USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 371 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 13 THR OG1 : rot -30:sc= 0.101 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= -4.94! (180deg=-6.06!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.116 K(o=-0.12,f=-2.2!) USER MOD Single : A 35 SER OG : rot 180:sc= -0.464 USER MOD Single : A 38 GLN : amide:sc= -0.821 K(o=-0.82,f=-1.6) USER MOD Single : A 40 MET CE :methyl 153:sc= -0.177 (180deg=-1.21) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -170:sc= 0 (180deg=-0.047) USER MOD Single : A 45 ASN : amide:sc= -2.36! C(o=-2.4!,f=-4.5!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 13 -10.452 11.140 -7.395 1.00 0.00 N ATOM 2 CA THR A 13 -9.014 11.382 -7.402 1.00 0.00 C ATOM 3 C THR A 13 -8.319 10.511 -6.360 1.00 0.00 C ATOM 4 O THR A 13 -7.167 10.115 -6.536 1.00 0.00 O ATOM 5 CB THR A 13 -8.730 12.857 -7.110 1.00 0.00 C ATOM 6 OG1 THR A 13 -9.266 13.197 -5.840 1.00 0.00 O ATOM 7 CG2 THR A 13 -9.377 13.726 -8.189 1.00 0.00 C ATOM 0 HA THR A 13 -8.627 11.127 -8.388 1.00 0.00 H new ATOM 0 HB THR A 13 -7.653 13.027 -7.108 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.052 12.641 -5.657 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.174 14.776 -7.980 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.965 13.464 -9.163 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.454 13.558 -8.194 1.00 0.00 H new ATOM 15 N LYS A 14 -9.028 10.217 -5.274 1.00 0.00 N ATOM 16 CA LYS A 14 -8.469 9.392 -4.211 1.00 0.00 C ATOM 17 C LYS A 14 -7.204 10.030 -3.645 1.00 0.00 C ATOM 18 O LYS A 14 -6.157 9.388 -3.566 1.00 0.00 O ATOM 19 CB LYS A 14 -8.144 7.998 -4.748 1.00 0.00 C ATOM 20 CG LYS A 14 -9.340 7.463 -5.538 1.00 0.00 C ATOM 21 CD LYS A 14 -9.463 5.953 -5.320 1.00 0.00 C ATOM 22 CE LYS A 14 -10.307 5.342 -6.440 1.00 0.00 C ATOM 23 NZ LYS A 14 -10.396 3.867 -6.247 1.00 0.00 N1+ ATOM 0 H LYS A 14 -9.983 10.535 -5.109 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.208 9.311 -3.414 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.262 8.040 -5.387 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.909 7.325 -3.924 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.254 7.963 -5.217 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.214 7.679 -6.599 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.474 5.495 -5.305 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.923 5.751 -4.352 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.305 5.781 -6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.862 5.566 -7.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.970 3.451 -7.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.441 3.456 -6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.839 3.663 -5.329 1.00 0.00 H new ATOM 37 N GLU A 15 -7.309 11.294 -3.252 1.00 0.00 N ATOM 38 CA GLU A 15 -6.167 12.009 -2.694 1.00 0.00 C ATOM 39 C GLU A 15 -5.752 11.400 -1.358 1.00 0.00 C ATOM 40 O GLU A 15 -4.569 11.364 -1.023 1.00 0.00 O ATOM 41 CB GLU A 15 -6.520 13.486 -2.504 1.00 0.00 C ATOM 42 CG GLU A 15 -7.681 13.612 -1.516 1.00 0.00 C ATOM 43 CD GLU A 15 -8.110 15.069 -1.398 1.00 0.00 C ATOM 44 OE1 GLU A 15 -7.418 15.916 -1.938 1.00 0.00 O ATOM 45 OE2 GLU A 15 -9.136 15.315 -0.785 1.00 0.00 O1- ATOM 0 H GLU A 15 -8.167 11.842 -3.309 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.332 11.924 -3.389 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.653 14.033 -2.134 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.793 13.931 -3.461 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.521 13.003 -1.850 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.381 13.233 -0.539 1.00 0.00 H new ATOM 52 N GLU A 16 -6.737 10.931 -0.599 1.00 0.00 N ATOM 53 CA GLU A 16 -6.464 10.330 0.701 1.00 0.00 C ATOM 54 C GLU A 16 -5.660 9.044 0.537 1.00 0.00 C ATOM 55 O GLU A 16 -4.771 8.751 1.337 1.00 0.00 O ATOM 56 CB GLU A 16 -7.779 10.024 1.421 1.00 0.00 C ATOM 57 CG GLU A 16 -8.476 11.334 1.796 1.00 0.00 C ATOM 58 CD GLU A 16 -9.825 11.039 2.442 1.00 0.00 C ATOM 59 OE1 GLU A 16 -10.149 9.872 2.586 1.00 0.00 O1- ATOM 60 OE2 GLU A 16 -10.513 11.986 2.787 1.00 0.00 O ATOM 0 H GLU A 16 -7.723 10.955 -0.859 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.882 11.036 1.293 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.426 9.427 0.779 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.586 9.434 2.317 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.851 11.904 2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.616 11.949 0.907 1.00 0.00 H new ATOM 67 N ALA A 17 -5.979 8.281 -0.503 1.00 0.00 N ATOM 68 CA ALA A 17 -5.281 7.027 -0.762 1.00 0.00 C ATOM 69 C ALA A 17 -3.808 7.288 -1.064 1.00 0.00 C ATOM 70 O ALA A 17 -2.936 6.517 -0.662 1.00 0.00 O ATOM 71 CB ALA A 17 -5.927 6.305 -1.945 1.00 0.00 C ATOM 0 H ALA A 17 -6.711 8.507 -1.176 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.353 6.401 0.127 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.400 5.369 -2.132 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.971 6.094 -1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.871 6.937 -2.832 1.00 0.00 H new ATOM 77 N LYS A 18 -3.538 8.377 -1.775 1.00 0.00 N ATOM 78 CA LYS A 18 -2.167 8.729 -2.126 1.00 0.00 C ATOM 79 C LYS A 18 -1.348 9.007 -0.870 1.00 0.00 C ATOM 80 O LYS A 18 -0.197 8.584 -0.761 1.00 0.00 O ATOM 81 CB LYS A 18 -2.160 9.965 -3.026 1.00 0.00 C ATOM 82 CG LYS A 18 -2.777 9.613 -4.381 1.00 0.00 C ATOM 83 CD LYS A 18 -2.783 10.853 -5.278 1.00 0.00 C ATOM 84 CE LYS A 18 -3.394 10.500 -6.635 1.00 0.00 C ATOM 85 NZ LYS A 18 -3.409 11.711 -7.504 1.00 0.00 N1+ ATOM 0 H LYS A 18 -4.245 9.028 -2.118 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.721 7.889 -2.659 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.722 10.773 -2.557 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.140 10.324 -3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.209 8.812 -4.854 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.794 9.245 -4.245 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.355 11.652 -4.807 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.767 11.224 -5.411 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.818 9.706 -7.110 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.408 10.122 -6.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.824 11.471 -8.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.977 12.456 -7.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.436 12.052 -7.641 1.00 0.00 H new ATOM 99 N GLN A 19 -1.948 9.718 0.078 1.00 0.00 N ATOM 100 CA GLN A 19 -1.265 10.047 1.324 1.00 0.00 C ATOM 101 C GLN A 19 -0.961 8.781 2.118 1.00 0.00 C ATOM 102 O GLN A 19 0.105 8.654 2.721 1.00 0.00 O ATOM 103 CB GLN A 19 -2.134 10.983 2.165 1.00 0.00 C ATOM 104 CG GLN A 19 -2.247 12.339 1.467 1.00 0.00 C ATOM 105 CD GLN A 19 -3.163 13.261 2.265 1.00 0.00 C ATOM 106 OE1 GLN A 19 -3.621 12.898 3.348 1.00 0.00 O ATOM 107 NE2 GLN A 19 -3.455 14.442 1.793 1.00 0.00 N ATOM 0 H GLN A 19 -2.901 10.076 0.009 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.326 10.545 1.081 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.125 10.550 2.304 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.699 11.108 3.157 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.260 12.790 1.368 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.639 12.207 0.459 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.074 14.741 0.895 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.064 15.066 2.322 1.00 0.00 H new ATOM 116 N ALA A 20 -1.905 7.845 2.114 1.00 0.00 N ATOM 117 CA ALA A 20 -1.729 6.592 2.839 1.00 0.00 C ATOM 118 C ALA A 20 -0.556 5.803 2.265 1.00 0.00 C ATOM 119 O ALA A 20 0.181 5.146 3.001 1.00 0.00 O ATOM 120 CB ALA A 20 -3.005 5.752 2.750 1.00 0.00 C ATOM 0 H ALA A 20 -2.794 7.929 1.620 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.521 6.824 3.883 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.864 4.818 3.294 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.836 6.305 3.187 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.225 5.533 1.705 1.00 0.00 H new ATOM 126 N PHE A 21 -0.391 5.870 0.949 1.00 0.00 N ATOM 127 CA PHE A 21 0.694 5.154 0.289 1.00 0.00 C ATOM 128 C PHE A 21 2.044 5.603 0.838 1.00 0.00 C ATOM 129 O PHE A 21 2.904 4.777 1.148 1.00 0.00 O ATOM 130 CB PHE A 21 0.645 5.410 -1.219 1.00 0.00 C ATOM 131 CG PHE A 21 1.766 4.656 -1.894 1.00 0.00 C ATOM 132 CD1 PHE A 21 1.659 3.275 -2.095 1.00 0.00 C ATOM 133 CD2 PHE A 21 2.914 5.338 -2.316 1.00 0.00 C ATOM 134 CE1 PHE A 21 2.699 2.576 -2.719 1.00 0.00 C ATOM 135 CE2 PHE A 21 3.954 4.639 -2.941 1.00 0.00 C ATOM 136 CZ PHE A 21 3.846 3.258 -3.142 1.00 0.00 C ATOM 0 H PHE A 21 -0.989 6.408 0.322 1.00 0.00 H new ATOM 0 HA PHE A 21 0.572 4.088 0.482 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.316 5.091 -1.622 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.737 6.477 -1.421 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.774 2.749 -1.769 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.997 6.403 -2.159 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.616 1.510 -2.874 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.839 5.165 -3.268 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.648 2.718 -3.624 1.00 0.00 H new ATOM 146 N LYS A 22 2.224 6.913 0.959 1.00 0.00 N ATOM 147 CA LYS A 22 3.473 7.458 1.477 1.00 0.00 C ATOM 148 C LYS A 22 3.693 7.020 2.922 1.00 0.00 C ATOM 149 O LYS A 22 4.807 6.669 3.311 1.00 0.00 O ATOM 150 CB LYS A 22 3.446 8.986 1.402 1.00 0.00 C ATOM 151 CG LYS A 22 3.465 9.425 -0.063 1.00 0.00 C ATOM 152 CD LYS A 22 3.425 10.953 -0.139 1.00 0.00 C ATOM 153 CE LYS A 22 3.447 11.392 -1.604 1.00 0.00 C ATOM 154 NZ LYS A 22 3.394 12.879 -1.678 1.00 0.00 N1+ ATOM 0 H LYS A 22 1.526 7.613 0.707 1.00 0.00 H new ATOM 0 HA LYS A 22 4.293 7.079 0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.553 9.369 1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.305 9.402 1.929 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.362 9.049 -0.555 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.611 9.002 -0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.527 11.329 0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.278 11.377 0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.350 11.025 -2.091 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.600 10.960 -2.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.409 13.178 -2.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.520 13.218 -1.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.216 13.281 -1.184 1.00 0.00 H new ATOM 168 N GLU A 23 2.625 7.047 3.712 1.00 0.00 N ATOM 169 CA GLU A 23 2.714 6.652 5.113 1.00 0.00 C ATOM 170 C GLU A 23 3.023 5.164 5.234 1.00 0.00 C ATOM 171 O GLU A 23 3.764 4.745 6.122 1.00 0.00 O ATOM 172 CB GLU A 23 1.397 6.963 5.829 1.00 0.00 C ATOM 173 CG GLU A 23 1.169 8.477 5.850 1.00 0.00 C ATOM 174 CD GLU A 23 2.226 9.151 6.718 1.00 0.00 C ATOM 175 OE1 GLU A 23 2.800 8.470 7.553 1.00 0.00 O1- ATOM 176 OE2 GLU A 23 2.448 10.336 6.534 1.00 0.00 O ATOM 0 H GLU A 23 1.695 7.336 3.409 1.00 0.00 H new ATOM 0 HA GLU A 23 3.522 7.217 5.578 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.570 6.467 5.321 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.424 6.575 6.847 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.212 8.874 4.836 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.174 8.698 6.236 1.00 0.00 H new ATOM 183 N LEU A 24 2.450 4.373 4.336 1.00 0.00 N ATOM 184 CA LEU A 24 2.673 2.933 4.352 1.00 0.00 C ATOM 185 C LEU A 24 4.145 2.614 4.118 1.00 0.00 C ATOM 186 O LEU A 24 4.710 1.733 4.767 1.00 0.00 O ATOM 187 CB LEU A 24 1.827 2.261 3.266 1.00 0.00 C ATOM 188 CG LEU A 24 0.379 2.138 3.750 1.00 0.00 C ATOM 189 CD1 LEU A 24 -0.519 1.736 2.581 1.00 0.00 C ATOM 190 CD2 LEU A 24 0.291 1.073 4.851 1.00 0.00 C ATOM 0 H LEU A 24 1.832 4.700 3.593 1.00 0.00 H new ATOM 0 HA LEU A 24 2.381 2.552 5.331 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.866 2.845 2.346 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.229 1.275 3.035 1.00 0.00 H new ATOM 0 HG LEU A 24 0.050 3.098 4.148 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.549 1.649 2.927 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.461 2.494 1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.188 0.778 2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.740 0.988 5.193 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.623 0.113 4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.928 1.361 5.687 1.00 0.00 H new ATOM 202 N LEU A 25 4.760 3.334 3.187 1.00 0.00 N ATOM 203 CA LEU A 25 6.168 3.117 2.876 1.00 0.00 C ATOM 204 C LEU A 25 7.040 3.422 4.088 1.00 0.00 C ATOM 205 O LEU A 25 7.981 2.686 4.387 1.00 0.00 O ATOM 206 CB LEU A 25 6.589 4.012 1.706 1.00 0.00 C ATOM 207 CG LEU A 25 5.901 3.534 0.424 1.00 0.00 C ATOM 208 CD1 LEU A 25 6.163 4.537 -0.700 1.00 0.00 C ATOM 209 CD2 LEU A 25 6.452 2.161 0.023 1.00 0.00 C ATOM 0 H LEU A 25 4.311 4.067 2.638 1.00 0.00 H new ATOM 0 HA LEU A 25 6.301 2.071 2.601 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.319 5.048 1.911 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.672 3.983 1.583 1.00 0.00 H new ATOM 0 HG LEU A 25 4.828 3.455 0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.673 4.197 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.766 5.512 -0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.236 4.618 -0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.960 1.824 -0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.526 2.236 -0.150 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.263 1.445 0.823 1.00 0.00 H new ATOM 221 N LYS A 26 6.721 4.509 4.781 1.00 0.00 N ATOM 222 CA LYS A 26 7.483 4.900 5.961 1.00 0.00 C ATOM 223 C LYS A 26 7.357 3.844 7.056 1.00 0.00 C ATOM 224 O LYS A 26 8.341 3.487 7.703 1.00 0.00 O ATOM 225 CB LYS A 26 6.975 6.244 6.489 1.00 0.00 C ATOM 226 CG LYS A 26 7.313 7.347 5.485 1.00 0.00 C ATOM 227 CD LYS A 26 6.792 8.688 6.005 1.00 0.00 C ATOM 228 CE LYS A 26 7.135 9.793 5.005 1.00 0.00 C ATOM 229 NZ LYS A 26 6.618 11.097 5.508 1.00 0.00 N1+ ATOM 0 H LYS A 26 5.946 5.131 4.549 1.00 0.00 H new ATOM 0 HA LYS A 26 8.532 4.992 5.678 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.898 6.200 6.648 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.431 6.464 7.454 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.391 7.398 5.334 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.866 7.122 4.517 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.713 8.638 6.152 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.236 8.911 6.975 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.214 9.848 4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.697 9.567 4.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.851 11.849 4.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.586 11.041 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.056 11.313 6.426 1.00 0.00 H new ATOM 243 N GLU A 27 6.140 3.347 7.255 1.00 0.00 N ATOM 244 CA GLU A 27 5.898 2.332 8.273 1.00 0.00 C ATOM 245 C GLU A 27 6.573 1.018 7.894 1.00 0.00 C ATOM 246 O GLU A 27 7.119 0.321 8.749 1.00 0.00 O ATOM 247 CB GLU A 27 4.393 2.107 8.438 1.00 0.00 C ATOM 248 CG GLU A 27 3.753 3.357 9.045 1.00 0.00 C ATOM 249 CD GLU A 27 2.241 3.177 9.136 1.00 0.00 C ATOM 250 OE1 GLU A 27 1.767 2.118 8.760 1.00 0.00 O ATOM 251 OE2 GLU A 27 1.580 4.101 9.580 1.00 0.00 O1- ATOM 0 H GLU A 27 5.312 3.628 6.729 1.00 0.00 H new ATOM 0 HA GLU A 27 6.319 2.683 9.215 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.940 1.886 7.472 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.212 1.245 9.080 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.166 3.542 10.037 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.988 4.229 8.434 1.00 0.00 H new ATOM 258 N LYS A 28 6.529 0.686 6.609 1.00 0.00 N ATOM 259 CA LYS A 28 7.136 -0.548 6.126 1.00 0.00 C ATOM 260 C LYS A 28 8.610 -0.328 5.799 1.00 0.00 C ATOM 261 O LYS A 28 9.008 0.760 5.384 1.00 0.00 O ATOM 262 CB LYS A 28 6.402 -1.038 4.877 1.00 0.00 C ATOM 263 CG LYS A 28 4.981 -1.463 5.253 1.00 0.00 C ATOM 264 CD LYS A 28 4.235 -1.916 3.996 1.00 0.00 C ATOM 265 CE LYS A 28 2.815 -2.345 4.371 1.00 0.00 C ATOM 266 NZ LYS A 28 2.082 -2.760 3.142 1.00 0.00 N1+ ATOM 0 H LYS A 28 6.082 1.251 5.887 1.00 0.00 H new ATOM 0 HA LYS A 28 7.058 -1.300 6.911 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.370 -0.247 4.128 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.938 -1.877 4.433 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.013 -2.273 5.982 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.454 -0.633 5.722 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.201 -1.105 3.269 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.764 -2.745 3.525 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.849 -3.169 5.083 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.292 -1.523 4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.060 -2.774 3.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.280 -2.086 2.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.393 -3.710 2.856 1.00 0.00 H new ATOM 280 N ARG A 29 9.415 -1.368 5.991 1.00 0.00 N ATOM 281 CA ARG A 29 10.844 -1.276 5.713 1.00 0.00 C ATOM 282 C ARG A 29 11.099 -1.294 4.210 1.00 0.00 C ATOM 283 O ARG A 29 10.382 -1.951 3.456 1.00 0.00 O ATOM 284 CB ARG A 29 11.579 -2.446 6.371 1.00 0.00 C ATOM 285 CG ARG A 29 11.528 -2.291 7.892 1.00 0.00 C ATOM 286 CD ARG A 29 12.237 -3.477 8.548 1.00 0.00 C ATOM 287 NE ARG A 29 12.174 -3.361 10.001 1.00 0.00 N ATOM 288 CZ ARG A 29 13.086 -2.669 10.676 1.00 0.00 C ATOM 289 NH1 ARG A 29 14.047 -2.060 10.037 1.00 0.00 N ATOM 290 NH2 ARG A 29 13.005 -2.578 11.975 1.00 0.00 N1+ ATOM 0 H ARG A 29 9.106 -2.277 6.335 1.00 0.00 H new ATOM 0 HA ARG A 29 11.216 -0.336 6.122 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.120 -3.390 6.076 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.615 -2.475 6.032 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.006 -1.358 8.190 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.493 -2.241 8.229 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.771 -4.410 8.230 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.277 -3.513 8.224 1.00 0.00 H new ATOM 0 HE ARG A 29 11.417 -3.819 10.508 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.098 -2.115 9.020 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.747 -1.529 10.555 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.242 -3.038 12.472 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.705 -2.047 12.494 1.00 0.00 H new ATOM 304 N VAL A 30 12.126 -0.568 3.781 1.00 0.00 N ATOM 305 CA VAL A 30 12.470 -0.507 2.366 1.00 0.00 C ATOM 306 C VAL A 30 13.979 -0.630 2.180 1.00 0.00 C ATOM 307 O VAL A 30 14.659 0.347 1.870 1.00 0.00 O ATOM 308 CB VAL A 30 11.984 0.812 1.765 1.00 0.00 C ATOM 309 CG1 VAL A 30 12.495 0.938 0.328 1.00 0.00 C ATOM 310 CG2 VAL A 30 10.454 0.835 1.763 1.00 0.00 C ATOM 0 H VAL A 30 12.731 -0.017 4.389 1.00 0.00 H new ATOM 0 HA VAL A 30 11.982 -1.337 1.855 1.00 0.00 H new ATOM 0 HB VAL A 30 12.362 1.644 2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.148 1.878 -0.100 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.585 0.918 0.326 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.116 0.107 -0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 30 10.105 1.775 1.335 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.078 0.003 1.167 1.00 0.00 H new ATOM 0 HG23 VAL A 30 10.087 0.744 2.785 1.00 0.00 H new ATOM 320 N PRO A 31 14.506 -1.811 2.357 1.00 0.00 N ATOM 321 CA PRO A 31 15.966 -2.073 2.209 1.00 0.00 C ATOM 322 C PRO A 31 16.530 -1.491 0.915 1.00 0.00 C ATOM 323 O PRO A 31 15.855 -1.465 -0.112 1.00 0.00 O ATOM 324 CB PRO A 31 16.059 -3.601 2.199 1.00 0.00 C ATOM 325 CG PRO A 31 14.849 -4.081 2.931 1.00 0.00 C ATOM 326 CD PRO A 31 13.763 -3.027 2.728 1.00 0.00 C ATOM 0 HA PRO A 31 16.546 -1.607 3.006 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.079 -3.986 1.179 1.00 0.00 H new ATOM 0 HB3 PRO A 31 16.973 -3.941 2.686 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.525 -5.049 2.549 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.066 -4.213 3.991 1.00 0.00 H new ATOM 0 HD2 PRO A 31 13.064 -3.321 1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.180 -2.876 3.636 1.00 0.00 H new ATOM 334 N SER A 32 17.768 -1.008 0.984 1.00 0.00 N ATOM 335 CA SER A 32 18.410 -0.413 -0.181 1.00 0.00 C ATOM 336 C SER A 32 18.515 -1.432 -1.309 1.00 0.00 C ATOM 337 O SER A 32 18.444 -1.079 -2.486 1.00 0.00 O ATOM 338 CB SER A 32 19.807 0.088 0.189 1.00 0.00 C ATOM 339 OG SER A 32 20.584 -1.001 0.670 1.00 0.00 O ATOM 0 H SER A 32 18.341 -1.017 1.828 1.00 0.00 H new ATOM 0 HA SER A 32 17.803 0.427 -0.518 1.00 0.00 H new ATOM 0 HB2 SER A 32 20.287 0.536 -0.681 1.00 0.00 H new ATOM 0 HB3 SER A 32 19.738 0.865 0.951 1.00 0.00 H new ATOM 0 HG SER A 32 21.481 -0.684 0.906 1.00 0.00 H new ATOM 345 N ASN A 33 18.684 -2.698 -0.942 1.00 0.00 N ATOM 346 CA ASN A 33 18.799 -3.762 -1.935 1.00 0.00 C ATOM 347 C ASN A 33 17.522 -3.861 -2.763 1.00 0.00 C ATOM 348 O ASN A 33 17.572 -4.046 -3.979 1.00 0.00 O ATOM 349 CB ASN A 33 19.061 -5.098 -1.237 1.00 0.00 C ATOM 350 CG ASN A 33 20.511 -5.171 -0.774 1.00 0.00 C ATOM 351 OD1 ASN A 33 21.355 -4.409 -1.248 1.00 0.00 O ATOM 352 ND2 ASN A 33 20.855 -6.043 0.134 1.00 0.00 N ATOM 0 H ASN A 33 18.744 -3.011 0.027 1.00 0.00 H new ATOM 0 HA ASN A 33 19.632 -3.528 -2.598 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.392 -5.208 -0.383 1.00 0.00 H new ATOM 0 HB3 ASN A 33 18.847 -5.921 -1.918 1.00 0.00 H new ATOM 0 HD21 ASN A 33 21.823 -6.094 0.451 1.00 0.00 H new ATOM 0 HD22 ASN A 33 20.156 -6.674 0.526 1.00 0.00 H new ATOM 359 N ALA A 34 16.378 -3.734 -2.096 1.00 0.00 N ATOM 360 CA ALA A 34 15.093 -3.810 -2.783 1.00 0.00 C ATOM 361 C ALA A 34 14.885 -2.583 -3.664 1.00 0.00 C ATOM 362 O ALA A 34 15.291 -1.478 -3.305 1.00 0.00 O ATOM 363 CB ALA A 34 13.959 -3.906 -1.761 1.00 0.00 C ATOM 0 H ALA A 34 16.314 -3.579 -1.090 1.00 0.00 H new ATOM 0 HA ALA A 34 15.090 -4.700 -3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.003 -3.962 -2.282 1.00 0.00 H new ATOM 0 HB2 ALA A 34 14.093 -4.800 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.971 -3.024 -1.120 1.00 0.00 H new ATOM 369 N SER A 35 14.251 -2.783 -4.820 1.00 0.00 N ATOM 370 CA SER A 35 13.995 -1.691 -5.743 1.00 0.00 C ATOM 371 C SER A 35 12.506 -1.366 -5.790 1.00 0.00 C ATOM 372 O SER A 35 11.770 -1.640 -4.844 1.00 0.00 O ATOM 373 CB SER A 35 14.485 -2.066 -7.141 1.00 0.00 C ATOM 374 OG SER A 35 13.442 -2.729 -7.842 1.00 0.00 O ATOM 0 H SER A 35 13.908 -3.691 -5.134 1.00 0.00 H new ATOM 0 HA SER A 35 14.534 -0.810 -5.394 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.792 -1.172 -7.683 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.360 -2.712 -7.071 1.00 0.00 H new ATOM 0 HG SER A 35 13.753 -2.969 -8.740 1.00 0.00 H new ATOM 380 N TRP A 36 12.075 -0.779 -6.897 1.00 0.00 N ATOM 381 CA TRP A 36 10.670 -0.417 -7.063 1.00 0.00 C ATOM 382 C TRP A 36 9.801 -1.667 -7.161 1.00 0.00 C ATOM 383 O TRP A 36 8.728 -1.738 -6.563 1.00 0.00 O ATOM 384 CB TRP A 36 10.490 0.432 -8.323 1.00 0.00 C ATOM 385 CG TRP A 36 11.122 1.770 -8.116 1.00 0.00 C ATOM 386 CD1 TRP A 36 12.340 2.133 -8.577 1.00 0.00 C ATOM 387 CD2 TRP A 36 10.590 2.929 -7.411 1.00 0.00 C ATOM 388 NE1 TRP A 36 12.593 3.439 -8.198 1.00 0.00 N ATOM 389 CE2 TRP A 36 11.544 3.972 -7.474 1.00 0.00 C ATOM 390 CE3 TRP A 36 9.388 3.172 -6.723 1.00 0.00 C ATOM 391 CZ2 TRP A 36 11.310 5.214 -6.884 1.00 0.00 C ATOM 392 CZ3 TRP A 36 9.148 4.421 -6.127 1.00 0.00 C ATOM 393 CH2 TRP A 36 10.110 5.439 -6.204 1.00 0.00 C ATOM 0 H TRP A 36 12.671 -0.543 -7.690 1.00 0.00 H new ATOM 0 HA TRP A 36 10.361 0.160 -6.191 1.00 0.00 H new ATOM 0 HB2 TRP A 36 10.943 -0.068 -9.179 1.00 0.00 H new ATOM 0 HB3 TRP A 36 9.430 0.549 -8.547 1.00 0.00 H new ATOM 0 HD1 TRP A 36 13.007 1.505 -9.149 1.00 0.00 H new ATOM 0 HE1 TRP A 36 13.448 3.946 -8.425 1.00 0.00 H new ATOM 0 HE3 TRP A 36 8.644 2.393 -6.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 12.051 5.997 -6.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 8.218 4.598 -5.607 1.00 0.00 H new ATOM 0 HH2 TRP A 36 9.924 6.395 -5.738 1.00 0.00 H new ATOM 404 N GLU A 37 10.272 -2.650 -7.921 1.00 0.00 N ATOM 405 CA GLU A 37 9.527 -3.892 -8.094 1.00 0.00 C ATOM 406 C GLU A 37 9.417 -4.641 -6.770 1.00 0.00 C ATOM 407 O GLU A 37 8.345 -5.123 -6.406 1.00 0.00 O ATOM 408 CB GLU A 37 10.225 -4.779 -9.126 1.00 0.00 C ATOM 409 CG GLU A 37 10.129 -4.130 -10.508 1.00 0.00 C ATOM 410 CD GLU A 37 10.899 -4.963 -11.529 1.00 0.00 C ATOM 411 OE1 GLU A 37 11.440 -5.986 -11.143 1.00 0.00 O1- ATOM 412 OE2 GLU A 37 10.935 -4.564 -12.682 1.00 0.00 O ATOM 0 H GLU A 37 11.159 -2.612 -8.423 1.00 0.00 H new ATOM 0 HA GLU A 37 8.524 -3.646 -8.443 1.00 0.00 H new ATOM 0 HB2 GLU A 37 11.270 -4.921 -8.851 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.763 -5.766 -9.144 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.084 -4.046 -10.808 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.533 -3.118 -10.473 1.00 0.00 H new ATOM 419 N GLN A 38 10.533 -4.730 -6.053 1.00 0.00 N ATOM 420 CA GLN A 38 10.549 -5.419 -4.768 1.00 0.00 C ATOM 421 C GLN A 38 9.753 -4.637 -3.728 1.00 0.00 C ATOM 422 O GLN A 38 9.029 -5.218 -2.922 1.00 0.00 O ATOM 423 CB GLN A 38 11.990 -5.592 -4.286 1.00 0.00 C ATOM 424 CG GLN A 38 12.721 -6.572 -5.205 1.00 0.00 C ATOM 425 CD GLN A 38 14.162 -6.746 -4.737 1.00 0.00 C ATOM 426 OE1 GLN A 38 14.407 -6.976 -3.552 1.00 0.00 O ATOM 427 NE2 GLN A 38 15.136 -6.657 -5.601 1.00 0.00 N ATOM 0 H GLN A 38 11.431 -4.337 -6.337 1.00 0.00 H new ATOM 0 HA GLN A 38 10.089 -6.399 -4.898 1.00 0.00 H new ATOM 0 HB2 GLN A 38 12.502 -4.630 -4.283 1.00 0.00 H new ATOM 0 HB3 GLN A 38 12.000 -5.962 -3.261 1.00 0.00 H new ATOM 0 HG2 GLN A 38 12.210 -7.535 -5.204 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.705 -6.204 -6.231 1.00 0.00 H new ATOM 0 HE21 GLN A 38 14.932 -6.467 -6.582 1.00 0.00 H new ATOM 0 HE22 GLN A 38 16.102 -6.778 -5.295 1.00 0.00 H new ATOM 436 N ALA A 39 9.894 -3.316 -3.753 1.00 0.00 N ATOM 437 CA ALA A 39 9.185 -2.464 -2.803 1.00 0.00 C ATOM 438 C ALA A 39 7.677 -2.608 -2.976 1.00 0.00 C ATOM 439 O ALA A 39 6.935 -2.675 -1.995 1.00 0.00 O ATOM 440 CB ALA A 39 9.586 -1.003 -3.016 1.00 0.00 C ATOM 0 H ALA A 39 10.487 -2.815 -4.414 1.00 0.00 H new ATOM 0 HA ALA A 39 9.455 -2.773 -1.793 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.054 -0.372 -2.304 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.660 -0.895 -2.864 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.330 -0.700 -4.031 1.00 0.00 H new ATOM 446 N MET A 40 7.232 -2.660 -4.226 1.00 0.00 N ATOM 447 CA MET A 40 5.809 -2.803 -4.515 1.00 0.00 C ATOM 448 C MET A 40 5.292 -4.152 -4.022 1.00 0.00 C ATOM 449 O MET A 40 4.197 -4.252 -3.488 1.00 0.00 O ATOM 450 CB MET A 40 5.566 -2.681 -6.019 1.00 0.00 C ATOM 451 CG MET A 40 5.669 -1.212 -6.436 1.00 0.00 C ATOM 452 SD MET A 40 5.529 -1.088 -8.238 1.00 0.00 S ATOM 453 CE MET A 40 3.816 -1.655 -8.374 1.00 0.00 C ATOM 0 H MET A 40 7.830 -2.606 -5.050 1.00 0.00 H new ATOM 0 HA MET A 40 5.272 -2.010 -3.995 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.297 -3.277 -6.566 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.581 -3.074 -6.272 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.881 -0.631 -5.958 1.00 0.00 H new ATOM 0 HG3 MET A 40 6.619 -0.794 -6.104 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.362 -1.229 -9.269 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.797 -2.743 -8.440 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.256 -1.335 -7.495 1.00 0.00 H new ATOM 463 N LYS A 41 6.091 -5.189 -4.218 1.00 0.00 N ATOM 464 CA LYS A 41 5.709 -6.529 -3.793 1.00 0.00 C ATOM 465 C LYS A 41 5.652 -6.619 -2.271 1.00 0.00 C ATOM 466 O LYS A 41 4.842 -7.358 -1.711 1.00 0.00 O ATOM 467 CB LYS A 41 6.703 -7.557 -4.333 1.00 0.00 C ATOM 468 CG LYS A 41 6.215 -8.970 -3.997 1.00 0.00 C ATOM 469 CD LYS A 41 7.179 -9.998 -4.595 1.00 0.00 C ATOM 470 CE LYS A 41 6.683 -11.409 -4.272 1.00 0.00 C ATOM 471 NZ LYS A 41 7.611 -12.411 -4.870 1.00 0.00 N1+ ATOM 0 H LYS A 41 7.005 -5.131 -4.667 1.00 0.00 H new ATOM 0 HA LYS A 41 4.718 -6.742 -4.192 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.808 -7.445 -5.412 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.688 -7.389 -3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 41 6.154 -9.098 -2.916 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.211 -9.123 -4.393 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.248 -9.863 -5.674 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.181 -9.851 -4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.627 -11.548 -3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.676 -11.551 -4.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.274 -13.370 -4.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.643 -12.283 -5.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.564 -12.280 -4.475 1.00 0.00 H new ATOM 485 N MET A 42 6.542 -5.890 -1.610 1.00 0.00 N ATOM 486 CA MET A 42 6.600 -5.914 -0.154 1.00 0.00 C ATOM 487 C MET A 42 5.301 -5.413 0.460 1.00 0.00 C ATOM 488 O MET A 42 4.778 -6.015 1.397 1.00 0.00 O ATOM 489 CB MET A 42 7.759 -5.038 0.332 1.00 0.00 C ATOM 490 CG MET A 42 9.081 -5.800 0.188 1.00 0.00 C ATOM 491 SD MET A 42 9.149 -7.144 1.398 1.00 0.00 S ATOM 492 CE MET A 42 9.746 -6.163 2.798 1.00 0.00 C ATOM 0 H MET A 42 7.228 -5.280 -2.054 1.00 0.00 H new ATOM 0 HA MET A 42 6.754 -6.947 0.159 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.796 -4.114 -0.246 1.00 0.00 H new ATOM 0 HB3 MET A 42 7.602 -4.756 1.373 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.172 -6.202 -0.821 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.921 -5.121 0.337 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.030 -6.828 3.613 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.612 -5.577 2.489 1.00 0.00 H new ATOM 0 HE3 MET A 42 8.956 -5.492 3.135 1.00 0.00 H new ATOM 502 N ILE A 43 4.788 -4.314 -0.075 1.00 0.00 N ATOM 503 CA ILE A 43 3.547 -3.740 0.430 1.00 0.00 C ATOM 504 C ILE A 43 2.346 -4.589 0.028 1.00 0.00 C ATOM 505 O ILE A 43 1.333 -4.605 0.722 1.00 0.00 O ATOM 506 CB ILE A 43 3.377 -2.319 -0.108 1.00 0.00 C ATOM 507 CG1 ILE A 43 3.460 -2.338 -1.633 1.00 0.00 C ATOM 508 CG2 ILE A 43 4.490 -1.420 0.447 1.00 0.00 C ATOM 509 CD1 ILE A 43 3.080 -0.967 -2.190 1.00 0.00 C ATOM 0 H ILE A 43 5.207 -3.805 -0.853 1.00 0.00 H new ATOM 0 HA ILE A 43 3.601 -3.716 1.518 1.00 0.00 H new ATOM 0 HB ILE A 43 2.407 -1.931 0.202 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.470 -2.601 -1.948 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.792 -3.101 -2.033 1.00 0.00 H new ATOM 0 HG21 ILE A 43 4.366 -0.408 0.062 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.435 -1.403 1.535 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.460 -1.810 0.138 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.141 -0.987 -3.278 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.062 -0.721 -1.888 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.766 -0.214 -1.802 1.00 0.00 H new ATOM 521 N ILE A 44 2.474 -5.288 -1.090 1.00 0.00 N ATOM 522 CA ILE A 44 1.396 -6.138 -1.575 1.00 0.00 C ATOM 523 C ILE A 44 1.136 -7.282 -0.605 1.00 0.00 C ATOM 524 O ILE A 44 -0.015 -7.627 -0.332 1.00 0.00 O ATOM 525 CB ILE A 44 1.745 -6.696 -2.954 1.00 0.00 C ATOM 526 CG1 ILE A 44 1.490 -5.627 -4.019 1.00 0.00 C ATOM 527 CG2 ILE A 44 0.880 -7.922 -3.244 1.00 0.00 C ATOM 528 CD1 ILE A 44 2.116 -6.064 -5.344 1.00 0.00 C ATOM 0 H ILE A 44 3.309 -5.284 -1.676 1.00 0.00 H new ATOM 0 HA ILE A 44 0.492 -5.534 -1.652 1.00 0.00 H new ATOM 0 HB ILE A 44 2.797 -6.982 -2.972 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.418 -5.473 -4.145 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.914 -4.674 -3.701 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.130 -8.319 -4.228 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.064 -8.685 -2.487 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.172 -7.638 -3.224 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.934 -5.302 -6.101 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.190 -6.196 -5.213 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.671 -7.006 -5.663 1.00 0.00 H new ATOM 540 N ASN A 45 2.211 -7.874 -0.094 1.00 0.00 N ATOM 541 CA ASN A 45 2.082 -8.988 0.836 1.00 0.00 C ATOM 542 C ASN A 45 1.308 -8.555 2.078 1.00 0.00 C ATOM 543 O ASN A 45 0.451 -9.289 2.565 1.00 0.00 O ATOM 544 CB ASN A 45 3.471 -9.483 1.249 1.00 0.00 C ATOM 545 CG ASN A 45 3.341 -10.650 2.225 1.00 0.00 C ATOM 546 OD1 ASN A 45 2.266 -10.881 2.775 1.00 0.00 O ATOM 547 ND2 ASN A 45 4.382 -11.388 2.487 1.00 0.00 N ATOM 0 H ASN A 45 3.171 -7.604 -0.306 1.00 0.00 H new ATOM 0 HA ASN A 45 1.539 -9.794 0.341 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.031 -9.796 0.368 1.00 0.00 H new ATOM 0 HB3 ASN A 45 4.032 -8.672 1.712 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.306 -12.160 3.150 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.273 -11.194 2.029 1.00 0.00 H new ATOM 554 N ASP A 46 1.614 -7.357 2.572 1.00 0.00 N ATOM 555 CA ASP A 46 0.947 -6.830 3.747 1.00 0.00 C ATOM 556 C ASP A 46 -0.573 -7.012 3.624 1.00 0.00 C ATOM 557 O ASP A 46 -1.216 -6.334 2.816 1.00 0.00 O ATOM 558 CB ASP A 46 1.271 -5.358 3.934 1.00 0.00 C ATOM 559 CG ASP A 46 0.820 -4.892 5.318 1.00 0.00 C ATOM 560 OD1 ASP A 46 0.777 -5.715 6.219 1.00 0.00 O ATOM 561 OD2 ASP A 46 0.525 -3.716 5.455 1.00 0.00 O1- ATOM 0 H ASP A 46 2.320 -6.738 2.173 1.00 0.00 H new ATOM 0 HA ASP A 46 1.305 -7.382 4.616 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.343 -5.196 3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.775 -4.768 3.164 1.00 0.00 H new ATOM 566 N PRO A 47 -1.153 -7.898 4.393 1.00 0.00 N ATOM 567 CA PRO A 47 -2.615 -8.162 4.355 1.00 0.00 C ATOM 568 C PRO A 47 -3.435 -6.875 4.384 1.00 0.00 C ATOM 569 O PRO A 47 -4.497 -6.795 3.767 1.00 0.00 O ATOM 570 CB PRO A 47 -2.856 -8.984 5.625 1.00 0.00 C ATOM 571 CG PRO A 47 -1.559 -9.655 5.923 1.00 0.00 C ATOM 572 CD PRO A 47 -0.471 -8.755 5.381 1.00 0.00 C ATOM 0 HA PRO A 47 -2.918 -8.670 3.439 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.165 -8.345 6.452 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.650 -9.716 5.473 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -1.438 -9.805 6.996 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -1.516 -10.639 5.456 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.017 -8.161 6.174 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.328 -9.334 4.918 1.00 0.00 H new ATOM 580 N ARG A 48 -2.936 -5.874 5.099 1.00 0.00 N ATOM 581 CA ARG A 48 -3.634 -4.597 5.197 1.00 0.00 C ATOM 582 C ARG A 48 -3.771 -3.950 3.821 1.00 0.00 C ATOM 583 O ARG A 48 -4.754 -3.264 3.542 1.00 0.00 O ATOM 584 CB ARG A 48 -2.870 -3.656 6.130 1.00 0.00 C ATOM 585 CG ARG A 48 -2.988 -4.156 7.570 1.00 0.00 C ATOM 586 CD ARG A 48 -2.195 -3.235 8.498 1.00 0.00 C ATOM 587 NE ARG A 48 -2.282 -3.712 9.874 1.00 0.00 N ATOM 588 CZ ARG A 48 -3.293 -3.361 10.663 1.00 0.00 C ATOM 589 NH1 ARG A 48 -4.218 -2.552 10.220 1.00 0.00 N ATOM 590 NH2 ARG A 48 -3.330 -3.777 11.900 1.00 0.00 N1+ ATOM 0 H ARG A 48 -2.058 -5.920 5.616 1.00 0.00 H new ATOM 0 HA ARG A 48 -4.630 -4.780 5.599 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.822 -3.608 5.836 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -3.270 -2.645 6.051 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.035 -4.181 7.873 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.611 -5.176 7.644 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.152 -3.199 8.183 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.583 -2.219 8.432 1.00 0.00 H new ATOM 0 HE ARG A 48 -1.553 -4.326 10.238 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -4.165 -2.189 9.268 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -4.993 -2.283 10.826 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.583 -4.371 12.261 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -4.105 -3.508 12.506 1.00 0.00 H new ATOM 604 N TYR A 49 -2.780 -4.177 2.965 1.00 0.00 N ATOM 605 CA TYR A 49 -2.800 -3.609 1.622 1.00 0.00 C ATOM 606 C TYR A 49 -4.022 -4.098 0.853 1.00 0.00 C ATOM 607 O TYR A 49 -4.687 -3.320 0.167 1.00 0.00 O ATOM 608 CB TYR A 49 -1.528 -4.004 0.868 1.00 0.00 C ATOM 609 CG TYR A 49 -1.601 -3.487 -0.548 1.00 0.00 C ATOM 610 CD1 TYR A 49 -1.456 -2.119 -0.801 1.00 0.00 C ATOM 611 CD2 TYR A 49 -1.810 -4.377 -1.608 1.00 0.00 C ATOM 612 CE1 TYR A 49 -1.522 -1.640 -2.114 1.00 0.00 C ATOM 613 CE2 TYR A 49 -1.877 -3.899 -2.922 1.00 0.00 C ATOM 614 CZ TYR A 49 -1.732 -2.529 -3.175 1.00 0.00 C ATOM 615 OH TYR A 49 -1.797 -2.056 -4.470 1.00 0.00 O ATOM 0 H TYR A 49 -1.959 -4.745 3.175 1.00 0.00 H new ATOM 0 HA TYR A 49 -2.848 -2.523 1.707 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -0.652 -3.594 1.371 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -1.416 -5.088 0.865 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.293 -1.433 0.017 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -1.920 -5.433 -1.412 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.411 -0.584 -2.309 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.040 -4.586 -3.740 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.946 -2.805 -5.085 1.00 0.00 H new ATOM 625 N SER A 50 -4.315 -5.388 0.974 1.00 0.00 N ATOM 626 CA SER A 50 -5.461 -5.969 0.282 1.00 0.00 C ATOM 627 C SER A 50 -6.750 -5.275 0.710 1.00 0.00 C ATOM 628 O SER A 50 -7.592 -4.940 -0.123 1.00 0.00 O ATOM 629 CB SER A 50 -5.557 -7.462 0.595 1.00 0.00 C ATOM 630 OG SER A 50 -6.836 -7.942 0.208 1.00 0.00 O ATOM 0 H SER A 50 -3.780 -6.047 1.540 1.00 0.00 H new ATOM 0 HA SER A 50 -5.324 -5.831 -0.790 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.776 -8.007 0.065 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.399 -7.633 1.660 1.00 0.00 H new ATOM 0 HG SER A 50 -6.900 -8.900 0.406 1.00 0.00 H new ATOM 636 N ALA A 51 -6.895 -5.054 2.013 1.00 0.00 N ATOM 637 CA ALA A 51 -8.082 -4.392 2.539 1.00 0.00 C ATOM 638 C ALA A 51 -8.159 -2.952 2.038 1.00 0.00 C ATOM 639 O ALA A 51 -9.243 -2.434 1.772 1.00 0.00 O ATOM 640 CB ALA A 51 -8.053 -4.403 4.068 1.00 0.00 C ATOM 0 H ALA A 51 -6.210 -5.322 2.719 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.961 -4.933 2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.944 -3.906 4.452 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -8.030 -5.433 4.424 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -7.165 -3.878 4.419 1.00 0.00 H new ATOM 646 N LEU A 52 -7.001 -2.311 1.916 1.00 0.00 N ATOM 647 CA LEU A 52 -6.949 -0.931 1.449 1.00 0.00 C ATOM 648 C LEU A 52 -7.504 -0.823 0.033 1.00 0.00 C ATOM 649 O LEU A 52 -8.245 0.107 -0.284 1.00 0.00 O ATOM 650 CB LEU A 52 -5.504 -0.426 1.474 1.00 0.00 C ATOM 651 CG LEU A 52 -5.461 1.018 0.968 1.00 0.00 C ATOM 652 CD1 LEU A 52 -4.542 1.846 1.867 1.00 0.00 C ATOM 653 CD2 LEU A 52 -4.921 1.040 -0.466 1.00 0.00 C ATOM 0 H LEU A 52 -6.093 -2.722 2.132 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.559 -0.319 2.113 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.106 -0.480 2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -4.875 -1.060 0.850 1.00 0.00 H new ATOM 0 HG LEU A 52 -6.466 1.439 0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.511 2.874 1.507 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.922 1.830 2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.537 1.424 1.847 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.890 2.068 -0.827 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.916 0.619 -0.483 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -5.573 0.449 -1.109 1.00 0.00 H new ATOM 665 N ALA A 53 -7.140 -1.779 -0.815 1.00 0.00 N ATOM 666 CA ALA A 53 -7.606 -1.778 -2.197 1.00 0.00 C ATOM 667 C ALA A 53 -9.126 -1.902 -2.249 1.00 0.00 C ATOM 668 O ALA A 53 -9.780 -1.278 -3.084 1.00 0.00 O ATOM 669 CB ALA A 53 -6.972 -2.942 -2.962 1.00 0.00 C ATOM 0 H ALA A 53 -6.529 -2.559 -0.573 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.313 -0.836 -2.660 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.325 -2.935 -3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.887 -2.838 -2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.252 -3.883 -2.489 1.00 0.00 H new ATOM 675 N LYS A 54 -9.680 -2.709 -1.350 1.00 0.00 N ATOM 676 CA LYS A 54 -11.125 -2.904 -1.302 1.00 0.00 C ATOM 677 C LYS A 54 -11.832 -1.594 -0.974 1.00 0.00 C ATOM 678 O LYS A 54 -12.862 -1.269 -1.565 1.00 0.00 O ATOM 679 CB LYS A 54 -11.472 -3.953 -0.243 1.00 0.00 C ATOM 680 CG LYS A 54 -10.957 -5.322 -0.691 1.00 0.00 C ATOM 681 CD LYS A 54 -11.291 -6.368 0.374 1.00 0.00 C ATOM 682 CE LYS A 54 -10.782 -7.738 -0.077 1.00 0.00 C ATOM 683 NZ LYS A 54 -11.099 -8.754 0.964 1.00 0.00 N1+ ATOM 0 H LYS A 54 -9.156 -3.235 -0.650 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.461 -3.248 -2.280 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.026 -3.680 0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.551 -3.990 -0.093 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.411 -5.599 -1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.880 -5.282 -0.851 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.833 -6.093 1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.368 -6.404 0.538 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.245 -8.016 -1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.706 -7.700 -0.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.753 -9.685 0.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.638 -8.491 1.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.128 -8.797 1.105 1.00 0.00 H new ATOM 697 N LEU A 55 -11.274 -0.845 -0.028 1.00 0.00 N ATOM 698 CA LEU A 55 -11.861 0.428 0.370 1.00 0.00 C ATOM 699 C LEU A 55 -13.344 0.260 0.689 1.00 0.00 C ATOM 700 O LEU A 55 -14.176 0.165 -0.213 1.00 0.00 O ATOM 701 CB LEU A 55 -11.691 1.455 -0.751 1.00 0.00 C ATOM 702 CG LEU A 55 -11.428 2.835 -0.146 1.00 0.00 C ATOM 703 CD1 LEU A 55 -9.950 2.954 0.234 1.00 0.00 C ATOM 704 CD2 LEU A 55 -11.779 3.916 -1.170 1.00 0.00 C ATOM 0 H LEU A 55 -10.422 -1.096 0.474 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.347 0.779 1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -10.863 1.167 -1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -12.587 1.483 -1.371 1.00 0.00 H new ATOM 0 HG LEU A 55 -12.043 2.964 0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -9.763 3.938 0.665 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.699 2.184 0.964 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.334 2.825 -0.656 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -11.592 4.900 -0.739 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -11.164 3.787 -2.061 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -12.832 3.833 -1.441 1.00 0.00 H new ATOM 716 N SER A 56 -13.667 0.225 1.978 1.00 0.00 N ATOM 717 CA SER A 56 -15.053 0.068 2.403 1.00 0.00 C ATOM 718 C SER A 56 -15.185 0.316 3.902 1.00 0.00 C ATOM 719 O SER A 56 -14.404 -0.206 4.698 1.00 0.00 O ATOM 720 CB SER A 56 -15.544 -1.341 2.071 1.00 0.00 C ATOM 721 OG SER A 56 -16.926 -1.443 2.386 1.00 0.00 O ATOM 0 H SER A 56 -12.994 0.303 2.741 1.00 0.00 H new ATOM 0 HA SER A 56 -15.662 0.799 1.871 1.00 0.00 H new ATOM 0 HB2 SER A 56 -15.383 -1.555 1.014 1.00 0.00 H new ATOM 0 HB3 SER A 56 -14.975 -2.079 2.636 1.00 0.00 H new ATOM 0 HG SER A 56 -17.244 -2.345 2.173 1.00 0.00 H new TER 727 SER A 56