USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 hydrogens (5 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 NoAdj-H: X 14 DSN H2 : X 14 DSN N : X 13 THR C :(H bumps) USER MOD NoAdj-H: X 14 DSN H : X 14 DSN N : X 13 THR C :(H bumps) USER MOD Single : X 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 1 MET N :NH3+ 145:sc= -0.55 (180deg=-1) USER MOD Single : X 7 SER OG : rot 180:sc= 0 USER MOD Single : X 8 CYS SG : rot -64:sc= -1.66! USER MOD Single : X 13 THR OG1 : rot -65:sc= 0.58 USER MOD Single : X 14 DSN OG : rot -108:sc= 0.968 USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 3.796 -8.215 -5.835 1.00 0.00 N ATOM 2 CA MET X 1 5.174 -8.535 -5.483 1.00 0.00 C ATOM 3 C MET X 1 5.299 -8.788 -3.984 1.00 0.00 C ATOM 4 O MET X 1 6.357 -8.572 -3.394 1.00 0.00 O ATOM 5 CB MET X 1 6.098 -7.385 -5.887 1.00 0.00 C ATOM 6 CG MET X 1 6.150 -7.283 -7.413 1.00 0.00 C ATOM 7 SD MET X 1 6.180 -5.540 -7.900 1.00 0.00 S ATOM 8 CE MET X 1 4.479 -5.443 -8.505 1.00 0.00 C ATOM 0 H1 MET X 1 3.788 -7.517 -6.606 1.00 0.00 H new ATOM 0 H2 MET X 1 3.307 -9.079 -6.145 1.00 0.00 H new ATOM 0 H3 MET X 1 3.308 -7.821 -5.005 1.00 0.00 H new ATOM 0 HA MET X 1 5.465 -9.439 -6.018 1.00 0.00 H new ATOM 0 HB2 MET X 1 5.738 -6.448 -5.462 1.00 0.00 H new ATOM 0 HB3 MET X 1 7.099 -7.552 -5.489 1.00 0.00 H new ATOM 0 HG2 MET X 1 7.035 -7.793 -7.792 1.00 0.00 H new ATOM 0 HG3 MET X 1 5.284 -7.779 -7.851 1.00 0.00 H new ATOM 0 HE1 MET X 1 4.277 -4.433 -8.862 1.00 0.00 H new ATOM 0 HE2 MET X 1 4.343 -6.151 -9.323 1.00 0.00 H new ATOM 0 HE3 MET X 1 3.791 -5.687 -7.696 1.00 0.00 H new ATOM 18 N ALA X 2 4.211 -9.247 -3.374 1.00 0.00 N ATOM 19 CA ALA X 2 4.211 -9.526 -1.942 1.00 0.00 C ATOM 20 C ALA X 2 3.080 -10.488 -1.586 1.00 0.00 C ATOM 21 O ALA X 2 2.144 -10.672 -2.364 1.00 0.00 O ATOM 22 CB ALA X 2 4.043 -8.223 -1.159 1.00 0.00 C ATOM 0 H ALA X 2 3.325 -9.432 -3.844 1.00 0.00 H new ATOM 0 HA ALA X 2 5.162 -9.988 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA X 2 4.044 -8.438 -0.090 1.00 0.00 H new ATOM 0 HB2 ALA X 2 4.866 -7.549 -1.394 1.00 0.00 H new ATOM 0 HB3 ALA X 2 3.099 -7.753 -1.434 1.00 0.00 H new ATOM 28 N PRO X 3 3.148 -11.099 -0.432 1.00 0.00 N ATOM 29 CA PRO X 3 2.105 -12.062 0.031 1.00 0.00 C ATOM 30 C PRO X 3 0.794 -11.359 0.376 1.00 0.00 C ATOM 31 O PRO X 3 0.092 -11.743 1.314 1.00 0.00 O ATOM 32 CB PRO X 3 2.734 -12.711 1.268 1.00 0.00 C ATOM 33 CG PRO X 3 3.719 -11.713 1.777 1.00 0.00 C ATOM 34 CD PRO X 3 4.226 -10.942 0.560 1.00 0.00 C ATOM 0 HA PRO X 3 1.839 -12.787 -0.738 1.00 0.00 H new ATOM 0 HB2 PRO X 3 1.979 -12.938 2.021 1.00 0.00 H new ATOM 0 HB3 PRO X 3 3.223 -13.652 1.013 1.00 0.00 H new ATOM 0 HG2 PRO X 3 3.252 -11.039 2.496 1.00 0.00 H new ATOM 0 HG3 PRO X 3 4.542 -12.208 2.292 1.00 0.00 H new ATOM 0 HD2 PRO X 3 4.402 -9.893 0.796 1.00 0.00 H new ATOM 0 HD3 PRO X 3 5.169 -11.348 0.194 1.00 0.00 H new ATOM 42 N ARG X 4 0.469 -10.327 -0.391 1.00 0.00 N ATOM 43 CA ARG X 4 -0.759 -9.574 -0.166 1.00 0.00 C ATOM 44 C ARG X 4 -0.848 -9.119 1.287 1.00 0.00 C ATOM 45 O ARG X 4 -1.698 -9.589 2.044 1.00 0.00 O ATOM 46 CB ARG X 4 -1.973 -10.439 -0.509 1.00 0.00 C ATOM 47 CG ARG X 4 -3.236 -9.574 -0.507 1.00 0.00 C ATOM 48 CD ARG X 4 -4.416 -10.384 -1.048 1.00 0.00 C ATOM 49 NE ARG X 4 -4.817 -11.402 -0.083 1.00 0.00 N ATOM 50 CZ ARG X 4 -4.264 -12.613 -0.082 1.00 0.00 C ATOM 51 NH1 ARG X 4 -4.650 -13.504 0.790 1.00 0.00 N ATOM 52 NH2 ARG X 4 -3.336 -12.910 -0.951 1.00 0.00 N ATOM 0 H ARG X 4 1.035 -9.993 -1.171 1.00 0.00 H new ATOM 0 HA ARG X 4 -0.748 -8.695 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -1.838 -10.902 -1.487 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.073 -11.248 0.215 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -3.452 -9.230 0.505 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.081 -8.686 -1.119 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -5.255 -9.721 -1.257 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -4.140 -10.856 -1.991 1.00 0.00 H new ATOM 0 HE ARG X 4 -5.536 -11.181 0.606 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -5.374 -13.272 1.470 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -4.227 -14.432 0.792 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -3.034 -12.214 -1.632 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -2.913 -13.838 -0.949 1.00 0.00 H new ATOM 66 N GLY X 5 0.034 -8.202 1.669 1.00 0.00 N ATOM 67 CA GLY X 5 0.045 -7.691 3.035 1.00 0.00 C ATOM 68 C GLY X 5 0.916 -6.444 3.142 1.00 0.00 C ATOM 69 O GLY X 5 0.412 -5.321 3.145 1.00 0.00 O ATOM 0 H GLY X 5 0.745 -7.800 1.058 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.972 -7.457 3.348 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.418 -8.459 3.712 1.00 0.00 H new ATOM 73 N PHE X 6 2.227 -6.649 3.229 1.00 0.00 N ATOM 74 CA PHE X 6 3.160 -5.534 3.336 1.00 0.00 C ATOM 75 C PHE X 6 2.812 -4.447 2.324 1.00 0.00 C ATOM 76 O PHE X 6 2.788 -3.261 2.656 1.00 0.00 O ATOM 77 CB PHE X 6 4.589 -6.022 3.092 1.00 0.00 C ATOM 78 CG PHE X 6 5.425 -5.768 4.323 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.930 -4.487 4.575 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.695 -6.814 5.213 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.705 -4.252 5.716 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.470 -6.579 6.355 1.00 0.00 C ATOM 83 CZ PHE X 6 6.975 -5.298 6.607 1.00 0.00 C ATOM 0 H PHE X 6 2.664 -7.571 3.228 1.00 0.00 H new ATOM 0 HA PHE X 6 3.086 -5.118 4.341 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.586 -7.086 2.855 1.00 0.00 H new ATOM 0 HB3 PHE X 6 5.020 -5.505 2.234 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.721 -3.680 3.888 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.305 -7.802 5.019 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.095 -3.264 5.910 1.00 0.00 H new ATOM 0 HE2 PHE X 6 6.678 -7.386 7.042 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.573 -5.116 7.488 1.00 0.00 H new ATOM 93 N SER X 7 2.543 -4.858 1.089 1.00 0.00 N ATOM 94 CA SER X 7 2.197 -3.910 0.037 1.00 0.00 C ATOM 95 C SER X 7 0.701 -3.613 0.053 1.00 0.00 C ATOM 96 O SER X 7 0.238 -2.667 -0.585 1.00 0.00 O ATOM 97 CB SER X 7 2.592 -4.476 -1.327 1.00 0.00 C ATOM 98 OG SER X 7 3.902 -4.035 -1.658 1.00 0.00 O ATOM 0 H SER X 7 2.558 -5.834 0.794 1.00 0.00 H new ATOM 0 HA SER X 7 2.741 -2.983 0.217 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.557 -5.565 -1.305 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.883 -4.150 -2.088 1.00 0.00 H new ATOM 0 HG SER X 7 4.158 -4.398 -2.531 1.00 0.00 H new ATOM 104 N CYS X 8 -0.050 -4.427 0.787 1.00 0.00 N ATOM 105 CA CYS X 8 -1.494 -4.242 0.879 1.00 0.00 C ATOM 106 C CYS X 8 -1.827 -3.067 1.792 1.00 0.00 C ATOM 107 O CYS X 8 -2.724 -2.275 1.499 1.00 0.00 O ATOM 108 CB CYS X 8 -2.150 -5.513 1.420 1.00 0.00 C ATOM 109 SG CYS X 8 -2.564 -5.283 3.167 1.00 0.00 S ATOM 0 H CYS X 8 0.313 -5.215 1.323 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.878 -4.032 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -3.050 -5.742 0.849 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.475 -6.361 1.304 1.00 0.00 H new ATOM 0 HG CYS X 8 -1.472 -5.123 3.854 1.00 0.00 H new ATOM 115 N LEU X 9 -1.102 -2.958 2.900 1.00 0.00 N ATOM 116 CA LEU X 9 -1.332 -1.874 3.849 1.00 0.00 C ATOM 117 C LEU X 9 -0.734 -0.571 3.328 1.00 0.00 C ATOM 118 O LEU X 9 -1.110 0.515 3.770 1.00 0.00 O ATOM 119 CB LEU X 9 -0.708 -2.220 5.202 1.00 0.00 C ATOM 120 CG LEU X 9 0.812 -2.309 5.057 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.458 -1.062 5.662 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.320 -3.551 5.793 1.00 0.00 C ATOM 0 H LEU X 9 -0.355 -3.602 3.162 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.408 -1.745 3.970 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.969 -1.461 5.939 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.105 -3.168 5.566 1.00 0.00 H new ATOM 0 HG LEU X 9 1.072 -2.377 4.001 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.541 -1.127 5.558 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.096 -0.176 5.141 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.198 -0.994 6.718 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.403 -3.617 5.691 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.058 -3.481 6.849 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.861 -4.441 5.364 1.00 0.00 H new ATOM 134 N LEU X 10 0.195 -0.686 2.384 1.00 0.00 N ATOM 135 CA LEU X 10 0.835 0.491 1.811 1.00 0.00 C ATOM 136 C LEU X 10 0.004 1.035 0.653 1.00 0.00 C ATOM 137 O LEU X 10 0.211 2.162 0.202 1.00 0.00 O ATOM 138 CB LEU X 10 2.238 0.131 1.309 1.00 0.00 C ATOM 139 CG LEU X 10 3.154 -0.183 2.500 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.501 -0.692 1.983 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.382 1.078 3.344 1.00 0.00 C ATOM 0 H LEU X 10 0.519 -1.575 2.003 1.00 0.00 H new ATOM 0 HA LEU X 10 0.912 1.256 2.584 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.186 -0.730 0.642 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.650 0.958 0.730 1.00 0.00 H new ATOM 0 HG LEU X 10 2.679 -0.945 3.119 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.154 -0.916 2.827 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.347 -1.596 1.394 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.964 0.073 1.359 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.033 0.840 4.185 1.00 0.00 H new ATOM 0 HD22 LEU X 10 3.849 1.848 2.730 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.426 1.443 3.718 1.00 0.00 H new ATOM 153 N LEU X 11 -0.940 0.228 0.179 1.00 0.00 N ATOM 154 CA LEU X 11 -1.800 0.639 -0.924 1.00 0.00 C ATOM 155 C LEU X 11 -2.883 1.592 -0.431 1.00 0.00 C ATOM 156 O LEU X 11 -3.384 2.424 -1.187 1.00 0.00 O ATOM 157 CB LEU X 11 -2.449 -0.590 -1.565 1.00 0.00 C ATOM 158 CG LEU X 11 -3.120 -0.188 -2.880 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.333 -0.773 -4.054 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.551 -0.730 -2.907 1.00 0.00 C ATOM 0 H LEU X 11 -1.128 -0.708 0.539 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.190 1.155 -1.665 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.697 -1.357 -1.748 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.185 -1.021 -0.886 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.140 0.899 -2.961 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.811 -0.487 -4.991 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.313 -0.390 -4.035 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -2.314 -1.860 -3.974 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -5.031 -0.444 -3.843 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.530 -1.817 -2.827 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.113 -0.315 -2.070 1.00 0.00 H new ATOM 172 N LEU X 12 -3.240 1.464 0.843 1.00 0.00 N ATOM 173 CA LEU X 12 -4.265 2.320 1.429 1.00 0.00 C ATOM 174 C LEU X 12 -3.739 3.739 1.611 1.00 0.00 C ATOM 175 O LEU X 12 -4.513 4.683 1.767 1.00 0.00 O ATOM 176 CB LEU X 12 -4.703 1.757 2.784 1.00 0.00 C ATOM 177 CG LEU X 12 -5.703 0.621 2.567 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.503 -0.448 3.643 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.127 1.173 2.656 1.00 0.00 C ATOM 0 H LEU X 12 -2.838 0.781 1.485 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.120 2.347 0.753 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.836 1.392 3.335 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.156 2.544 3.387 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.544 0.180 1.583 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.216 -1.258 3.488 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.488 -0.841 3.581 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.662 -0.008 4.627 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.841 0.364 2.501 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.285 1.614 3.640 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.270 1.935 1.890 1.00 0.00 H new ATOM 191 N THR X 13 -2.417 3.882 1.588 1.00 0.00 N ATOM 192 CA THR X 13 -1.798 5.192 1.750 1.00 0.00 C ATOM 193 C THR X 13 -1.501 5.814 0.389 1.00 0.00 C ATOM 194 O THR X 13 -1.403 7.034 0.261 1.00 0.00 O ATOM 195 CB THR X 13 -0.499 5.061 2.548 1.00 0.00 C ATOM 196 OG1 THR X 13 0.557 4.689 1.673 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.668 3.994 3.630 1.00 0.00 C ATOM 0 H THR X 13 -1.759 3.113 1.460 1.00 0.00 H new ATOM 0 HA THR X 13 -2.491 5.837 2.289 1.00 0.00 H new ATOM 0 HB THR X 13 -0.263 6.016 3.017 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.384 3.794 1.313 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.258 3.902 4.198 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.478 4.281 4.301 1.00 0.00 H new ATOM 0 HG23 THR X 13 -0.905 3.038 3.164 1.00 0.00 H new HETATM 205 N DSN X 14 -1.361 4.965 -0.624 1.00 0.00 N HETATM 206 CA DSN X 14 -1.076 5.440 -1.973 1.00 0.00 C HETATM 207 C DSN X 14 0.400 5.254 -2.307 1.00 0.00 C HETATM 208 O DSN X 14 0.888 5.770 -3.313 1.00 0.00 O HETATM 209 CB DSN X 14 -1.932 4.677 -2.984 1.00 0.00 C HETATM 210 OG DSN X 14 -3.216 4.437 -2.425 1.00 0.00 O HETATM 0 HG DSN X 14 -3.303 3.487 -2.201 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -2.025 5.251 -3.906 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -1.453 3.733 -3.244 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.315 6.502 -2.023 1.00 0.00 H new ATOM 216 N GLU X 15 1.105 4.515 -1.458 1.00 0.00 N ATOM 217 CA GLU X 15 2.526 4.269 -1.673 1.00 0.00 C ATOM 218 C GLU X 15 2.739 3.423 -2.926 1.00 0.00 C ATOM 219 O GLU X 15 3.278 3.901 -3.924 1.00 0.00 O ATOM 220 CB GLU X 15 3.121 3.552 -0.460 1.00 0.00 C ATOM 221 CG GLU X 15 4.022 4.517 0.313 1.00 0.00 C ATOM 222 CD GLU X 15 5.286 4.808 -0.489 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.754 3.907 -1.166 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.766 5.926 -0.415 1.00 0.00 O ATOM 0 H GLU X 15 0.720 4.079 -0.620 1.00 0.00 H new ATOM 0 HA GLU X 15 3.027 5.228 -1.808 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.323 3.186 0.186 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.694 2.683 -0.783 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.487 5.445 0.513 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.286 4.086 1.279 1.00 0.00 H new ATOM 231 N ILE X 16 2.312 2.166 -2.867 1.00 0.00 N ATOM 232 CA ILE X 16 2.462 1.266 -4.006 1.00 0.00 C ATOM 233 C ILE X 16 1.406 1.562 -5.067 1.00 0.00 C ATOM 234 O ILE X 16 0.630 0.683 -5.443 1.00 0.00 O ATOM 235 CB ILE X 16 2.331 -0.187 -3.545 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.148 -0.396 -2.265 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.848 -1.122 -4.640 1.00 0.00 C ATOM 238 CD1 ILE X 16 4.568 0.141 -2.460 1.00 0.00 C ATOM 0 H ILE X 16 1.863 1.750 -2.051 1.00 0.00 H new ATOM 0 HA ILE X 16 3.450 1.422 -4.440 1.00 0.00 H new ATOM 0 HB ILE X 16 1.283 -0.409 -3.346 1.00 0.00 H new ATOM 0 HG12 ILE X 16 2.668 0.114 -1.430 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.182 -1.456 -2.014 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.754 -2.156 -4.310 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.263 -0.977 -5.548 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.896 -0.900 -4.843 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.143 -0.011 -1.547 1.00 0.00 H new ATOM 0 HD12 ILE X 16 5.048 -0.389 -3.283 1.00 0.00 H new ATOM 0 HD13 ILE X 16 4.526 1.206 -2.690 1.00 0.00 H new ATOM 250 N ASP X 17 1.385 2.804 -5.544 1.00 0.00 N ATOM 251 CA ASP X 17 0.423 3.212 -6.563 1.00 0.00 C ATOM 252 C ASP X 17 1.131 3.901 -7.724 1.00 0.00 C ATOM 253 O ASP X 17 0.546 4.108 -8.787 1.00 0.00 O ATOM 254 CB ASP X 17 -0.607 4.165 -5.956 1.00 0.00 C ATOM 255 CG ASP X 17 -1.117 5.130 -7.020 1.00 0.00 C ATOM 256 OD1 ASP X 17 -1.629 4.658 -8.022 1.00 0.00 O ATOM 257 OD2 ASP X 17 -0.990 6.326 -6.818 1.00 0.00 O ATOM 0 H ASP X 17 2.021 3.542 -5.242 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.081 2.321 -6.937 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -1.439 3.597 -5.540 1.00 0.00 H new ATOM 0 HB3 ASP X 17 -0.158 4.722 -5.133 1.00 0.00 H new ATOM 262 N LEU X 18 2.395 4.253 -7.511 1.00 0.00 N ATOM 263 CA LEU X 18 3.178 4.921 -8.543 1.00 0.00 C ATOM 264 C LEU X 18 4.122 3.943 -9.248 1.00 0.00 C ATOM 265 O LEU X 18 4.270 3.995 -10.469 1.00 0.00 O ATOM 266 CB LEU X 18 3.990 6.073 -7.941 1.00 0.00 C ATOM 267 CG LEU X 18 3.420 6.460 -6.571 1.00 0.00 C ATOM 268 CD1 LEU X 18 4.234 7.616 -5.993 1.00 0.00 C ATOM 269 CD2 LEU X 18 1.962 6.893 -6.730 1.00 0.00 C ATOM 0 H LEU X 18 2.896 4.088 -6.638 1.00 0.00 H new ATOM 0 HA LEU X 18 2.478 5.318 -9.279 1.00 0.00 H new ATOM 0 HB2 LEU X 18 5.034 5.778 -7.839 1.00 0.00 H new ATOM 0 HB3 LEU X 18 3.966 6.933 -8.610 1.00 0.00 H new ATOM 0 HG LEU X 18 3.473 5.604 -5.898 1.00 0.00 H new ATOM 0 HD11 LEU X 18 3.831 7.893 -5.019 1.00 0.00 H new ATOM 0 HD12 LEU X 18 5.274 7.309 -5.881 1.00 0.00 H new ATOM 0 HD13 LEU X 18 4.179 8.472 -6.666 1.00 0.00 H new ATOM 0 HD21 LEU X 18 1.556 7.168 -5.757 1.00 0.00 H new ATOM 0 HD22 LEU X 18 1.908 7.750 -7.401 1.00 0.00 H new ATOM 0 HD23 LEU X 18 1.381 6.070 -7.146 1.00 0.00 H new ATOM 281 N PRO X 19 4.770 3.062 -8.518 1.00 0.00 N ATOM 282 CA PRO X 19 5.715 2.080 -9.113 1.00 0.00 C ATOM 283 C PRO X 19 5.006 0.835 -9.641 1.00 0.00 C ATOM 284 O PRO X 19 5.646 -0.179 -9.924 1.00 0.00 O ATOM 285 CB PRO X 19 6.638 1.733 -7.947 1.00 0.00 C ATOM 286 CG PRO X 19 5.820 1.931 -6.710 1.00 0.00 C ATOM 287 CD PRO X 19 4.681 2.900 -7.056 1.00 0.00 C ATOM 0 HA PRO X 19 6.239 2.485 -9.979 1.00 0.00 H new ATOM 0 HB2 PRO X 19 6.993 0.705 -8.021 1.00 0.00 H new ATOM 0 HB3 PRO X 19 7.519 2.375 -7.941 1.00 0.00 H new ATOM 0 HG2 PRO X 19 5.420 0.980 -6.359 1.00 0.00 H new ATOM 0 HG3 PRO X 19 6.435 2.334 -5.905 1.00 0.00 H new ATOM 0 HD2 PRO X 19 3.713 2.497 -6.759 1.00 0.00 H new ATOM 0 HD3 PRO X 19 4.801 3.854 -6.542 1.00 0.00 H new ATOM 295 N VAL X 20 3.687 0.918 -9.773 1.00 0.00 N ATOM 296 CA VAL X 20 2.904 -0.208 -10.270 1.00 0.00 C ATOM 297 C VAL X 20 2.509 0.019 -11.727 1.00 0.00 C ATOM 298 O VAL X 20 1.473 -0.465 -12.185 1.00 0.00 O ATOM 299 CB VAL X 20 1.651 -0.385 -9.412 1.00 0.00 C ATOM 300 CG1 VAL X 20 2.009 -1.151 -8.137 1.00 0.00 C ATOM 301 CG2 VAL X 20 1.092 0.989 -9.039 1.00 0.00 C ATOM 0 H VAL X 20 3.140 1.748 -9.544 1.00 0.00 H new ATOM 0 HA VAL X 20 3.512 -1.111 -10.211 1.00 0.00 H new ATOM 0 HB VAL X 20 0.902 -0.944 -9.974 1.00 0.00 H new ATOM 0 HG11 VAL X 20 1.116 -1.277 -7.525 1.00 0.00 H new ATOM 0 HG12 VAL X 20 2.409 -2.130 -8.401 1.00 0.00 H new ATOM 0 HG13 VAL X 20 2.758 -0.592 -7.575 1.00 0.00 H new ATOM 0 HG21 VAL X 20 0.199 0.864 -8.427 1.00 0.00 H new ATOM 0 HG22 VAL X 20 1.842 1.547 -8.477 1.00 0.00 H new ATOM 0 HG23 VAL X 20 0.837 1.537 -9.946 1.00 0.00 H new ATOM 311 N LYS X 21 3.343 0.760 -12.449 1.00 0.00 N ATOM 312 CA LYS X 21 3.073 1.045 -13.854 1.00 0.00 C ATOM 313 C LYS X 21 4.377 1.205 -14.629 1.00 0.00 C ATOM 314 O LYS X 21 5.357 1.739 -14.109 1.00 0.00 O ATOM 315 CB LYS X 21 2.243 2.325 -13.976 1.00 0.00 C ATOM 316 CG LYS X 21 1.120 2.111 -14.991 1.00 0.00 C ATOM 317 CD LYS X 21 0.319 3.405 -15.149 1.00 0.00 C ATOM 318 CE LYS X 21 -0.832 3.178 -16.131 1.00 0.00 C ATOM 319 NZ LYS X 21 -1.959 2.504 -15.426 1.00 0.00 N ATOM 0 H LYS X 21 4.204 1.171 -12.089 1.00 0.00 H new ATOM 0 HA LYS X 21 2.515 0.209 -14.275 1.00 0.00 H new ATOM 0 HB2 LYS X 21 1.824 2.593 -13.006 1.00 0.00 H new ATOM 0 HB3 LYS X 21 2.878 3.154 -14.290 1.00 0.00 H new ATOM 0 HG2 LYS X 21 1.537 1.810 -15.952 1.00 0.00 H new ATOM 0 HG3 LYS X 21 0.466 1.304 -14.660 1.00 0.00 H new ATOM 0 HD2 LYS X 21 -0.071 3.723 -14.182 1.00 0.00 H new ATOM 0 HD3 LYS X 21 0.967 4.204 -15.510 1.00 0.00 H new ATOM 0 HE2 LYS X 21 -1.165 4.130 -16.545 1.00 0.00 H new ATOM 0 HE3 LYS X 21 -0.495 2.567 -16.968 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 -2.742 2.349 -16.092 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 -1.637 1.589 -15.052 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 -2.286 3.103 -14.641 1.00 0.00 H new ATOM 333 N ARG X 22 4.381 0.740 -15.874 1.00 0.00 N ATOM 334 CA ARG X 22 5.571 0.837 -16.711 1.00 0.00 C ATOM 335 C ARG X 22 5.439 1.994 -17.696 1.00 0.00 C ATOM 336 O ARG X 22 4.443 2.717 -17.690 1.00 0.00 O ATOM 337 CB ARG X 22 5.777 -0.469 -17.480 1.00 0.00 C ATOM 338 CG ARG X 22 6.501 -1.479 -16.587 1.00 0.00 C ATOM 339 CD ARG X 22 6.093 -2.898 -16.986 1.00 0.00 C ATOM 340 NE ARG X 22 6.800 -3.876 -16.166 1.00 0.00 N ATOM 341 CZ ARG X 22 6.394 -5.139 -16.099 1.00 0.00 C ATOM 342 NH1 ARG X 22 7.042 -5.995 -15.359 1.00 0.00 N ATOM 343 NH2 ARG X 22 5.345 -5.524 -16.775 1.00 0.00 N ATOM 0 H ARG X 22 3.580 0.296 -16.323 1.00 0.00 H new ATOM 0 HA ARG X 22 6.432 1.018 -16.067 1.00 0.00 H new ATOM 0 HB2 ARG X 22 4.815 -0.872 -17.797 1.00 0.00 H new ATOM 0 HB3 ARG X 22 6.359 -0.284 -18.383 1.00 0.00 H new ATOM 0 HG2 ARG X 22 7.580 -1.359 -16.684 1.00 0.00 H new ATOM 0 HG3 ARG X 22 6.253 -1.299 -15.541 1.00 0.00 H new ATOM 0 HD2 ARG X 22 5.017 -3.022 -16.866 1.00 0.00 H new ATOM 0 HD3 ARG X 22 6.317 -3.066 -18.039 1.00 0.00 H new ATOM 0 HE ARG X 22 7.621 -3.585 -15.635 1.00 0.00 H new ATOM 0 HH11 ARG X 22 7.861 -5.695 -14.831 1.00 0.00 H new ATOM 0 HH12 ARG X 22 6.729 -6.965 -15.308 1.00 0.00 H new ATOM 0 HH21 ARG X 22 4.838 -4.855 -17.354 1.00 0.00 H new ATOM 0 HH22 ARG X 22 5.033 -6.494 -16.724 1.00 0.00 H new ATOM 357 N ARG X 23 6.451 2.163 -18.542 1.00 0.00 N ATOM 358 CA ARG X 23 6.437 3.235 -19.530 1.00 0.00 C ATOM 359 C ARG X 23 6.991 2.743 -20.863 1.00 0.00 C ATOM 360 O ARG X 23 6.891 3.431 -21.879 1.00 0.00 O ATOM 361 CB ARG X 23 7.274 4.415 -19.031 1.00 0.00 C ATOM 362 CG ARG X 23 8.629 3.907 -18.537 1.00 0.00 C ATOM 363 CD ARG X 23 8.590 3.744 -17.016 1.00 0.00 C ATOM 364 NE ARG X 23 9.781 3.042 -16.552 1.00 0.00 N ATOM 365 CZ ARG X 23 9.784 2.380 -15.401 1.00 0.00 C ATOM 366 NH1 ARG X 23 10.862 1.759 -15.007 1.00 0.00 N ATOM 367 NH2 ARG X 23 8.708 2.350 -14.663 1.00 0.00 N ATOM 0 H ARG X 23 7.285 1.576 -18.563 1.00 0.00 H new ATOM 0 HA ARG X 23 5.406 3.557 -19.675 1.00 0.00 H new ATOM 0 HB2 ARG X 23 7.416 5.139 -19.833 1.00 0.00 H new ATOM 0 HB3 ARG X 23 6.751 4.930 -18.225 1.00 0.00 H new ATOM 0 HG2 ARG X 23 8.866 2.954 -19.009 1.00 0.00 H new ATOM 0 HG3 ARG X 23 9.416 4.607 -18.818 1.00 0.00 H new ATOM 0 HD2 ARG X 23 8.528 4.723 -16.540 1.00 0.00 H new ATOM 0 HD3 ARG X 23 7.697 3.191 -16.725 1.00 0.00 H new ATOM 0 HE ARG X 23 10.627 3.060 -17.122 1.00 0.00 H new ATOM 0 HH11 ARG X 23 11.703 1.782 -15.583 1.00 0.00 H new ATOM 0 HH12 ARG X 23 10.863 1.251 -14.123 1.00 0.00 H new ATOM 0 HH21 ARG X 23 7.865 2.835 -14.970 1.00 0.00 H new ATOM 0 HH22 ARG X 23 8.710 1.842 -13.779 1.00 0.00 H new ATOM 381 N ALA X 24 7.575 1.549 -20.851 1.00 0.00 N ATOM 382 CA ALA X 24 8.142 0.975 -22.066 1.00 0.00 C ATOM 383 C ALA X 24 7.861 -0.523 -22.132 1.00 0.00 C ATOM 384 O ALA X 24 8.458 -1.309 -21.396 1.00 0.00 O ATOM 385 CB ALA X 24 9.652 1.214 -22.101 1.00 0.00 C ATOM 0 H ALA X 24 7.668 0.964 -20.021 1.00 0.00 H new ATOM 0 HA ALA X 24 7.678 1.459 -22.925 1.00 0.00 H new ATOM 0 HB1 ALA X 24 10.068 0.782 -23.011 1.00 0.00 H new ATOM 0 HB2 ALA X 24 9.851 2.285 -22.084 1.00 0.00 H new ATOM 0 HB3 ALA X 24 10.115 0.745 -21.233 1.00 0.00 H new TER 391 ALA X 24