USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 207 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 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.609 K(o=-0.61,f=-0.017) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 151:sc= 1.14 USER MOD Single : A 14 ASN : amide:sc= 1.19 K(o=1.2,f=-0.033) USER MOD Single : A 15 LYS NZ :NH3+ 168:sc= -0.806 (180deg=-0.973) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 12.778 -8.374 2.657 1.00 0.00 N ATOM 2 CA LEU A 1 11.877 -7.340 3.215 1.00 0.00 C ATOM 3 C LEU A 1 11.644 -6.221 2.205 1.00 0.00 C ATOM 4 O LEU A 1 10.537 -6.081 1.681 1.00 0.00 O ATOM 5 CB LEU A 1 12.467 -6.761 4.506 1.00 0.00 C ATOM 6 CG LEU A 1 11.643 -5.650 5.166 1.00 0.00 C ATOM 7 CD1 LEU A 1 10.269 -6.165 5.573 1.00 0.00 C ATOM 8 CD2 LEU A 1 12.382 -5.083 6.369 1.00 0.00 C ATOM 0 H1 LEU A 1 12.922 -9.125 3.361 1.00 0.00 H new ATOM 0 H2 LEU A 1 12.351 -8.780 1.800 1.00 0.00 H new ATOM 0 H3 LEU A 1 13.694 -7.944 2.417 1.00 0.00 H new ATOM 0 HA LEU A 1 10.920 -7.810 3.439 1.00 0.00 H new ATOM 0 HB2 LEU A 1 12.592 -7.572 5.224 1.00 0.00 H new ATOM 0 HB3 LEU A 1 13.461 -6.372 4.288 1.00 0.00 H new ATOM 0 HG LEU A 1 11.503 -4.850 4.439 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.702 -5.359 6.039 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.737 -6.519 4.690 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.383 -6.985 6.281 1.00 0.00 H new ATOM 0 HD21 LEU A 1 11.783 -4.295 6.826 1.00 0.00 H new ATOM 0 HD22 LEU A 1 12.555 -5.876 7.097 1.00 0.00 H new ATOM 0 HD23 LEU A 1 13.339 -4.671 6.047 1.00 0.00 H new ATOM 22 N ARG A 2 12.697 -5.441 1.936 1.00 0.00 N ATOM 23 CA ARG A 2 12.631 -4.283 1.041 1.00 0.00 C ATOM 24 C ARG A 2 11.851 -3.144 1.667 1.00 0.00 C ATOM 25 O ARG A 2 10.728 -3.305 2.139 1.00 0.00 O ATOM 26 CB ARG A 2 12.017 -4.630 -0.312 1.00 0.00 C ATOM 27 CG ARG A 2 13.031 -4.997 -1.386 1.00 0.00 C ATOM 28 CD ARG A 2 14.002 -6.063 -0.910 1.00 0.00 C ATOM 29 NE ARG A 2 15.008 -6.382 -1.918 1.00 0.00 N ATOM 30 CZ ARG A 2 15.644 -7.550 -1.993 1.00 0.00 C ATOM 31 NH1 ARG A 2 15.382 -8.512 -1.117 1.00 0.00 N ATOM 32 NH2 ARG A 2 16.547 -7.757 -2.941 1.00 0.00 N ATOM 0 H ARG A 2 13.622 -5.597 2.335 1.00 0.00 H new ATOM 0 HA ARG A 2 13.662 -3.968 0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.327 -5.463 -0.181 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.429 -3.780 -0.659 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.507 -5.354 -2.273 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.586 -4.106 -1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.497 -5.721 -0.001 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.449 -6.966 -0.652 1.00 0.00 H new ATOM 0 HE ARG A 2 15.238 -5.667 -2.608 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.691 -8.359 -0.382 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.871 -9.405 -1.178 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.756 -7.021 -3.615 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.033 -8.652 -2.996 1.00 0.00 H new ATOM 46 N LEU A 3 12.464 -1.982 1.633 1.00 0.00 N ATOM 47 CA LEU A 3 11.899 -0.793 2.237 1.00 0.00 C ATOM 48 C LEU A 3 10.857 -0.162 1.333 1.00 0.00 C ATOM 49 O LEU A 3 9.700 -0.015 1.711 1.00 0.00 O ATOM 50 CB LEU A 3 13.010 0.216 2.538 1.00 0.00 C ATOM 51 CG LEU A 3 12.536 1.598 2.992 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.638 1.486 4.209 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.728 2.494 3.291 1.00 0.00 C ATOM 0 H LEU A 3 13.369 -1.833 1.186 1.00 0.00 H new ATOM 0 HA LEU A 3 11.410 -1.083 3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.656 -0.200 3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.621 0.336 1.643 1.00 0.00 H new ATOM 0 HG LEU A 3 11.958 2.045 2.183 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.313 2.481 4.514 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.767 0.879 3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.188 1.018 5.025 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.375 3.474 3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.330 2.047 4.082 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.335 2.604 2.392 1.00 0.00 H new ATOM 65 N ILE A 4 11.271 0.180 0.132 1.00 0.00 N ATOM 66 CA ILE A 4 10.426 0.915 -0.796 1.00 0.00 C ATOM 67 C ILE A 4 9.196 0.107 -1.197 1.00 0.00 C ATOM 68 O ILE A 4 8.114 0.656 -1.405 1.00 0.00 O ATOM 69 CB ILE A 4 11.237 1.327 -2.037 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.255 2.402 -1.642 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.329 1.811 -3.159 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.632 3.718 -1.220 1.00 0.00 C ATOM 0 H ILE A 4 12.198 -0.041 -0.232 1.00 0.00 H new ATOM 0 HA ILE A 4 10.073 1.814 -0.291 1.00 0.00 H new ATOM 0 HB ILE A 4 11.770 0.455 -2.417 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.868 2.024 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.923 2.582 -2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.934 2.094 -4.020 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.644 1.012 -3.443 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.757 2.674 -2.818 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.419 4.425 -0.956 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.042 4.122 -2.043 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.987 3.555 -0.357 1.00 0.00 H new ATOM 84 N HIS A 5 9.355 -1.203 -1.253 1.00 0.00 N ATOM 85 CA HIS A 5 8.262 -2.086 -1.649 1.00 0.00 C ATOM 86 C HIS A 5 7.264 -2.219 -0.511 1.00 0.00 C ATOM 87 O HIS A 5 6.073 -2.437 -0.730 1.00 0.00 O ATOM 88 CB HIS A 5 8.796 -3.459 -2.053 1.00 0.00 C ATOM 89 CG HIS A 5 9.793 -3.394 -3.165 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.539 -3.833 -4.441 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.055 -2.917 -3.177 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.606 -3.627 -5.189 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.540 -3.073 -4.446 1.00 0.00 N ATOM 0 H HIS A 5 10.227 -1.683 -1.031 1.00 0.00 H new ATOM 0 HA HIS A 5 7.758 -1.650 -2.512 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.257 -3.933 -1.186 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.962 -4.092 -2.357 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.585 -2.490 -2.338 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.698 -3.872 -6.237 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.471 -2.804 -4.764 1.00 0.00 H new ATOM 102 N ALA A 6 7.761 -2.047 0.704 1.00 0.00 N ATOM 103 CA ALA A 6 6.927 -2.103 1.886 1.00 0.00 C ATOM 104 C ALA A 6 6.261 -0.760 2.087 1.00 0.00 C ATOM 105 O ALA A 6 5.197 -0.659 2.693 1.00 0.00 O ATOM 106 CB ALA A 6 7.764 -2.462 3.097 1.00 0.00 C ATOM 0 H ALA A 6 8.747 -1.866 0.894 1.00 0.00 H new ATOM 0 HA ALA A 6 6.162 -2.869 1.758 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.127 -2.501 3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.230 -3.435 2.942 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.538 -1.708 3.241 1.00 0.00 H new ATOM 112 N VAL A 7 6.919 0.269 1.578 1.00 0.00 N ATOM 113 CA VAL A 7 6.399 1.618 1.618 1.00 0.00 C ATOM 114 C VAL A 7 5.244 1.779 0.648 1.00 0.00 C ATOM 115 O VAL A 7 4.131 2.120 1.035 1.00 0.00 O ATOM 116 CB VAL A 7 7.496 2.648 1.276 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.898 4.006 0.930 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.470 2.772 2.428 1.00 0.00 C ATOM 0 H VAL A 7 7.830 0.188 1.126 1.00 0.00 H new ATOM 0 HA VAL A 7 6.046 1.800 2.633 1.00 0.00 H new ATOM 0 HB VAL A 7 8.032 2.292 0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.699 4.707 0.695 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.239 3.904 0.067 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.327 4.380 1.780 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.240 3.501 2.176 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.938 3.100 3.321 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.935 1.804 2.617 1.00 0.00 H new ATOM 128 N ARG A 8 5.517 1.516 -0.615 1.00 0.00 N ATOM 129 CA ARG A 8 4.526 1.694 -1.657 1.00 0.00 C ATOM 130 C ARG A 8 3.372 0.718 -1.474 1.00 0.00 C ATOM 131 O ARG A 8 2.211 1.077 -1.650 1.00 0.00 O ATOM 132 CB ARG A 8 5.185 1.535 -3.020 1.00 0.00 C ATOM 133 CG ARG A 8 6.247 2.592 -3.280 1.00 0.00 C ATOM 134 CD ARG A 8 6.913 2.398 -4.635 1.00 0.00 C ATOM 135 NE ARG A 8 5.973 2.549 -5.748 1.00 0.00 N ATOM 136 CZ ARG A 8 6.093 1.910 -6.913 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.128 1.103 -7.130 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.185 2.089 -7.867 1.00 0.00 N ATOM 0 H ARG A 8 6.421 1.177 -0.945 1.00 0.00 H new ATOM 0 HA ARG A 8 4.110 2.700 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.637 0.546 -3.088 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.423 1.591 -3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.794 3.582 -3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.001 2.551 -2.494 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.722 3.121 -4.746 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.364 1.406 -4.676 1.00 0.00 H new ATOM 0 HE ARG A 8 5.181 3.179 -5.625 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.833 0.971 -6.405 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.217 0.616 -8.022 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.396 2.715 -7.709 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.278 1.600 -8.757 1.00 0.00 H new ATOM 152 N GLY A 9 3.695 -0.501 -1.064 1.00 0.00 N ATOM 153 CA GLY A 9 2.665 -1.478 -0.766 1.00 0.00 C ATOM 154 C GLY A 9 1.936 -1.160 0.523 1.00 0.00 C ATOM 155 O GLY A 9 1.001 -1.858 0.911 1.00 0.00 O ATOM 0 H GLY A 9 4.651 -0.831 -0.932 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.950 -1.513 -1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.115 -2.468 -0.693 1.00 0.00 H new ATOM 159 N TYR A 10 2.381 -0.110 1.196 1.00 0.00 N ATOM 160 CA TYR A 10 1.711 0.394 2.371 1.00 0.00 C ATOM 161 C TYR A 10 0.693 1.461 1.979 1.00 0.00 C ATOM 162 O TYR A 10 -0.512 1.266 2.141 1.00 0.00 O ATOM 163 CB TYR A 10 2.754 0.946 3.352 1.00 0.00 C ATOM 164 CG TYR A 10 2.262 2.031 4.272 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.228 1.818 5.170 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.861 3.275 4.240 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.802 2.824 6.013 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.445 4.288 5.074 1.00 0.00 C ATOM 169 CZ TYR A 10 1.414 4.060 5.962 1.00 0.00 C ATOM 170 OH TYR A 10 0.996 5.071 6.799 1.00 0.00 O ATOM 0 H TYR A 10 3.218 0.413 0.938 1.00 0.00 H new ATOM 0 HA TYR A 10 1.168 -0.414 2.862 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.130 0.122 3.958 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.598 1.332 2.780 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.749 0.851 5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.670 3.456 3.548 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.005 2.645 6.708 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.923 5.256 5.033 1.00 0.00 H new ATOM 0 HH TYR A 10 1.533 5.874 6.635 1.00 0.00 H new ATOM 180 N TRP A 11 1.166 2.573 1.425 1.00 0.00 N ATOM 181 CA TRP A 11 0.301 3.726 1.224 1.00 0.00 C ATOM 182 C TRP A 11 -0.570 3.612 -0.025 1.00 0.00 C ATOM 183 O TRP A 11 -1.659 4.176 -0.061 1.00 0.00 O ATOM 184 CB TRP A 11 1.094 5.039 1.232 1.00 0.00 C ATOM 185 CG TRP A 11 2.097 5.214 0.130 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.381 4.760 0.102 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.906 5.952 -1.079 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.997 5.158 -1.061 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.111 5.893 -1.803 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.829 6.650 -1.621 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.268 6.514 -3.040 1.00 0.00 C ATOM 192 CZ3 TRP A 11 0.982 7.268 -2.847 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.194 7.196 -3.547 1.00 0.00 C ATOM 0 H TRP A 11 2.129 2.698 1.112 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.381 3.740 2.074 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.386 5.867 1.186 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.616 5.118 2.186 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.847 4.173 0.880 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.957 4.941 -1.328 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.110 6.707 -1.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.202 6.460 -3.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.154 7.815 -3.273 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.283 7.688 -4.504 1.00 0.00 H new ATOM 204 N LEU A 12 -0.132 2.858 -1.027 1.00 0.00 N ATOM 205 CA LEU A 12 -0.914 2.700 -2.250 1.00 0.00 C ATOM 206 C LEU A 12 -2.047 1.742 -1.977 1.00 0.00 C ATOM 207 O LEU A 12 -3.097 1.778 -2.608 1.00 0.00 O ATOM 208 CB LEU A 12 -0.042 2.168 -3.386 1.00 0.00 C ATOM 209 CG LEU A 12 1.062 3.114 -3.846 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.976 2.427 -4.847 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.450 4.359 -4.453 1.00 0.00 C ATOM 0 H LEU A 12 0.752 2.350 -1.019 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.308 3.670 -2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.413 1.230 -3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.682 1.938 -4.238 1.00 0.00 H new ATOM 0 HG LEU A 12 1.662 3.399 -2.982 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.756 3.120 -5.162 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.432 1.553 -4.383 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.396 2.115 -5.715 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.243 5.032 -4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.166 4.082 -5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.168 4.861 -3.708 1.00 0.00 H new ATOM 223 N THR A 13 -1.801 0.904 -0.999 1.00 0.00 N ATOM 224 CA THR A 13 -2.722 -0.091 -0.556 1.00 0.00 C ATOM 225 C THR A 13 -3.716 0.498 0.456 1.00 0.00 C ATOM 226 O THR A 13 -4.718 -0.125 0.809 1.00 0.00 O ATOM 227 CB THR A 13 -1.883 -1.204 0.070 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.948 -1.700 -0.896 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.729 -2.330 0.564 1.00 0.00 C ATOM 0 H THR A 13 -0.924 0.903 -0.479 1.00 0.00 H new ATOM 0 HA THR A 13 -3.319 -0.476 -1.383 1.00 0.00 H new ATOM 0 HB THR A 13 -1.356 -0.781 0.926 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.149 -2.032 -0.437 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.092 -3.099 1.001 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.422 -1.960 1.320 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.292 -2.754 -0.268 1.00 0.00 H new ATOM 237 N ASN A 14 -3.425 1.709 0.918 1.00 0.00 N ATOM 238 CA ASN A 14 -4.274 2.380 1.896 1.00 0.00 C ATOM 239 C ASN A 14 -5.155 3.472 1.280 1.00 0.00 C ATOM 240 O ASN A 14 -6.306 3.640 1.685 1.00 0.00 O ATOM 241 CB ASN A 14 -3.427 2.971 3.009 1.00 0.00 C ATOM 242 CG ASN A 14 -3.314 2.047 4.206 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.150 2.086 5.108 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.286 1.217 4.230 1.00 0.00 N ATOM 0 H ASN A 14 -2.607 2.247 0.631 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.943 1.620 2.298 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.430 3.188 2.626 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.860 3.920 3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.164 0.578 5.016 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.614 1.215 3.463 1.00 0.00 H new ATOM 251 N LYS A 15 -4.607 4.227 0.323 1.00 0.00 N ATOM 252 CA LYS A 15 -5.347 5.331 -0.314 1.00 0.00 C ATOM 253 C LYS A 15 -6.641 4.827 -0.917 1.00 0.00 C ATOM 254 O LYS A 15 -7.674 5.493 -0.865 1.00 0.00 O ATOM 255 CB LYS A 15 -4.500 5.987 -1.403 1.00 0.00 C ATOM 256 CG LYS A 15 -3.197 6.548 -0.884 1.00 0.00 C ATOM 257 CD LYS A 15 -3.430 7.747 0.023 1.00 0.00 C ATOM 258 CE LYS A 15 -2.143 8.227 0.676 1.00 0.00 C ATOM 259 NZ LYS A 15 -1.629 7.256 1.676 1.00 0.00 N ATOM 0 H LYS A 15 -3.658 4.098 -0.029 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.575 6.070 0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.288 5.254 -2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.074 6.789 -1.868 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.659 5.775 -0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.566 6.842 -1.723 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.868 8.560 -0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.152 7.482 0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.387 8.391 -0.092 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.319 9.187 1.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.659 7.517 1.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.239 7.269 2.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.628 6.301 1.264 1.00 0.00 H new ATOM 273 N VAL A 16 -6.543 3.662 -1.517 1.00 0.00 N ATOM 274 CA VAL A 16 -7.687 2.919 -1.998 1.00 0.00 C ATOM 275 C VAL A 16 -8.683 2.656 -0.867 1.00 0.00 C ATOM 276 O VAL A 16 -8.389 1.922 0.082 1.00 0.00 O ATOM 277 CB VAL A 16 -7.209 1.586 -2.607 1.00 0.00 C ATOM 278 CG1 VAL A 16 -6.132 0.973 -1.720 1.00 0.00 C ATOM 279 CG2 VAL A 16 -8.372 0.619 -2.803 1.00 0.00 C ATOM 0 H VAL A 16 -5.652 3.196 -1.687 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.194 3.509 -2.761 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.785 1.785 -3.591 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.796 0.031 -2.153 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.288 1.659 -1.645 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.540 0.790 -0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.003 -0.312 -3.234 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.840 0.413 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -9.106 1.064 -3.475 1.00 0.00 H new ATOM 289 N PRO A 17 -9.863 3.285 -0.929 1.00 0.00 N ATOM 290 CA PRO A 17 -10.910 3.062 0.057 1.00 0.00 C ATOM 291 C PRO A 17 -11.526 1.680 -0.094 1.00 0.00 C ATOM 292 O PRO A 17 -12.147 1.368 -1.110 1.00 0.00 O ATOM 293 CB PRO A 17 -11.938 4.150 -0.258 1.00 0.00 C ATOM 294 CG PRO A 17 -11.724 4.462 -1.699 1.00 0.00 C ATOM 295 CD PRO A 17 -10.255 4.272 -1.946 1.00 0.00 C ATOM 0 HA PRO A 17 -10.537 3.108 1.080 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.954 3.801 -0.075 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.786 5.031 0.365 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -12.316 3.802 -2.334 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -12.030 5.483 -1.928 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -10.061 3.908 -2.955 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.704 5.206 -1.833 1.00 0.00 H new ATOM 303 N ILE A 18 -11.378 0.865 0.932 1.00 0.00 N ATOM 304 CA ILE A 18 -11.885 -0.500 0.895 1.00 0.00 C ATOM 305 C ILE A 18 -13.280 -0.561 1.483 1.00 0.00 C ATOM 306 O ILE A 18 -13.740 -1.600 1.960 1.00 0.00 O ATOM 307 CB ILE A 18 -10.955 -1.478 1.645 1.00 0.00 C ATOM 308 CG1 ILE A 18 -10.793 -1.052 3.109 1.00 0.00 C ATOM 309 CG2 ILE A 18 -9.601 -1.550 0.954 1.00 0.00 C ATOM 310 CD1 ILE A 18 -9.999 -2.032 3.945 1.00 0.00 C ATOM 0 H ILE A 18 -10.912 1.120 1.803 1.00 0.00 H new ATOM 0 HA ILE A 18 -11.919 -0.806 -0.151 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.406 -2.470 1.628 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.303 -0.079 3.143 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -11.781 -0.927 3.553 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -8.954 -2.243 1.492 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.733 -1.898 -0.070 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -9.144 -0.560 0.944 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.927 -1.663 4.968 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -10.499 -3.000 3.943 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.998 -2.140 3.527 1.00 0.00 H new ATOM 322 N LYS A 19 -13.950 0.566 1.415 1.00 0.00 N ATOM 323 CA LYS A 19 -15.274 0.719 1.991 1.00 0.00 C ATOM 324 C LYS A 19 -16.325 0.806 0.894 1.00 0.00 C ATOM 325 O LYS A 19 -17.524 0.701 1.152 1.00 0.00 O ATOM 326 CB LYS A 19 -15.315 1.970 2.868 1.00 0.00 C ATOM 327 CG LYS A 19 -14.294 1.949 3.997 1.00 0.00 C ATOM 328 CD LYS A 19 -14.305 3.244 4.797 1.00 0.00 C ATOM 329 CE LYS A 19 -15.625 3.440 5.522 1.00 0.00 C ATOM 330 NZ LYS A 19 -15.658 4.713 6.289 1.00 0.00 N ATOM 0 H LYS A 19 -13.595 1.406 0.959 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.494 -0.153 2.607 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.140 2.847 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.313 2.075 3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.504 1.110 4.661 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.299 1.786 3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.490 3.233 5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.127 4.087 4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.440 3.432 4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.793 2.604 6.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.576 4.806 6.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.897 4.711 6.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.524 5.514 5.639 1.00 0.00 H new ATOM 344 N ARG A 20 -15.865 1.005 -0.332 1.00 0.00 N ATOM 345 CA ARG A 20 -16.751 1.058 -1.484 1.00 0.00 C ATOM 346 C ARG A 20 -16.860 -0.324 -2.116 1.00 0.00 C ATOM 347 O ARG A 20 -15.923 -1.120 -2.040 1.00 0.00 O ATOM 348 CB ARG A 20 -16.249 2.083 -2.510 1.00 0.00 C ATOM 349 CG ARG A 20 -14.851 1.811 -3.039 1.00 0.00 C ATOM 350 CD ARG A 20 -14.400 2.916 -3.980 1.00 0.00 C ATOM 351 NE ARG A 20 -13.080 2.653 -4.549 1.00 0.00 N ATOM 352 CZ ARG A 20 -12.369 3.550 -5.230 1.00 0.00 C ATOM 353 NH1 ARG A 20 -12.831 4.786 -5.394 1.00 0.00 N ATOM 354 NH2 ARG A 20 -11.185 3.216 -5.731 1.00 0.00 N ATOM 0 H ARG A 20 -14.878 1.133 -0.555 1.00 0.00 H new ATOM 0 HA ARG A 20 -17.740 1.373 -1.151 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -16.943 2.108 -3.350 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -16.265 3.073 -2.054 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.153 1.730 -2.206 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.836 0.855 -3.562 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -15.126 3.023 -4.786 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.379 3.863 -3.441 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.678 1.725 -4.416 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.733 5.050 -4.998 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.283 5.470 -5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.821 2.273 -5.594 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.640 3.902 -6.253 1.00 0.00 H new ATOM 368 N PRO A 21 -18.014 -0.634 -2.730 1.00 0.00 N ATOM 369 CA PRO A 21 -18.267 -1.950 -3.329 1.00 0.00 C ATOM 370 C PRO A 21 -17.519 -2.158 -4.647 1.00 0.00 C ATOM 371 O PRO A 21 -18.130 -2.368 -5.695 1.00 0.00 O ATOM 372 CB PRO A 21 -19.779 -1.938 -3.562 1.00 0.00 C ATOM 373 CG PRO A 21 -20.119 -0.502 -3.755 1.00 0.00 C ATOM 374 CD PRO A 21 -19.174 0.268 -2.875 1.00 0.00 C ATOM 0 HA PRO A 21 -17.922 -2.762 -2.689 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -20.050 -2.530 -4.436 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -20.314 -2.361 -2.712 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -20.005 -0.211 -4.799 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -21.156 -0.306 -3.481 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -18.889 1.217 -3.329 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -19.624 0.499 -1.910 1.00 0.00 H new ATOM 382 N SER A 22 -16.199 -2.095 -4.587 1.00 0.00 N ATOM 383 CA SER A 22 -15.371 -2.335 -5.752 1.00 0.00 C ATOM 384 C SER A 22 -14.295 -3.359 -5.402 1.00 0.00 C ATOM 385 O SER A 22 -13.162 -2.959 -5.061 1.00 0.00 O ATOM 386 CB SER A 22 -14.748 -1.021 -6.241 1.00 0.00 C ATOM 387 OG SER A 22 -14.241 -1.145 -7.562 1.00 0.00 O ATOM 388 OXT SER A 22 -14.601 -4.568 -5.428 1.00 0.00 O ATOM 0 H SER A 22 -15.678 -1.878 -3.738 1.00 0.00 H new ATOM 0 HA SER A 22 -15.983 -2.733 -6.562 1.00 0.00 H new ATOM 0 HB2 SER A 22 -15.496 -0.229 -6.210 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.943 -0.726 -5.568 1.00 0.00 H new ATOM 0 HG SER A 22 -13.852 -0.291 -7.845 1.00 0.00 H new TER 394 SER A 22