOM 68 N ARG A 5 -13.558 0.050 2.800 1.00 0.00 N ATOM 69 CA ARG A 5 -13.658 1.375 3.388 1.00 0.00 C ATOM 70 C ARG A 5 -13.986 1.271 4.879 1.00 0.00 C ATOM 71 O ARG A 5 -14.440 2.239 5.487 1.00 0.00 O ATOM 72 CB ARG A 5 -14.737 2.206 2.692 1.00 0.00 C ATOM 73 CG ARG A 5 -14.120 3.152 1.660 1.00 0.00 C ATOM 74 CD ARG A 5 -14.443 4.610 1.989 1.00 0.00 C ATOM 75 NE ARG A 5 -13.408 5.165 2.891 1.00 0.00 N ATOM 76 CZ ARG A 5 -13.425 6.415 3.372 1.00 0.00 C ATOM 77 NH1 ARG A 5 -14.420 7.248 3.042 1.00 0.00 N ATOM 78 NH2 ARG A 5 -12.444 6.833 4.184 1.00 0.00 N ATOM 0 H ARG A 5 -13.311 -0.690 3.457 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.695 1.869 3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.451 1.544 2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -15.292 2.782 3.433 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.039 3.012 1.634 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.497 2.908 0.667 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.491 5.197 1.072 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.423 4.677 2.461 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.635 4.558 3.163 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.167 6.931 2.423 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.431 8.200 3.409 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.685 6.199 4.435 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.456 7.785 4.551 1.00 0.00 H new ATOM 89 N LEU A 6 -13.743 0.089 5.425 1.00 0.00 N ATOM 90 CA LEU A 6 -14.007 -0.154 6.834 1.00 0.00 C ATOM 91 C LEU A 6 -12.910 0.502 7.674 1.00 0.00 C ATOM 92 O LEU A 6 -13.095 0.741 8.866 1.00 0.00 O ATOM 93 CB LEU A 6 -14.172 -1.651 7.097 1.00 0.00 C ATOM 94 CG LEU A 6 -15.309 -2.344 6.345 1.00 0.00 C ATOM 95 CD1 LEU A 6 -14.915 -3.769 5.945 1.00 0.00 C ATOM 96 CD2 LEU A 6 -16.603 -2.315 7.160 1.00 0.00 C ATOM 0 H LEU A 6 -13.366 -0.712 4.918 1.00 0.00 H new ATOM 0 HA LEU A 6 -14.951 0.303 7.130 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -13.237 -2.150 6.841 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -14.329 -1.797 8.166 1.00 0.00 H new ATOM 0 HG LEU A 6 -15.496 -1.791 5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -15.741 -4.239 5.412 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -14.038 -3.736 5.299 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -14.685 -4.348 6.840 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.395 -2.814 6.602 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -16.447 -2.829 8.108 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -16.890 -1.281 7.351 1.00 0.00 H new ATOM 107 N GLY A 7 -11.790 0.774 7.018 1.00 0.00 N ATOM 108 CA GLY A 7 -10.663 1.398 7.690 1.00 0.00 C ATOM 109 C GLY A 7 -9.478 1.560 6.738 1.00 0.00 C ATOM 110 O GLY A 7 -8.948 2.661 6.581 1.00 0.00 O ATOM 0 H GLY A 7 -11.640 0.574 6.029 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.960 2.373 8.076 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.366 0.793 8.547 1.00 0.00 H new ATOM 114 N ARG A 8 -9.095 0.450 6.124 1.00 0.00 N ATOM 115 CA ARG A 8 -7.982 0.456 5.190 1.00 0.00 C ATOM 116 C ARG A 8 -8.483 0.202 3.766 1.00 0.00 C ATOM 117 O ARG A 8 -8.710 -0.944 3.379 1.00 0.00 O ATOM 118 CB ARG A 8 -6.950 -0.611 5.558 1.00 0.00 C ATOM 119 CG ARG A 8 -5.582 0.019 5.827 1.00 0.00 C ATOM 120 CD ARG A 8 -4.925 -0.598 7.062 1.00 0.00 C ATOM 121 NE ARG A 8 -4.611 0.457 8.048 1.00 0.00 N ATOM 122 CZ ARG A 8 -5.535 1.122 8.757 1.00 0.00 C ATOM 123 NH1 ARG A 8 -6.834 0.846 8.590 1.00 0.00 N ATOM 124 NH2 ARG A 8 -5.156 2.066 9.632 1.00 0.00 N ATOM 0 H ARG A 8 -9.536 -0.460 6.255 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.509 1.437 5.243 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.284 -1.155 6.441 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.867 -1.337 4.749 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.937 -0.121 4.960 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.695 1.094 5.970 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.591 -1.337 7.507 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.013 -1.122 6.775 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.630 0.694 8.199 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.122 0.130 7.923 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.536 1.352 9.129 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.166 2.277 9.757 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.858 2.572 10.172 1.00 0.00 H new ATOM 135 N LYS A 9 -8.642 1.290 3.027 1.00 0.00 N ATOM 136 CA LYS A 9 -9.112 1.199 1.655 1.00 0.00 C ATOM 137 C LYS A 9 -8.173 1.996 0.745 1.00 0.00 C ATOM 138 O LYS A 9 -7.813 1.535 -0.337 1.00 0.00 O ATOM 139 CB LYS A 9 -10.576 1.634 1.559 1.00 0.00 C ATOM 140 CG LYS A 9 -11.072 1.576 0.114 1.00 0.00 C ATOM 141 CD LYS A 9 -11.360 0.134 -0.310 1.00 0.00 C ATOM 142 CE LYS A 9 -10.414 -0.308 -1.430 1.00 0.00 C ATOM 143 NZ LYS A 9 -10.661 -1.722 -1.789 1.00 0.00 N ATOM 0 H LYS A 9 -8.454 2.238 3.352 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.088 0.164 1.312 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.192 0.989 2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.684 2.648 1.944 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.976 2.176 0.012 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.324 2.011 -0.549 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.249 -0.530 0.547 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.393 0.050 -0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.556 0.326 -2.305 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.379 -0.183 -1.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.822 -2.111 -2.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.855 -2.270 -0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.480 -1.780 -2.428 1.00 0.00 H new ATOM 153 N ILE A 10 -7.805 3.177 1.217 1.00 0.00 N ATOM 154 CA ILE A 10 -6.915 4.042 0.461 1.00 0.00 C ATOM 155 C ILE A 10 -5.747 3.216 -0.079 1.00 0.00 C ATOM 156 O ILE A 10 -5.454 3.256 -1.274 1.00 0.00 O ATOM 157 CB ILE A 10 -6.483 5.239 1.309 1.00 0.00 C ATOM 158 CG1 ILE A 10 -7.698 6.000 1.845 1.00 0.00 C ATOM 159 CG2 ILE A 10 -5.536 6.151 0.527 1.00 0.00 C ATOM 160 CD1 ILE A 10 -7.307 6.899 3.019 1.00 0.00 C ATOM 0 H ILE A 10 -8.107 3.556 2.114 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.433 4.463 -0.401 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.932 4.865 2.172 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.133 6.604 1.049 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.464 5.292 2.163 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.244 6.994 1.153 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.648 5.590 0.236 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.041 6.519 -0.366 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.188 7.428 3.381 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.894 6.289 3.823 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.559 7.621 2.691 1.00 0.00 H new ATOM 171 N ALA A 11 -5.109 2.488 0.826 1.00 0.00 N ATOM 172 CA ALA A 11 -3.978 1.655 0.454 1.00 0.00 C ATOM 173 C ALA A 11 -3.682 0.671 1.589 1.00 0.00 C ATOM 174 O ALA A 11 -4.324 0.716 2.638 1.00 0.00 O ATOM 175 CB ALA A 11 -2.777 2.542 0.124 1.00 0.00 C ATOM 0 H ALA A 11 -5.354 2.458 1.816 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.207 1.072 -0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.929 1.917 -0.155 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.029 3.202 -0.706 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.515 3.140 0.997 1.00 0.00 H new ATOM 181 N HIS A 12 -2.710 -0.194 1.340 1.00 0.00 N ATOM 182 CA HIS A 12 -2.321 -1.187 2.327 1.00 0.00 C ATOM 183 C HIS A 12 -0.821 -1.463 2.215 1.00 0.00 C ATOM 184 O HIS A 12 -0.127 -1.560 3.226 1.00 0.00 O ATOM 185 CB HIS A 12 -3.168 -2.454 2.186 1.00 0.00 C ATOM 186 CG HIS A 12 -2.542 -3.518 1.317 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.239 -3.441 0.858 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.053 -4.686 0.831 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.987 -4.517 0.127 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.113 -5.287 0.112 1.00 0.00 N ATOM 0 H HIS A 12 -2.180 -0.228 0.469 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.510 -0.802 3.329 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.349 -2.869 3.177 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.139 -2.185 1.770 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.052 -5.058 1.002 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.055 -4.744 -0.369 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.216 -6.179 -0.372 1.00 0.00 H new ATOM 197 N GLY A 13 -0.365 -1.580 0.977 1.00 0.00 N ATOM 198 CA GLY A 13 1.042 -1.841 0.718 1.00 0.00 C ATOM 199 C GLY A 13 1.865 -0.555 0.813 1.00 0.00 C ATOM 200 O GLY A 13 3.088 -0.604 0.937 1.00 0.00 O ATOM 0 H GLY A 13 -0.944 -1.499 0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.418 -2.571 1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.158 -2.279 -0.274 1.00 0.00 H new ATOM 204 N VAL A 14 1.161 0.566 0.750 1.00 0.00 N ATOM 205 CA VAL A 14 1.812 1.863 0.827 1.00 0.00 C ATOM 206 C VAL A 14 2.426 2.040 2.217 1.00 0.00 C ATOM 207 O VAL A 14 3.453 2.699 2.367 1.00 0.00 O ATOM 208 CB VAL A 14 0.817 2.970 0.468 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.058 3.330 1.670 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.543 4.204 -0.073 1.00 0.00 C ATOM 0 H VAL A 14 0.147 0.603 0.647 1.00 0.00 H new ATOM 0 HA VAL A 14 2.624 1.926 0.103 1.00 0.00 H new ATOM 0 HB VAL A 14 0.165 2.594 -0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.756 4.119 1.389 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.615 2.450 1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.573 3.679 2.488 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.814 4.976 -0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.230 4.583 0.684 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.103 3.933 -0.968 1.00 0.00 H new ATOM 220 N LYS A 15 1.770 1.439 3.199 1.00 0.00 N ATOM 221 CA LYS A 15 2.238 1.522 4.572 1.00 0.00 C ATOM 222 C LYS A 15 3.626 0.884 4.672 1.00 0.00 C ATOM 223 O LYS A 15 4.401 1.215 5.567 1.00 0.00 O ATOM 224 CB LYS A 15 1.210 0.910 5.527 1.00 0.00 C ATOM 225 CG LYS A 15 0.197 1.960 5.986 1.00 0.00 C ATOM 226 CD LYS A 15 -0.128 1.796 7.472 1.00 0.00 C ATOM 227 CE LYS A 15 -0.184 3.154 8.175 1.00 0.00 C ATOM 228 NZ LYS A 15 -0.269 2.976 9.641 1.00 0.00 N ATOM 0 H LYS A 15 0.918 0.893 3.071 1.00 0.00 H new ATOM 0 HA LYS A 15 2.342 2.563 4.877 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.690 0.090 5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.719 0.487 6.393 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.596 2.958 5.805 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.717 1.870 5.398 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.084 1.285 7.584 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.627 1.168 7.946 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.703 3.737 7.924 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.047 3.718 7.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.306 3.907 10.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.128 2.439 9.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.567 2.457 9.977 1.00 0.00 H new ATOM 238 N LYS A 16 3.896 -0.019 3.741 1.00 0.00 N ATOM 239 CA LYS A 16 5.176 -0.706 3.713 1.00 0.00 C ATOM 240 C LYS A 16 6.002 -0.188 2.535 1.00 0.00 C ATOM 241 O LYS A 16 7.212 0.005 2.657 1.00 0.00 O ATOM 242 CB LYS A 16 4.970 -2.222 3.699 1.00 0.00 C ATOM 243 CG LYS A 16 3.537 -2.577 3.304 1.00 0.00 C ATOM 244 CD LYS A 16 2.540 -2.090 4.358 1.00 0.00 C ATOM 245 CE LYS A 16 1.659 -3.240 4.854 1.00 0.00 C ATOM 246 NZ LYS A 16 0.941 -2.847 6.087 1.00 0.00 N ATOM 0 H LYS A 16 3.250 -0.291 3.000 1.00 0.00 H new ATOM 0 HA LYS A 16 5.743 -0.492 4.619 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.668 -2.681 2.999 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.191 -2.632 4.685 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.300 -2.128 2.339 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.446 -3.657 3.184 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.079 -1.652 5.198 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.914 -1.304 3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.942 -3.516 4.081 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.273 -4.119 5.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.348 -3.638 6.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.630 -2.605 6.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.340 -2.021 5.890 1.00 0.00 H new ATOM 256 N TYR A 17 5.318 0.027 1.422 1.00 0.00 N ATOM 257 CA TYR A 17 5.973 0.520 0.222 1.00 0.00 C ATOM 258 C TYR A 17 6.147 2.040 0.277 1.00 0.00 C ATOM 259 O TYR A 17 7.219 2.559 -0.027 1.00 0.00 O ATOM 260 CB TYR A 17 5.046 0.166 -0.942 1.00 0.00 C ATOM 261 CG TYR A 17 5.288 -1.225 -1.529 1.00 0.00 C ATOM 262 CD1 TYR A 17 5.555 -2.289 -0.691 1.00 0.00 C ATOM 263 CD2 TYR A 17 5.238 -1.418 -2.894 1.00 0.00 C ATOM 264 CE1 TYR A 17 5.782 -3.600 -1.243 1.00 0.00 C ATOM 265 CE2 TYR A 17 5.466 -2.728 -3.446 1.00 0.00 C ATOM 266 CZ TYR A 17 5.726 -3.755 -2.594 1.00 0.00 C ATOM 267 OH TYR A 17 5.940 -4.993 -3.115 1.00 0.00 O ATOM 0 H TYR A 17 4.315 -0.131 1.325 1.00 0.00 H new ATOM 0 HA TYR A 17 6.963 0.077 0.116 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.012 0.231 -0.602 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.170 0.908 -1.730 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.594 -2.139 0.378 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.028 -0.586 -3.549 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.992 -4.441 -0.599 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.431 -2.891 -4.513 1.00 0.00 H new ATOM 0 HH TYR A 17 5.868 -4.954 -4.092 1.00 0.00 H new ATOM 276 N GLY A 18 5.072 2.711 0.668 1.00 0.00 N ATOM 277 CA GLY A 18 5.092 4.161 0.766 1.00 0.00 C ATOM 278 C GLY A 18 6.358 4.645 1.476 1.00 0.00 C ATOM 279 O GLY A 18 7.032 5.557 0.995 1.00 0.00 O ATOM 0 H GLY A 18 4.184 2.278 0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.041 4.597 -0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.212 4.505 1.310 1.00 0.00 H new ATOM 283 N PRO A 19 6.651 4.000 2.635 1.00 0.00 N ATOM 284 CA PRO A 19 7.826 4.355 3.414 1.00 0.00 C ATOM 285 C PRO A 19 9.100 3.826 2.756 1.00 0.00 C ATOM 286 O PRO A 19 10.157 4.449 2.849 1.00 0.00 O ATOM 287 CB PRO A 19 7.577 3.762 4.792 1.00 0.00 C ATOM 288 CG PRO A 19 6.499 2.706 4.603 1.00 0.00 C ATOM 289 CD PRO A 19 5.876 2.917 3.234 1.00 0.00 C ATOM 0 HA PRO A 19 7.978 5.432 3.480 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.488 3.322 5.198 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.253 4.530 5.495 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.927 1.706 4.678 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.743 2.788 5.384 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.930 2.011 2.631 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.822 3.183 3.316 1.00 0.00 H new ATOM 294 N THR A 20 8.962 2.680 2.106 1.00 0.00 N ATOM 295 CA THR A 20 10.090 2.060 1.433 1.00 0.00 C ATOM 296 C THR A 20 10.188 2.554 -0.012 1.00 0.00 C ATOM 297 O THR A 20 10.518 1.789 -0.915 1.00 0.00 O ATOM 298 CB THR A 20 9.930 0.541 1.543 1.00 0.00 C ATOM 299 OG1 THR A 20 11.270 0.054 1.557 1.00 0.00 O ATOM 300 CG2 THR A 20 9.321 -0.077 0.284 1.00 0.00 C ATOM 0 H THR A 20 8.085 2.164 2.031 1.00 0.00 H new ATOM 0 HA THR A 20 11.032 2.339 1.905 1.00 0.00 H new ATOM 0 HB THR A 20 9.303 0.302 2.402 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.262 -0.923 1.628 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.230 -1.155 0.416 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.334 0.352 0.109 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.964 0.131 -0.571 1.00 0.00 H new ATOM 308 N VAL A 21 9.893 3.837 -0.185 1.00 0.00 N ATOM 309 CA VAL A 21 9.944 4.444 -1.503 1.00 0.00 C ATOM 310 C VAL A 21 10.976 3.708 -2.361 1.00 0.00 C ATOM 311 O VAL A 21 12.019 3.287 -1.859 1.00 0.00 O ATOM 312 CB VAL A 21 10.231 5.943 -1.379 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.494 6.330 0.076 1.00 0.00 C ATOM 314 CG2 VAL A 21 11.399 6.353 -2.276 1.00 0.00 C ATOM 0 H VAL A 21 9.618 4.470 0.566 1.00 0.00 H new ATOM 0 HA VAL A 21 8.980 4.351 -2.003 1.00 0.00 H new ATOM 0 HB VAL A 21 9.346 6.484 -1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.695 7.400 0.137 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.619 6.090 0.680 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.356 5.777 0.450 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.582 7.422 -2.169 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.293 5.801 -1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.156 6.129 -3.315 1.00 0.00 H new ATOM 324 N LEU A 22 10.650 3.575 -3.637 1.00 0.00 N ATOM 325 CA LEU A 22 11.536 2.896 -4.570 1.00 0.00 C ATOM 326 C LEU A 22 10.803 2.673 -5.893 1.00 0.00 C ATOM 327 O LEU A 22 11.070 3.361 -6.879 1.00 0.00 O ATOM 328 CB LEU A 22 12.085 1.611 -3.946 1.00 0.00 C ATOM 329 CG LEU A 22 12.619 0.564 -4.927 1.00 0.00 C ATOM 330 CD1 LEU A 22 14.106 0.788 -5.214 1.00 0.00 C ATOM 331 CD2 LEU A 22 12.338 -0.853 -4.423 1.00 0.00 C ATOM 0 H LEU A 22 9.785 3.925 -4.048 1.00 0.00 H new ATOM 0 HA LEU A 22 12.406 3.515 -4.789 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.887 1.878 -3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.295 1.153 -3.351 1.00 0.00 H new ATOM 0 HG LEU A 22 12.089 0.680 -5.872 1.00 0.00 H new ATOM 0 HD11 LEU A 22 14.460 0.031 -5.914 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.248 1.778 -5.648 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.671 0.716 -4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.727 -1.577 -5.138 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.823 -0.999 -3.458 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.263 -0.994 -4.313 1.00 0.00 H new ATOM 342 N ARG A 23 9.894 1.710 -5.874 1.00 0.00 N ATOM 343 CA ARG A 23 9.119 1.387 -7.061 1.00 0.00 C ATOM 344 C ARG A 23 7.797 2.154 -7.056 1.00 0.00 C ATOM 345 O ARG A 23 6.922 1.900 -7.885 1.00 0.00 O ATOM 346 CB ARG A 23 8.830 -0.113 -7.141 1.00 0.00 C ATOM 347 CG ARG A 23 10.111 -0.904 -7.420 1.00 0.00 C ATOM 348 CD ARG A 23 10.666 -0.576 -8.807 1.00 0.00 C ATOM 349 NE ARG A 23 11.906 0.222 -8.681 1.00 0.00 N ATOM 350 CZ ARG A 23 12.830 0.333 -9.645 1.00 0.00 C ATOM 351 NH1 ARG A 23 12.658 -0.301 -10.813 1.00 0.00 N ATOM 352 NH2 ARG A 23 13.924 1.078 -9.442 1.00 0.00 N ATOM 0 H ARG A 23 9.676 1.142 -5.055 1.00 0.00 H new ATOM 0 HA ARG A 23 9.709 1.678 -7.930 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.386 -0.452 -6.205 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.101 -0.305 -7.928 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.858 -0.672 -6.661 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.906 -1.972 -7.350 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.871 -1.497 -9.353 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.924 -0.022 -9.383 1.00 0.00 H new ATOM 0 HE ARG A 23 12.067 0.719 -7.805 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.824 -0.868 -10.968 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.361 -0.217 -11.547 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.054 1.561 -8.553 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.627 1.162 -10.176 1.00 0.00 H new ATOM 363 N ILE A 24 7.689 3.080 -6.114 1.00 0.00 N ATOM 364 CA ILE A 24 6.486 3.886 -5.990 1.00 0.00 C ATOM 365 C ILE A 24 6.864 5.369 -6.045 1.00 0.00 C ATOM 366 O ILE A 24 6.234 6.147 -6.760 1.00 0.00 O ATOM 367 CB ILE A 24 5.706 3.496 -4.734 1.00 0.00 C ATOM 368 CG1 ILE A 24 6.647 3.295 -3.547 1.00 0.00 C ATOM 369 CG2 ILE A 24 4.834 2.265 -4.991 1.00 0.00 C ATOM 370 CD1 ILE A 24 5.980 3.725 -2.239 1.00 0.00 C ATOM 0 H ILE A 24 8.415 3.290 -5.429 1.00 0.00 H new ATOM 0 HA ILE A 24 5.812 3.697 -6.826 1.00 0.00 H new ATOM 0 HB ILE A 24 5.036 4.317 -4.478 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.939 2.247 -3.483 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.560 3.871 -3.700 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.290 2.008 -4.082 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.125 2.482 -5.790 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.466 1.427 -5.285 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.671 3.571 -1.410 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.712 4.780 -2.297 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.081 3.130 -2.076 1.00 0.00 H new ATOM 381 N ILE A 25 7.889 5.713 -5.281 1.00 0.00 N ATOM 382 CA ILE A 25 8.358 7.089 -5.232 1.00 0.00 C ATOM 383 C ILE A 25 9.752 7.169 -5.857 1.00 0.00 C ATOM 384 O ILE A 25 10.063 8.122 -6.569 1.00 0.00 O ATOM 385 CB ILE A 25 8.293 7.627 -3.802 1.00 0.00 C ATOM 386 CG1 ILE A 25 7.492 6.685 -2.897 1.00 0.00 C ATOM 387 CG2 ILE A 25 7.738 9.053 -3.777 1.00 0.00 C ATOM 388 CD1 ILE A 25 7.206 7.338 -1.543 1.00 0.00 C ATOM 0 H ILE A 25 8.409 5.064 -4.690 1.00 0.00 H new ATOM 0 HA ILE A 25 7.706 7.735 -5.820 1.00 0.00 H new ATOM 0 HB ILE A 25 9.308 7.669 -3.407 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.553 6.420 -3.383 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.047 5.759 -2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.702 9.412 -2.748 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.383 9.705 -4.366 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.733 9.060 -4.199 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.636 6.649 -0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.147 7.580 -1.050 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.630 8.251 -1.694 1.00 0.00 H new ATOM 399 N ARG A 26 10.555 6.156 -5.567 1.00 0.00 N ATOM 400 CA ARG A 26 11.910 6.101 -6.090 1.00 0.00 C ATOM 401 C ARG A 26 12.597 7.459 -5.928 1.00 0.00 C ATOM 402 O ARG A 26 13.642 7.703 -6.531 1.00 0.00 O ATOM 403 CB ARG A 26 11.913 5.707 -7.569 1.00 0.00 C ATOM 404 CG ARG A 26 10.488 5.485 -8.081 1.00 0.00 C ATOM 405 CD ARG A 26 10.464 4.449 -9.205 1.00 0.00 C ATOM 406 NE ARG A 26 9.142 3.787 -9.255 1.00 0.00 N ATOM 407 CZ ARG A 26 8.703 3.062 -10.294 1.00 0.00 C ATOM 408 NH1 ARG A 26 9.479 2.905 -11.376 1.00 0.00 N ATOM 409 NH2 ARG A 26 7.489 2.497 -10.251 1.00 0.00 N ATOM 0 H ARG A 26 10.293 5.367 -4.976 1.00 0.00 H new ATOM 0 HA ARG A 26 12.455 5.346 -5.524 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.396 6.488 -8.156 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.498 4.797 -7.705 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.851 5.152 -7.261 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.077 6.428 -8.442 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.675 4.931 -10.160 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.246 3.707 -9.043 1.00 0.00 H new ATOM 0 HE ARG A 26 8.526 3.888 -8.449 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.402 3.337 -11.408 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.146 2.354 -12.167 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.899 2.618 -9.428 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.155 1.945 -11.041 1.00 0.00 H new ATOM 420 N ILE A 27 11.984 8.304 -5.115 1.00 0.00 N ATOM 421 CA ILE A 27 12.522 9.631 -4.867 1.00 0.00 C ATOM 422 C ILE A 27 12.782 9.798 -3.369 1.00 0.00 C ATOM 423 O ILE A 27 13.864 10.222 -2.966 1.00 0.00 O ATOM 424 CB ILE A 27 11.602 10.701 -5.456 1.00 0.00 C ATOM 425 CG1 ILE A 27 11.272 10.397 -6.919 1.00 0.00 C ATOM 426 CG2 ILE A 27 12.205 12.096 -5.282 1.00 0.00 C ATOM 427 CD1 ILE A 27 9.762 10.415 -7.156 1.00 0.00 C ATOM 0 H ILE A 27 11.118 8.096 -4.618 1.00 0.00 H new ATOM 0 HA ILE A 27 13.480 9.755 -5.373 1.00 0.00 H new ATOM 0 HB ILE A 27 10.662 10.685 -4.905 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.754 11.132 -7.564 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.675 9.421 -7.191 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.532 12.839 -5.709 1.00 0.00 H new ATOM 0 HG22 ILE A 27 12.346 12.302 -4.221 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.167 12.143 -5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.555 10.196 -8.204 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.286 9.663 -6.527 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.366 11.399 -6.906 1.00 0.00 H new ATOM 438 N ALA A 28 11.770 9.457 -2.584 1.00 0.00 N ATOM 439 CA ALA A 28 11.877 9.567 -1.139 1.00 0.00 C ATOM 440 C ALA A 28 11.954 11.044 -0.746 1.00 0.00 C ATOM 441 O ALA A 28 12.709 11.413 0.152 1.00 0.00 O ATOM 442 CB ALA A 28 13.090 8.770 -0.653 1.00 0.00 C ATOM 0 H ALA A 28 10.874 9.105 -2.921 1.00 0.00 H new ATOM 0 HA ALA A 28 10.995 9.144 -0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 28 13.169 8.853 0.431 1.00 0.00 H new ATOM 0 HB2 ALA A 28 12.971 7.722 -0.929 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.994 9.166 -1.115 1.00 0.00 H new ATOM 448 N GLY A 29 11.162 11.848 -1.439 1.00 0.00 N ATOM 449 CA GLY A 29 11.129 13.278 -1.174 1.00 0.00 C ATOM 450 C GLY A 29 11.239 13.559 0.325 1.00 0.00 C ATOM 451 O GLY A 29 12.304 13.928 0.816 1.00 0.00 O ATOM 0 H GLY A 29 10.538 11.538 -2.184 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.948 13.768 -1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.202 13.702 -1.560 1.00 0.00 H new TER 455 GLY A 29