USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 MET CE :methyl 170:sc= 0 (180deg=-0.092) USER MOD Single : A 1 MET N :NH3+ 133:sc= 0.0775 (180deg=-0.149) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 79:sc= 0.534 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.940 -11.534 16.748 1.00 0.00 N ATOM 2 CA MET A 1 4.627 -10.082 16.703 1.00 0.00 C ATOM 3 C MET A 1 4.375 -9.616 15.273 1.00 0.00 C ATOM 4 O MET A 1 4.604 -10.360 14.318 1.00 0.00 O ATOM 5 CB MET A 1 5.800 -9.312 17.310 1.00 0.00 C ATOM 6 CG MET A 1 7.097 -9.468 16.535 1.00 0.00 C ATOM 7 SD MET A 1 8.437 -8.471 17.215 1.00 0.00 S ATOM 8 CE MET A 1 8.819 -9.388 18.706 1.00 0.00 C ATOM 0 H1 MET A 1 5.775 -11.691 17.348 1.00 0.00 H new ATOM 0 H2 MET A 1 4.128 -12.052 17.141 1.00 0.00 H new ATOM 0 H3 MET A 1 5.136 -11.877 15.786 1.00 0.00 H new ATOM 0 HA MET A 1 3.718 -9.894 17.274 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.542 -8.254 17.361 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.955 -9.652 18.334 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.393 -10.517 16.537 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.931 -9.186 15.495 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.739 -9.002 19.145 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.003 -9.278 19.420 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.947 -10.442 18.462 1.00 0.00 H new ATOM 20 N ALA A 2 3.903 -8.382 15.131 1.00 0.00 N ATOM 21 CA ALA A 2 3.620 -7.818 13.818 1.00 0.00 C ATOM 22 C ALA A 2 2.570 -8.644 13.079 1.00 0.00 C ATOM 23 O ALA A 2 2.905 -9.561 12.329 1.00 0.00 O ATOM 24 CB ALA A 2 4.897 -7.729 12.996 1.00 0.00 C ATOM 0 H ALA A 2 3.709 -7.753 15.910 1.00 0.00 H new ATOM 0 HA ALA A 2 3.221 -6.814 13.960 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.671 -7.306 12.017 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.617 -7.091 13.510 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.320 -8.726 12.871 1.00 0.00 H new ATOM 30 N PRO A 3 1.279 -8.327 13.282 1.00 0.00 N ATOM 31 CA PRO A 3 0.179 -9.046 12.631 1.00 0.00 C ATOM 32 C PRO A 3 0.115 -8.772 11.132 1.00 0.00 C ATOM 33 O PRO A 3 0.696 -7.801 10.641 1.00 0.00 O ATOM 34 CB PRO A 3 -1.068 -8.496 13.329 1.00 0.00 C ATOM 35 CG PRO A 3 -0.667 -7.146 13.811 1.00 0.00 C ATOM 36 CD PRO A 3 0.792 -7.247 14.161 1.00 0.00 C ATOM 0 HA PRO A 3 0.291 -10.127 12.718 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.912 -8.437 12.642 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.374 -9.137 14.156 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.832 -6.392 13.041 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.257 -6.850 14.679 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.316 -6.310 13.974 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.937 -7.489 15.214 1.00 0.00 H new ATOM 44 N ARG A 4 -0.599 -9.629 10.407 1.00 0.00 N ATOM 45 CA ARG A 4 -0.736 -9.473 8.966 1.00 0.00 C ATOM 46 C ARG A 4 -1.798 -8.451 8.612 1.00 0.00 C ATOM 47 O ARG A 4 -2.110 -8.226 7.442 1.00 0.00 O ATOM 48 CB ARG A 4 -1.057 -10.815 8.327 1.00 0.00 C ATOM 49 CG ARG A 4 -0.471 -10.989 6.935 1.00 0.00 C ATOM 50 CD ARG A 4 -0.970 -12.266 6.277 1.00 0.00 C ATOM 51 NE ARG A 4 -2.429 -12.336 6.254 1.00 0.00 N ATOM 52 CZ ARG A 4 -3.114 -13.435 5.942 1.00 0.00 C ATOM 53 NH1 ARG A 4 -2.477 -14.555 5.627 1.00 0.00 N ATOM 54 NH2 ARG A 4 -4.440 -13.412 5.947 1.00 0.00 N ATOM 0 H ARG A 4 -1.089 -10.435 10.794 1.00 0.00 H new ATOM 0 HA ARG A 4 0.214 -9.107 8.576 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.683 -11.612 8.970 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.139 -10.931 8.272 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.737 -10.132 6.317 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.617 -11.011 6.997 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.588 -12.322 5.258 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.574 -13.129 6.813 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.954 -11.494 6.491 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.457 -14.578 5.623 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.007 -15.393 5.389 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.934 -12.553 6.190 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.966 -14.253 5.708 1.00 0.00 H new ATOM 68 N GLY A 5 -2.328 -7.815 9.652 1.00 0.00 N ATOM 69 CA GLY A 5 -3.335 -6.795 9.480 1.00 0.00 C ATOM 70 C GLY A 5 -2.712 -5.479 9.079 1.00 0.00 C ATOM 71 O GLY A 5 -3.105 -4.865 8.086 1.00 0.00 O ATOM 0 H GLY A 5 -2.070 -7.995 10.622 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.050 -7.110 8.719 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.892 -6.669 10.408 1.00 0.00 H new ATOM 75 N PHE A 6 -1.718 -5.061 9.849 1.00 0.00 N ATOM 76 CA PHE A 6 -1.004 -3.824 9.576 1.00 0.00 C ATOM 77 C PHE A 6 0.090 -4.073 8.545 1.00 0.00 C ATOM 78 O PHE A 6 0.398 -3.205 7.729 1.00 0.00 O ATOM 79 CB PHE A 6 -0.399 -3.257 10.862 1.00 0.00 C ATOM 80 CG PHE A 6 -0.551 -1.768 10.992 1.00 0.00 C ATOM 81 CD1 PHE A 6 -0.368 -0.939 9.896 1.00 0.00 C ATOM 82 CD2 PHE A 6 -0.878 -1.195 12.211 1.00 0.00 C ATOM 83 CE1 PHE A 6 -0.507 0.430 10.013 1.00 0.00 C ATOM 84 CE2 PHE A 6 -1.019 0.174 12.334 1.00 0.00 C ATOM 85 CZ PHE A 6 -0.833 0.987 11.234 1.00 0.00 C ATOM 0 H PHE A 6 -1.387 -5.564 10.672 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.709 -3.095 9.178 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.871 -3.738 11.719 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.661 -3.510 10.898 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.114 -1.369 8.939 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.024 -1.826 13.075 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.361 1.064 9.151 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.274 0.607 13.290 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.942 2.057 11.328 1.00 0.00 H new ATOM 95 N SER A 7 0.667 -5.273 8.583 1.00 0.00 N ATOM 96 CA SER A 7 1.717 -5.639 7.643 1.00 0.00 C ATOM 97 C SER A 7 1.161 -5.720 6.226 1.00 0.00 C ATOM 98 O SER A 7 1.786 -5.250 5.276 1.00 0.00 O ATOM 99 CB SER A 7 2.344 -6.978 8.037 1.00 0.00 C ATOM 100 OG SER A 7 3.746 -6.965 7.837 1.00 0.00 O ATOM 0 H SER A 7 0.424 -6.003 9.253 1.00 0.00 H new ATOM 0 HA SER A 7 2.487 -4.868 7.673 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.125 -7.191 9.083 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.897 -7.779 7.448 1.00 0.00 H new ATOM 0 HG SER A 7 4.122 -7.832 8.098 1.00 0.00 H new ATOM 106 N CYS A 8 -0.023 -6.315 6.092 1.00 0.00 N ATOM 107 CA CYS A 8 -0.664 -6.448 4.789 1.00 0.00 C ATOM 108 C CYS A 8 -1.136 -5.090 4.283 1.00 0.00 C ATOM 109 O CYS A 8 -0.814 -4.687 3.165 1.00 0.00 O ATOM 110 CB CYS A 8 -1.847 -7.415 4.874 1.00 0.00 C ATOM 111 SG CYS A 8 -2.729 -7.642 3.312 1.00 0.00 S ATOM 0 H CYS A 8 -0.555 -6.711 6.867 1.00 0.00 H new ATOM 0 HA CYS A 8 0.068 -6.847 4.087 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.486 -8.384 5.219 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.548 -7.050 5.625 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.710 -8.478 3.485 1.00 0.00 H new ATOM 117 N LEU A 9 -1.898 -4.386 5.113 1.00 0.00 N ATOM 118 CA LEU A 9 -2.409 -3.070 4.749 1.00 0.00 C ATOM 119 C LEU A 9 -1.263 -2.102 4.471 1.00 0.00 C ATOM 120 O LEU A 9 -1.417 -1.141 3.716 1.00 0.00 O ATOM 121 CB LEU A 9 -3.300 -2.518 5.864 1.00 0.00 C ATOM 122 CG LEU A 9 -4.781 -2.882 5.750 1.00 0.00 C ATOM 123 CD1 LEU A 9 -5.013 -4.320 6.188 1.00 0.00 C ATOM 124 CD2 LEU A 9 -5.629 -1.928 6.578 1.00 0.00 C ATOM 0 H LEU A 9 -2.175 -4.704 6.042 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.002 -3.176 3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.925 -2.881 6.821 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.209 -1.432 5.877 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.079 -2.789 4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.072 -4.561 6.100 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.434 -4.991 5.554 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.699 -4.440 7.225 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.680 -2.202 6.485 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.329 -1.989 7.624 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.486 -0.909 6.219 1.00 0.00 H new ATOM 136 N LEU A 10 -0.112 -2.364 5.083 1.00 0.00 N ATOM 137 CA LEU A 10 1.063 -1.518 4.903 1.00 0.00 C ATOM 138 C LEU A 10 1.468 -1.456 3.432 1.00 0.00 C ATOM 139 O LEU A 10 1.375 -0.406 2.798 1.00 0.00 O ATOM 140 CB LEU A 10 2.226 -2.046 5.752 1.00 0.00 C ATOM 141 CG LEU A 10 3.589 -1.409 5.468 1.00 0.00 C ATOM 142 CD1 LEU A 10 3.482 0.108 5.457 1.00 0.00 C ATOM 143 CD2 LEU A 10 4.611 -1.865 6.498 1.00 0.00 C ATOM 0 H LEU A 10 0.032 -3.157 5.709 1.00 0.00 H new ATOM 0 HA LEU A 10 0.814 -0.509 5.230 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.984 -1.893 6.804 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.307 -3.122 5.597 1.00 0.00 H new ATOM 0 HG LEU A 10 3.922 -1.734 4.482 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.462 0.540 5.253 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.781 0.418 4.682 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.127 0.455 6.427 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.575 -1.404 6.283 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.281 -1.569 7.494 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.710 -2.950 6.456 1.00 0.00 H new ATOM 155 N LEU A 11 1.918 -2.586 2.897 1.00 0.00 N ATOM 156 CA LEU A 11 2.337 -2.657 1.501 1.00 0.00 C ATOM 157 C LEU A 11 1.147 -2.477 0.563 1.00 0.00 C ATOM 158 O LEU A 11 1.299 -2.009 -0.565 1.00 0.00 O ATOM 159 CB LEU A 11 3.032 -3.992 1.219 1.00 0.00 C ATOM 160 CG LEU A 11 2.116 -5.218 1.220 1.00 0.00 C ATOM 161 CD1 LEU A 11 2.548 -6.208 0.149 1.00 0.00 C ATOM 162 CD2 LEU A 11 2.114 -5.879 2.591 1.00 0.00 C ATOM 0 H LEU A 11 2.002 -3.465 3.408 1.00 0.00 H new ATOM 0 HA LEU A 11 3.042 -1.846 1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.526 -3.928 0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.813 -4.141 1.965 1.00 0.00 H new ATOM 0 HG LEU A 11 1.101 -4.891 0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.885 -7.073 0.165 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.498 -5.730 -0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.571 -6.531 0.343 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.458 -6.749 2.574 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.126 -6.193 2.845 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.756 -5.169 3.337 1.00 0.00 H new ATOM 174 N LEU A 12 -0.038 -2.851 1.037 1.00 0.00 N ATOM 175 CA LEU A 12 -1.253 -2.731 0.243 1.00 0.00 C ATOM 176 C LEU A 12 -1.505 -1.279 -0.150 1.00 0.00 C ATOM 177 O LEU A 12 -2.085 -1.001 -1.199 1.00 0.00 O ATOM 178 CB LEU A 12 -2.449 -3.277 1.024 1.00 0.00 C ATOM 179 CG LEU A 12 -3.798 -3.145 0.317 1.00 0.00 C ATOM 180 CD1 LEU A 12 -4.095 -4.391 -0.503 1.00 0.00 C ATOM 181 CD2 LEU A 12 -4.907 -2.893 1.327 1.00 0.00 C ATOM 0 H LEU A 12 -0.181 -3.240 1.969 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.124 -3.316 -0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.271 -4.330 1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.505 -2.759 1.981 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.750 -2.292 -0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.059 -4.279 -0.999 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.315 -4.528 -1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.124 -5.260 0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.860 -2.802 0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.956 -3.725 2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.701 -1.971 1.871 1.00 0.00 H new ATOM 193 N THR A 13 -1.063 -0.356 0.698 1.00 0.00 N ATOM 194 CA THR A 13 -1.239 1.068 0.437 1.00 0.00 C ATOM 195 C THR A 13 0.023 1.672 -0.172 1.00 0.00 C ATOM 196 O THR A 13 0.291 2.862 -0.014 1.00 0.00 O ATOM 197 CB THR A 13 -1.596 1.803 1.730 1.00 0.00 C ATOM 198 OG1 THR A 13 -2.706 1.174 2.383 1.00 0.00 O ATOM 199 CG2 THR A 13 -1.944 3.247 1.440 1.00 0.00 C ATOM 0 H THR A 13 -0.581 -0.568 1.571 1.00 0.00 H new ATOM 0 HA THR A 13 -2.055 1.182 -0.277 1.00 0.00 H new ATOM 0 HB THR A 13 -0.726 1.764 2.386 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.395 0.379 2.865 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.195 3.755 2.371 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.090 3.741 0.976 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.798 3.287 0.763 1.00 0.00 H new ATOM 207 N SER A 14 0.795 0.842 -0.869 1.00 0.00 N ATOM 208 CA SER A 14 2.028 1.297 -1.502 1.00 0.00 C ATOM 209 C SER A 14 2.087 0.856 -2.960 1.00 0.00 C ATOM 210 O SER A 14 2.414 1.646 -3.846 1.00 0.00 O ATOM 211 CB SER A 14 3.242 0.759 -0.744 1.00 0.00 C ATOM 212 OG SER A 14 4.444 1.042 -1.439 1.00 0.00 O ATOM 0 H SER A 14 0.588 -0.147 -1.009 1.00 0.00 H new ATOM 0 HA SER A 14 2.042 2.386 -1.471 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.280 1.204 0.250 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.142 -0.318 -0.608 1.00 0.00 H new ATOM 0 HG SER A 14 5.205 0.689 -0.933 1.00 0.00 H new ATOM 218 N GLU A 15 1.770 -0.412 -3.203 1.00 0.00 N ATOM 219 CA GLU A 15 1.788 -0.959 -4.555 1.00 0.00 C ATOM 220 C GLU A 15 0.570 -0.495 -5.347 1.00 0.00 C ATOM 221 O GLU A 15 0.637 -0.326 -6.565 1.00 0.00 O ATOM 222 CB GLU A 15 1.827 -2.487 -4.508 1.00 0.00 C ATOM 223 CG GLU A 15 0.667 -3.103 -3.743 1.00 0.00 C ATOM 224 CD GLU A 15 0.596 -4.609 -3.903 1.00 0.00 C ATOM 225 OE1 GLU A 15 1.578 -5.291 -3.543 1.00 0.00 O ATOM 226 OE2 GLU A 15 -0.441 -5.104 -4.392 1.00 0.00 O ATOM 0 H GLU A 15 1.498 -1.080 -2.482 1.00 0.00 H new ATOM 0 HA GLU A 15 2.685 -0.594 -5.055 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.825 -2.873 -5.527 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.763 -2.804 -4.049 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.763 -2.858 -2.685 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.267 -2.660 -4.089 1.00 0.00 H new ATOM 233 N ILE A 16 -0.542 -0.291 -4.649 1.00 0.00 N ATOM 234 CA ILE A 16 -1.775 0.154 -5.287 1.00 0.00 C ATOM 235 C ILE A 16 -1.711 1.636 -5.639 1.00 0.00 C ATOM 236 O ILE A 16 -2.355 2.088 -6.586 1.00 0.00 O ATOM 237 CB ILE A 16 -2.998 -0.095 -4.383 1.00 0.00 C ATOM 238 CG1 ILE A 16 -2.977 -1.525 -3.842 1.00 0.00 C ATOM 239 CG2 ILE A 16 -4.287 0.170 -5.147 1.00 0.00 C ATOM 240 CD1 ILE A 16 -4.100 -1.821 -2.871 1.00 0.00 C ATOM 0 H ILE A 16 -0.614 -0.427 -3.641 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.884 -0.429 -6.202 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.952 0.593 -3.539 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.037 -2.222 -4.678 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.023 -1.703 -3.346 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.141 -0.011 -4.494 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.302 1.206 -5.486 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.342 -0.495 -6.009 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.022 -2.853 -2.528 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.029 -1.148 -2.016 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.059 -1.675 -3.368 1.00 0.00 H new ATOM 252 N ASP A 17 -0.930 2.391 -4.871 1.00 0.00 N ATOM 253 CA ASP A 17 -0.784 3.822 -5.102 1.00 0.00 C ATOM 254 C ASP A 17 0.487 4.121 -5.886 1.00 0.00 C ATOM 255 O ASP A 17 1.065 5.202 -5.771 1.00 0.00 O ATOM 256 CB ASP A 17 -0.760 4.562 -3.770 1.00 0.00 C ATOM 257 CG ASP A 17 -1.482 5.893 -3.830 1.00 0.00 C ATOM 258 OD1 ASP A 17 -2.727 5.899 -3.727 1.00 0.00 O ATOM 259 OD2 ASP A 17 -0.803 6.931 -3.981 1.00 0.00 O ATOM 0 H ASP A 17 -0.389 2.034 -4.083 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.636 4.163 -5.690 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.219 3.938 -3.003 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.274 4.727 -3.469 1.00 0.00 H new ATOM 264 N LEU A 18 0.914 3.153 -6.681 1.00 0.00 N ATOM 265 CA LEU A 18 2.118 3.299 -7.492 1.00 0.00 C ATOM 266 C LEU A 18 1.883 4.266 -8.655 1.00 0.00 C ATOM 267 O LEU A 18 2.554 5.294 -8.757 1.00 0.00 O ATOM 268 CB LEU A 18 2.578 1.932 -8.011 1.00 0.00 C ATOM 269 CG LEU A 18 3.568 1.971 -9.179 1.00 0.00 C ATOM 270 CD1 LEU A 18 4.834 2.715 -8.780 1.00 0.00 C ATOM 271 CD2 LEU A 18 3.902 0.562 -9.643 1.00 0.00 C ATOM 0 H LEU A 18 0.444 2.253 -6.784 1.00 0.00 H new ATOM 0 HA LEU A 18 2.905 3.716 -6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.036 1.385 -7.187 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.700 1.366 -8.320 1.00 0.00 H new ATOM 0 HG LEU A 18 3.102 2.504 -10.007 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.526 2.733 -9.622 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.581 3.737 -8.496 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.303 2.209 -7.936 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.607 0.610 -10.473 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.348 0.004 -8.820 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.991 0.061 -9.969 1.00 0.00 H new ATOM 283 N PRO A 19 0.926 3.955 -9.551 1.00 0.00 N ATOM 284 CA PRO A 19 0.623 4.811 -10.703 1.00 0.00 C ATOM 285 C PRO A 19 0.090 6.179 -10.286 1.00 0.00 C ATOM 286 O PRO A 19 0.649 7.211 -10.655 1.00 0.00 O ATOM 287 CB PRO A 19 -0.450 4.030 -11.469 1.00 0.00 C ATOM 288 CG PRO A 19 -1.034 3.089 -10.473 1.00 0.00 C ATOM 289 CD PRO A 19 0.074 2.753 -9.517 1.00 0.00 C ATOM 0 HA PRO A 19 1.515 5.019 -11.294 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.211 4.698 -11.872 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.018 3.492 -12.313 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.874 3.547 -9.950 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.413 2.191 -10.961 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.305 2.557 -8.514 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.620 1.863 -9.831 1.00 0.00 H new ATOM 297 N VAL A 20 -0.993 6.178 -9.517 1.00 0.00 N ATOM 298 CA VAL A 20 -1.601 7.419 -9.052 1.00 0.00 C ATOM 299 C VAL A 20 -2.059 8.278 -10.226 1.00 0.00 C ATOM 300 O VAL A 20 -2.068 9.507 -10.143 1.00 0.00 O ATOM 301 CB VAL A 20 -0.624 8.236 -8.184 1.00 0.00 C ATOM 302 CG1 VAL A 20 -1.351 9.377 -7.487 1.00 0.00 C ATOM 303 CG2 VAL A 20 0.069 7.338 -7.169 1.00 0.00 C ATOM 0 H VAL A 20 -1.468 5.332 -9.202 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.464 7.140 -8.448 1.00 0.00 H new ATOM 0 HB VAL A 20 0.137 8.666 -8.835 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.644 9.942 -6.879 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.795 10.036 -8.234 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.136 8.972 -6.848 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.755 7.933 -6.565 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.677 6.877 -6.522 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.626 6.561 -7.692 1.00 0.00 H new ATOM 313 N LYS A 21 -2.439 7.624 -11.319 1.00 0.00 N ATOM 314 CA LYS A 21 -2.898 8.329 -12.511 1.00 0.00 C ATOM 315 C LYS A 21 -3.318 7.344 -13.598 1.00 0.00 C ATOM 316 O LYS A 21 -4.310 7.559 -14.295 1.00 0.00 O ATOM 317 CB LYS A 21 -1.799 9.251 -13.040 1.00 0.00 C ATOM 318 CG LYS A 21 -2.322 10.566 -13.595 1.00 0.00 C ATOM 319 CD LYS A 21 -2.744 10.427 -15.049 1.00 0.00 C ATOM 320 CE LYS A 21 -2.450 11.694 -15.837 1.00 0.00 C ATOM 321 NZ LYS A 21 -3.400 12.790 -15.502 1.00 0.00 N ATOM 0 H LYS A 21 -2.438 6.608 -11.404 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.765 8.930 -12.235 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.094 9.461 -12.236 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.245 8.731 -13.822 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.171 10.902 -12.999 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.550 11.331 -13.510 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.220 9.585 -15.502 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.810 10.204 -15.100 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.431 12.021 -15.631 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.506 11.479 -16.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.165 13.636 -16.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.370 12.488 -15.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.329 13.013 -14.489 1.00 0.00 H new ATOM 335 N ARG A 22 -2.556 6.264 -13.736 1.00 0.00 N ATOM 336 CA ARG A 22 -2.848 5.245 -14.739 1.00 0.00 C ATOM 337 C ARG A 22 -4.239 4.653 -14.526 1.00 0.00 C ATOM 338 O ARG A 22 -4.710 4.540 -13.395 1.00 0.00 O ATOM 339 CB ARG A 22 -1.796 4.135 -14.690 1.00 0.00 C ATOM 340 CG ARG A 22 -1.434 3.580 -16.059 1.00 0.00 C ATOM 341 CD ARG A 22 -0.191 4.251 -16.621 1.00 0.00 C ATOM 342 NE ARG A 22 0.307 3.570 -17.812 1.00 0.00 N ATOM 343 CZ ARG A 22 0.981 2.422 -17.784 1.00 0.00 C ATOM 344 NH1 ARG A 22 1.237 1.825 -16.626 1.00 0.00 N ATOM 345 NH2 ARG A 22 1.399 1.870 -18.914 1.00 0.00 N ATOM 0 H ARG A 22 -1.732 6.071 -13.167 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.821 5.719 -15.720 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.895 4.521 -14.213 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.165 3.323 -14.064 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.267 2.506 -15.985 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.269 3.726 -16.744 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.418 5.289 -16.865 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.589 4.266 -15.859 1.00 0.00 H new ATOM 0 HE ARG A 22 0.128 3.999 -18.720 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.917 2.246 -15.754 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.754 0.946 -16.609 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.204 2.325 -19.806 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.915 0.991 -18.892 1.00 0.00 H new ATOM 359 N ARG A 23 -4.890 4.276 -15.622 1.00 0.00 N ATOM 360 CA ARG A 23 -6.226 3.695 -15.555 1.00 0.00 C ATOM 361 C ARG A 23 -6.162 2.227 -15.146 1.00 0.00 C ATOM 362 O ARG A 23 -6.576 1.862 -14.046 1.00 0.00 O ATOM 363 CB ARG A 23 -6.930 3.829 -16.907 1.00 0.00 C ATOM 364 CG ARG A 23 -8.360 3.315 -16.901 1.00 0.00 C ATOM 365 CD ARG A 23 -9.360 4.450 -16.751 1.00 0.00 C ATOM 366 NE ARG A 23 -9.798 4.968 -18.045 1.00 0.00 N ATOM 367 CZ ARG A 23 -10.502 4.263 -18.927 1.00 0.00 C ATOM 368 NH1 ARG A 23 -10.852 3.011 -18.657 1.00 0.00 N ATOM 369 NH2 ARG A 23 -10.859 4.810 -20.081 1.00 0.00 N ATOM 0 H ARG A 23 -4.514 4.362 -16.566 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.794 4.239 -14.800 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.931 4.878 -17.205 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.360 3.284 -17.660 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.557 2.775 -17.827 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.489 2.605 -16.084 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.226 4.099 -16.189 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.910 5.256 -16.172 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.549 5.927 -18.287 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.581 2.586 -17.770 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.392 2.475 -19.336 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.594 5.772 -20.293 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.399 4.269 -20.757 1.00 0.00 H new ATOM 383 N ALA A 24 -5.641 1.392 -16.037 1.00 0.00 N ATOM 384 CA ALA A 24 -5.522 -0.037 -15.769 1.00 0.00 C ATOM 385 C ALA A 24 -4.195 -0.584 -16.282 1.00 0.00 C ATOM 386 O ALA A 24 -3.479 -1.265 -15.552 1.00 0.00 O ATOM 387 CB ALA A 24 -6.685 -0.789 -16.397 1.00 0.00 C ATOM 0 H ALA A 24 -5.294 1.679 -16.952 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.550 -0.183 -14.689 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.584 -1.854 -16.190 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.623 -0.425 -15.977 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.683 -0.628 -17.475 1.00 0.00 H new TER 393 ALA A 24