USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : X 7 SER OG : rot -21:sc= -0.592! USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 180:sc= 0.0082 USER MOD Single : X 14 DSN OG : rot -91:sc= 0.991 USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 7.712 -10.211 -2.489 1.00 0.00 N ATOM 2 CA MET X 1 6.913 -10.087 -3.703 1.00 0.00 C ATOM 3 C MET X 1 5.430 -9.986 -3.360 1.00 0.00 C ATOM 4 O MET X 1 4.657 -10.904 -3.630 1.00 0.00 O ATOM 5 CB MET X 1 7.149 -11.299 -4.608 1.00 0.00 C ATOM 6 CG MET X 1 6.357 -11.130 -5.907 1.00 0.00 C ATOM 7 SD MET X 1 5.070 -12.398 -5.997 1.00 0.00 S ATOM 8 CE MET X 1 4.551 -12.074 -7.700 1.00 0.00 C ATOM 0 H1 MET X 1 8.719 -10.279 -2.741 1.00 0.00 H new ATOM 0 H2 MET X 1 7.561 -9.376 -1.887 1.00 0.00 H new ATOM 0 H3 MET X 1 7.427 -11.067 -1.971 1.00 0.00 H new ATOM 0 HA MET X 1 7.216 -9.179 -4.225 1.00 0.00 H new ATOM 0 HB2 MET X 1 8.212 -11.400 -4.828 1.00 0.00 H new ATOM 0 HB3 MET X 1 6.841 -12.212 -4.098 1.00 0.00 H new ATOM 0 HG2 MET X 1 5.908 -10.137 -5.945 1.00 0.00 H new ATOM 0 HG3 MET X 1 7.024 -11.212 -6.765 1.00 0.00 H new ATOM 0 HE1 MET X 1 3.747 -12.758 -7.972 1.00 0.00 H new ATOM 0 HE2 MET X 1 4.197 -11.046 -7.783 1.00 0.00 H new ATOM 0 HE3 MET X 1 5.396 -12.222 -8.372 1.00 0.00 H new ATOM 18 N ALA X 2 5.042 -8.863 -2.766 1.00 0.00 N ATOM 19 CA ALA X 2 3.649 -8.651 -2.391 1.00 0.00 C ATOM 20 C ALA X 2 3.052 -9.921 -1.794 1.00 0.00 C ATOM 21 O ALA X 2 2.253 -10.606 -2.432 1.00 0.00 O ATOM 22 CB ALA X 2 2.838 -8.234 -3.614 1.00 0.00 C ATOM 0 H ALA X 2 5.667 -8.091 -2.535 1.00 0.00 H new ATOM 0 HA ALA X 2 3.613 -7.860 -1.642 1.00 0.00 H new ATOM 0 HB1 ALA X 2 1.799 -8.078 -3.325 1.00 0.00 H new ATOM 0 HB2 ALA X 2 3.244 -7.309 -4.022 1.00 0.00 H new ATOM 0 HB3 ALA X 2 2.891 -9.018 -4.370 1.00 0.00 H new ATOM 28 N PRO X 3 3.429 -10.239 -0.587 1.00 0.00 N ATOM 29 CA PRO X 3 2.937 -11.445 0.127 1.00 0.00 C ATOM 30 C PRO X 3 1.594 -11.198 0.810 1.00 0.00 C ATOM 31 O PRO X 3 1.328 -11.717 1.894 1.00 0.00 O ATOM 32 CB PRO X 3 4.041 -11.712 1.149 1.00 0.00 C ATOM 33 CG PRO X 3 4.633 -10.370 1.450 1.00 0.00 C ATOM 34 CD PRO X 3 4.376 -9.473 0.232 1.00 0.00 C ATOM 0 HA PRO X 3 2.754 -12.286 -0.542 1.00 0.00 H new ATOM 0 HB2 PRO X 3 3.639 -12.176 2.050 1.00 0.00 H new ATOM 0 HB3 PRO X 3 4.792 -12.392 0.748 1.00 0.00 H new ATOM 0 HG2 PRO X 3 4.180 -9.942 2.344 1.00 0.00 H new ATOM 0 HG3 PRO X 3 5.702 -10.457 1.644 1.00 0.00 H new ATOM 0 HD2 PRO X 3 3.959 -8.510 0.528 1.00 0.00 H new ATOM 0 HD3 PRO X 3 5.298 -9.267 -0.313 1.00 0.00 H new ATOM 42 N ARG X 4 0.752 -10.403 0.163 1.00 0.00 N ATOM 43 CA ARG X 4 -0.562 -10.088 0.708 1.00 0.00 C ATOM 44 C ARG X 4 -0.436 -9.532 2.123 1.00 0.00 C ATOM 45 O ARG X 4 -0.502 -10.276 3.101 1.00 0.00 O ATOM 46 CB ARG X 4 -1.436 -11.344 0.726 1.00 0.00 C ATOM 47 CG ARG X 4 -2.399 -11.315 -0.462 1.00 0.00 C ATOM 48 CD ARG X 4 -3.239 -12.594 -0.470 1.00 0.00 C ATOM 49 NE ARG X 4 -4.647 -12.273 -0.268 1.00 0.00 N ATOM 50 CZ ARG X 4 -5.551 -13.230 -0.084 1.00 0.00 C ATOM 51 NH1 ARG X 4 -6.805 -12.918 0.095 1.00 0.00 N ATOM 52 NH2 ARG X 4 -5.183 -14.482 -0.083 1.00 0.00 N ATOM 0 H ARG X 4 0.954 -9.966 -0.736 1.00 0.00 H new ATOM 0 HA ARG X 4 -1.026 -9.333 0.073 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -0.811 -12.235 0.679 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -1.996 -11.397 1.660 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -3.048 -10.442 -0.396 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -1.841 -11.228 -1.394 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -3.110 -13.117 -1.418 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -2.896 -13.268 0.315 1.00 0.00 H new ATOM 0 HE ARG X 4 -4.943 -11.297 -0.268 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -7.092 -11.939 0.094 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -7.498 -13.653 0.236 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -4.202 -14.725 -0.223 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -5.876 -15.217 0.058 1.00 0.00 H new ATOM 66 N GLY X 5 -0.253 -8.220 2.222 1.00 0.00 N ATOM 67 CA GLY X 5 -0.117 -7.573 3.522 1.00 0.00 C ATOM 68 C GLY X 5 0.825 -6.378 3.440 1.00 0.00 C ATOM 69 O GLY X 5 0.384 -5.231 3.366 1.00 0.00 O ATOM 0 H GLY X 5 -0.196 -7.587 1.424 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.095 -7.246 3.874 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.261 -8.289 4.251 1.00 0.00 H new ATOM 73 N PHE X 6 2.125 -6.655 3.454 1.00 0.00 N ATOM 74 CA PHE X 6 3.123 -5.593 3.380 1.00 0.00 C ATOM 75 C PHE X 6 2.780 -4.613 2.262 1.00 0.00 C ATOM 76 O PHE X 6 2.772 -3.399 2.468 1.00 0.00 O ATOM 77 CB PHE X 6 4.507 -6.193 3.128 1.00 0.00 C ATOM 78 CG PHE X 6 5.441 -5.794 4.245 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.321 -4.718 4.071 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.427 -6.498 5.455 1.00 0.00 C ATOM 81 CE1 PHE X 6 7.185 -4.347 5.108 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.293 -6.127 6.491 1.00 0.00 C ATOM 83 CZ PHE X 6 7.172 -5.052 6.317 1.00 0.00 C ATOM 0 H PHE X 6 2.510 -7.598 3.515 1.00 0.00 H new ATOM 0 HA PHE X 6 3.127 -5.057 4.329 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.438 -7.279 3.068 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.897 -5.845 2.172 1.00 0.00 H new ATOM 0 HD1 PHE X 6 6.333 -4.175 3.137 1.00 0.00 H new ATOM 0 HD2 PHE X 6 4.748 -7.327 5.589 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.862 -3.516 4.975 1.00 0.00 H new ATOM 0 HE2 PHE X 6 6.283 -6.670 7.424 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.840 -4.766 7.116 1.00 0.00 H new ATOM 93 N SER X 7 2.499 -5.148 1.079 1.00 0.00 N ATOM 94 CA SER X 7 2.157 -4.312 -0.065 1.00 0.00 C ATOM 95 C SER X 7 0.670 -3.970 -0.052 1.00 0.00 C ATOM 96 O SER X 7 0.181 -3.248 -0.921 1.00 0.00 O ATOM 97 CB SER X 7 2.502 -5.039 -1.365 1.00 0.00 C ATOM 98 OG SER X 7 2.042 -4.271 -2.469 1.00 0.00 O ATOM 0 H SER X 7 2.501 -6.150 0.888 1.00 0.00 H new ATOM 0 HA SER X 7 2.733 -3.389 -0.001 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.579 -5.190 -1.436 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.040 -6.026 -1.377 1.00 0.00 H new ATOM 0 HG SER X 7 1.339 -3.657 -2.170 1.00 0.00 H new ATOM 104 N CYS X 8 -0.044 -4.494 0.938 1.00 0.00 N ATOM 105 CA CYS X 8 -1.475 -4.239 1.056 1.00 0.00 C ATOM 106 C CYS X 8 -1.730 -2.969 1.861 1.00 0.00 C ATOM 107 O CYS X 8 -2.600 -2.169 1.518 1.00 0.00 O ATOM 108 CB CYS X 8 -2.163 -5.423 1.735 1.00 0.00 C ATOM 109 SG CYS X 8 -3.928 -5.408 1.332 1.00 0.00 S ATOM 0 H CYS X 8 0.342 -5.095 1.667 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.884 -4.108 0.054 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.711 -6.358 1.404 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.025 -5.367 2.815 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.513 -6.416 1.908 1.00 0.00 H new ATOM 115 N LEU X 9 -0.965 -2.790 2.934 1.00 0.00 N ATOM 116 CA LEU X 9 -1.119 -1.613 3.781 1.00 0.00 C ATOM 117 C LEU X 9 -0.537 -0.381 3.096 1.00 0.00 C ATOM 118 O LEU X 9 -0.895 0.751 3.423 1.00 0.00 O ATOM 119 CB LEU X 9 -0.416 -1.837 5.121 1.00 0.00 C ATOM 120 CG LEU X 9 1.085 -2.023 4.886 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.829 -0.759 5.316 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.584 -3.212 5.710 1.00 0.00 C ATOM 0 H LEU X 9 -0.238 -3.439 3.235 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.183 -1.449 3.954 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.589 -0.987 5.781 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.829 -2.715 5.618 1.00 0.00 H new ATOM 0 HG LEU X 9 1.267 -2.209 3.828 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.898 -0.891 5.149 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.473 0.089 4.732 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.648 -0.572 6.375 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.653 -3.347 5.544 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.402 -3.024 6.768 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.053 -4.114 5.405 1.00 0.00 H new ATOM 134 N LEU X 10 0.361 -0.606 2.141 1.00 0.00 N ATOM 135 CA LEU X 10 0.983 0.495 1.416 1.00 0.00 C ATOM 136 C LEU X 10 0.058 0.997 0.313 1.00 0.00 C ATOM 137 O LEU X 10 0.209 2.117 -0.176 1.00 0.00 O ATOM 138 CB LEU X 10 2.309 0.033 0.801 1.00 0.00 C ATOM 139 CG LEU X 10 3.307 -0.314 1.912 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.570 -0.910 1.290 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.680 0.947 2.703 1.00 0.00 C ATOM 0 H LEU X 10 0.672 -1.534 1.853 1.00 0.00 H new ATOM 0 HA LEU X 10 1.171 1.308 2.117 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.142 -0.837 0.166 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.718 0.818 0.165 1.00 0.00 H new ATOM 0 HG LEU X 10 2.848 -1.036 2.588 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.281 -1.158 2.078 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.312 -1.813 0.737 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.018 -0.185 0.611 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.389 0.687 3.489 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.133 1.677 2.032 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.783 1.374 3.151 1.00 0.00 H new ATOM 153 N LEU X 11 -0.902 0.162 -0.072 1.00 0.00 N ATOM 154 CA LEU X 11 -1.848 0.532 -1.118 1.00 0.00 C ATOM 155 C LEU X 11 -2.953 1.418 -0.553 1.00 0.00 C ATOM 156 O LEU X 11 -3.550 2.219 -1.272 1.00 0.00 O ATOM 157 CB LEU X 11 -2.465 -0.725 -1.734 1.00 0.00 C ATOM 158 CG LEU X 11 -3.105 -0.374 -3.078 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.103 -0.633 -4.205 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.347 -1.243 -3.292 1.00 0.00 C ATOM 0 H LEU X 11 -1.045 -0.768 0.321 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.310 1.087 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.699 -1.488 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.214 -1.143 -1.061 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.390 0.678 -3.081 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.560 -0.383 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.217 -0.016 -4.053 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -1.817 -1.685 -4.203 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.805 -0.994 -4.250 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.060 -2.295 -3.289 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.062 -1.060 -2.490 1.00 0.00 H new ATOM 172 N LEU X 12 -3.219 1.269 0.741 1.00 0.00 N ATOM 173 CA LEU X 12 -4.255 2.062 1.394 1.00 0.00 C ATOM 174 C LEU X 12 -3.760 3.481 1.652 1.00 0.00 C ATOM 175 O LEU X 12 -4.555 4.393 1.886 1.00 0.00 O ATOM 176 CB LEU X 12 -4.655 1.409 2.718 1.00 0.00 C ATOM 177 CG LEU X 12 -5.621 0.254 2.448 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.379 -0.863 3.464 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.062 0.756 2.578 1.00 0.00 C ATOM 0 H LEU X 12 -2.736 0.612 1.354 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.122 2.107 0.735 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.769 1.042 3.237 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.125 2.145 3.371 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.457 -0.129 1.441 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.068 -1.686 3.271 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.353 -1.220 3.375 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.544 -0.481 4.471 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.752 -0.065 2.386 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.225 1.138 3.586 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.236 1.553 1.855 1.00 0.00 H new ATOM 191 N THR X 13 -2.445 3.661 1.608 1.00 0.00 N ATOM 192 CA THR X 13 -1.856 4.975 1.839 1.00 0.00 C ATOM 193 C THR X 13 -1.571 5.674 0.513 1.00 0.00 C ATOM 194 O THR X 13 -1.504 6.901 0.449 1.00 0.00 O ATOM 195 CB THR X 13 -0.555 4.832 2.633 1.00 0.00 C ATOM 196 OG1 THR X 13 0.280 3.871 2.002 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.873 4.379 4.058 1.00 0.00 C ATOM 0 H THR X 13 -1.771 2.920 1.416 1.00 0.00 H new ATOM 0 HA THR X 13 -2.565 5.576 2.409 1.00 0.00 H new ATOM 0 HB THR X 13 -0.041 5.793 2.666 1.00 0.00 H new ATOM 0 HG1 THR X 13 1.114 3.779 2.508 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.054 4.277 4.623 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.513 5.118 4.540 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.387 3.418 4.028 1.00 0.00 H new HETATM 205 N DSN X 14 -1.405 4.884 -0.543 1.00 0.00 N HETATM 206 CA DSN X 14 -1.129 5.437 -1.864 1.00 0.00 C HETATM 207 C DSN X 14 0.354 5.314 -2.198 1.00 0.00 C HETATM 208 O DSN X 14 0.837 5.922 -3.153 1.00 0.00 O HETATM 209 CB DSN X 14 -1.953 4.702 -2.919 1.00 0.00 C HETATM 210 OG DSN X 14 -3.222 4.362 -2.373 1.00 0.00 O HETATM 0 HG DSN X 14 -3.177 3.469 -1.971 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -2.080 5.331 -3.800 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -1.431 3.802 -3.242 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.402 6.492 -1.859 1.00 0.00 H new ATOM 216 N GLU X 15 1.071 4.523 -1.407 1.00 0.00 N ATOM 217 CA GLU X 15 2.500 4.329 -1.631 1.00 0.00 C ATOM 218 C GLU X 15 2.739 3.580 -2.938 1.00 0.00 C ATOM 219 O GLU X 15 3.276 4.139 -3.894 1.00 0.00 O ATOM 220 CB GLU X 15 3.106 3.540 -0.469 1.00 0.00 C ATOM 221 CG GLU X 15 3.977 4.469 0.380 1.00 0.00 C ATOM 222 CD GLU X 15 5.238 4.847 -0.389 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.437 4.308 -1.465 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.988 5.670 0.111 1.00 0.00 O ATOM 0 H GLU X 15 0.691 4.010 -0.612 1.00 0.00 H new ATOM 0 HA GLU X 15 2.977 5.307 -1.694 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.314 3.107 0.142 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.703 2.712 -0.850 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.418 5.367 0.642 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.245 3.977 1.315 1.00 0.00 H new ATOM 231 N ILE X 16 2.338 2.314 -2.973 1.00 0.00 N ATOM 232 CA ILE X 16 2.516 1.500 -4.171 1.00 0.00 C ATOM 233 C ILE X 16 1.464 1.848 -5.217 1.00 0.00 C ATOM 234 O ILE X 16 0.720 0.982 -5.675 1.00 0.00 O ATOM 235 CB ILE X 16 2.413 0.019 -3.817 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.506 -0.338 -2.808 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.595 -0.823 -5.081 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.265 -1.749 -2.276 1.00 0.00 C ATOM 0 H ILE X 16 1.891 1.832 -2.193 1.00 0.00 H new ATOM 0 HA ILE X 16 3.504 1.707 -4.582 1.00 0.00 H new ATOM 0 HB ILE X 16 1.434 -0.184 -3.384 1.00 0.00 H new ATOM 0 HG12 ILE X 16 4.486 -0.278 -3.281 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.505 0.378 -1.986 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.521 -1.881 -4.827 1.00 0.00 H new ATOM 0 HG22 ILE X 16 1.819 -0.568 -5.803 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.574 -0.621 -5.515 1.00 0.00 H new ATOM 0 HD11 ILE X 16 4.043 -2.005 -1.557 1.00 0.00 H new ATOM 0 HD12 ILE X 16 2.291 -1.792 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE X 16 3.288 -2.459 -3.103 1.00 0.00 H new ATOM 250 N ASP X 17 1.412 3.123 -5.586 1.00 0.00 N ATOM 251 CA ASP X 17 0.451 3.590 -6.580 1.00 0.00 C ATOM 252 C ASP X 17 1.155 4.386 -7.672 1.00 0.00 C ATOM 253 O ASP X 17 0.589 4.635 -8.737 1.00 0.00 O ATOM 254 CB ASP X 17 -0.607 4.467 -5.910 1.00 0.00 C ATOM 255 CG ASP X 17 -1.133 5.499 -6.902 1.00 0.00 C ATOM 256 OD1 ASP X 17 -0.993 6.680 -6.629 1.00 0.00 O ATOM 257 OD2 ASP X 17 -1.668 5.093 -7.921 1.00 0.00 O ATOM 0 H ASP X 17 2.022 3.851 -5.213 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.029 2.721 -7.031 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -1.428 3.848 -5.547 1.00 0.00 H new ATOM 0 HB3 ASP X 17 -0.179 4.969 -5.043 1.00 0.00 H new ATOM 262 N LEU X 18 2.394 4.783 -7.402 1.00 0.00 N ATOM 263 CA LEU X 18 3.169 5.550 -8.367 1.00 0.00 C ATOM 264 C LEU X 18 4.096 4.644 -9.179 1.00 0.00 C ATOM 265 O LEU X 18 4.222 4.814 -10.392 1.00 0.00 O ATOM 266 CB LEU X 18 3.992 6.633 -7.659 1.00 0.00 C ATOM 267 CG LEU X 18 3.439 6.876 -6.251 1.00 0.00 C ATOM 268 CD1 LEU X 18 4.254 7.974 -5.569 1.00 0.00 C ATOM 269 CD2 LEU X 18 1.975 7.315 -6.348 1.00 0.00 C ATOM 0 H LEU X 18 2.880 4.587 -6.527 1.00 0.00 H new ATOM 0 HA LEU X 18 2.466 6.026 -9.051 1.00 0.00 H new ATOM 0 HB2 LEU X 18 5.037 6.327 -7.600 1.00 0.00 H new ATOM 0 HB3 LEU X 18 3.963 7.558 -8.235 1.00 0.00 H new ATOM 0 HG LEU X 18 3.506 5.957 -5.669 1.00 0.00 H new ATOM 0 HD11 LEU X 18 3.862 8.149 -4.567 1.00 0.00 H new ATOM 0 HD12 LEU X 18 5.297 7.665 -5.502 1.00 0.00 H new ATOM 0 HD13 LEU X 18 4.185 8.893 -6.151 1.00 0.00 H new ATOM 0 HD21 LEU X 18 1.580 7.488 -5.347 1.00 0.00 H new ATOM 0 HD22 LEU X 18 1.909 8.235 -6.929 1.00 0.00 H new ATOM 0 HD23 LEU X 18 1.393 6.534 -6.838 1.00 0.00 H new ATOM 281 N PRO X 19 4.744 3.690 -8.551 1.00 0.00 N ATOM 282 CA PRO X 19 5.668 2.761 -9.255 1.00 0.00 C ATOM 283 C PRO X 19 4.932 1.574 -9.870 1.00 0.00 C ATOM 284 O PRO X 19 5.549 0.576 -10.246 1.00 0.00 O ATOM 285 CB PRO X 19 6.614 2.306 -8.147 1.00 0.00 C ATOM 286 CG PRO X 19 5.820 2.383 -6.880 1.00 0.00 C ATOM 287 CD PRO X 19 4.679 3.385 -7.110 1.00 0.00 C ATOM 0 HA PRO X 19 6.177 3.236 -10.093 1.00 0.00 H new ATOM 0 HB2 PRO X 19 6.968 1.291 -8.326 1.00 0.00 H new ATOM 0 HB3 PRO X 19 7.495 2.946 -8.097 1.00 0.00 H new ATOM 0 HG2 PRO X 19 5.422 1.403 -6.617 1.00 0.00 H new ATOM 0 HG3 PRO X 19 6.451 2.704 -6.051 1.00 0.00 H new ATOM 0 HD2 PRO X 19 3.714 2.958 -6.837 1.00 0.00 H new ATOM 0 HD3 PRO X 19 4.812 4.283 -6.507 1.00 0.00 H new ATOM 295 N VAL X 20 3.612 1.690 -9.973 1.00 0.00 N ATOM 296 CA VAL X 20 2.803 0.622 -10.546 1.00 0.00 C ATOM 297 C VAL X 20 2.421 0.954 -11.985 1.00 0.00 C ATOM 298 O VAL X 20 1.298 0.688 -12.417 1.00 0.00 O ATOM 299 CB VAL X 20 1.536 0.421 -9.712 1.00 0.00 C ATOM 300 CG1 VAL X 20 0.717 -0.734 -10.290 1.00 0.00 C ATOM 301 CG2 VAL X 20 1.924 0.095 -8.267 1.00 0.00 C ATOM 0 H VAL X 20 3.083 2.508 -9.669 1.00 0.00 H new ATOM 0 HA VAL X 20 3.390 -0.297 -10.540 1.00 0.00 H new ATOM 0 HB VAL X 20 0.941 1.334 -9.735 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -0.185 -0.875 -9.694 1.00 0.00 H new ATOM 0 HG12 VAL X 20 0.440 -0.504 -11.319 1.00 0.00 H new ATOM 0 HG13 VAL X 20 1.311 -1.647 -10.270 1.00 0.00 H new ATOM 0 HG21 VAL X 20 1.022 -0.048 -7.672 1.00 0.00 H new ATOM 0 HG22 VAL X 20 2.521 -0.817 -8.247 1.00 0.00 H new ATOM 0 HG23 VAL X 20 2.506 0.918 -7.852 1.00 0.00 H new ATOM 311 N LYS X 21 3.360 1.537 -12.721 1.00 0.00 N ATOM 312 CA LYS X 21 3.110 1.902 -14.111 1.00 0.00 C ATOM 313 C LYS X 21 4.412 2.287 -14.805 1.00 0.00 C ATOM 314 O LYS X 21 4.580 2.060 -16.004 1.00 0.00 O ATOM 315 CB LYS X 21 2.129 3.074 -14.174 1.00 0.00 C ATOM 316 CG LYS X 21 1.312 2.987 -15.464 1.00 0.00 C ATOM 317 CD LYS X 21 0.481 4.260 -15.629 1.00 0.00 C ATOM 318 CE LYS X 21 1.120 5.155 -16.691 1.00 0.00 C ATOM 319 NZ LYS X 21 0.510 6.513 -16.630 1.00 0.00 N ATOM 0 H LYS X 21 4.295 1.766 -12.382 1.00 0.00 H new ATOM 0 HA LYS X 21 2.680 1.041 -14.623 1.00 0.00 H new ATOM 0 HB2 LYS X 21 1.466 3.054 -13.309 1.00 0.00 H new ATOM 0 HB3 LYS X 21 2.672 4.019 -14.138 1.00 0.00 H new ATOM 0 HG2 LYS X 21 1.976 2.860 -16.319 1.00 0.00 H new ATOM 0 HG3 LYS X 21 0.659 2.115 -15.435 1.00 0.00 H new ATOM 0 HD2 LYS X 21 -0.539 4.006 -15.919 1.00 0.00 H new ATOM 0 HD3 LYS X 21 0.420 4.792 -14.680 1.00 0.00 H new ATOM 0 HE2 LYS X 21 2.196 5.220 -16.527 1.00 0.00 H new ATOM 0 HE3 LYS X 21 0.974 4.723 -17.681 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 0.945 7.122 -17.353 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 -0.513 6.443 -16.806 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 0.671 6.924 -15.688 1.00 0.00 H new ATOM 333 N ARG X 22 5.332 2.873 -14.045 1.00 0.00 N ATOM 334 CA ARG X 22 6.618 3.285 -14.598 1.00 0.00 C ATOM 335 C ARG X 22 7.406 2.074 -15.084 1.00 0.00 C ATOM 336 O ARG X 22 7.922 2.064 -16.202 1.00 0.00 O ATOM 337 CB ARG X 22 7.428 4.032 -13.537 1.00 0.00 C ATOM 338 CG ARG X 22 6.730 5.350 -13.195 1.00 0.00 C ATOM 339 CD ARG X 22 7.584 6.138 -12.200 1.00 0.00 C ATOM 340 NE ARG X 22 8.437 7.086 -12.909 1.00 0.00 N ATOM 341 CZ ARG X 22 9.435 7.707 -12.289 1.00 0.00 C ATOM 342 NH1 ARG X 22 10.184 8.552 -12.944 1.00 0.00 N ATOM 343 NH2 ARG X 22 9.665 7.474 -11.026 1.00 0.00 N ATOM 0 H ARG X 22 5.213 3.072 -13.052 1.00 0.00 H new ATOM 0 HA ARG X 22 6.432 3.946 -15.445 1.00 0.00 H new ATOM 0 HB2 ARG X 22 7.528 3.418 -12.642 1.00 0.00 H new ATOM 0 HB3 ARG X 22 8.436 4.227 -13.904 1.00 0.00 H new ATOM 0 HG2 ARG X 22 6.574 5.936 -14.100 1.00 0.00 H new ATOM 0 HG3 ARG X 22 5.746 5.153 -12.769 1.00 0.00 H new ATOM 0 HD2 ARG X 22 6.941 6.670 -11.499 1.00 0.00 H new ATOM 0 HD3 ARG X 22 8.197 5.454 -11.614 1.00 0.00 H new ATOM 0 HE ARG X 22 8.265 7.275 -13.896 1.00 0.00 H new ATOM 0 HH11 ARG X 22 10.003 8.735 -13.931 1.00 0.00 H new ATOM 0 HH12 ARG X 22 10.950 9.029 -12.469 1.00 0.00 H new ATOM 0 HH21 ARG X 22 9.079 6.815 -10.514 1.00 0.00 H new ATOM 0 HH22 ARG X 22 10.431 7.951 -10.551 1.00 0.00 H new ATOM 357 N ARG X 23 7.497 1.054 -14.237 1.00 0.00 N ATOM 358 CA ARG X 23 8.226 -0.158 -14.590 1.00 0.00 C ATOM 359 C ARG X 23 7.463 -1.396 -14.130 1.00 0.00 C ATOM 360 O ARG X 23 6.851 -2.095 -14.938 1.00 0.00 O ATOM 361 CB ARG X 23 9.613 -0.141 -13.944 1.00 0.00 C ATOM 362 CG ARG X 23 10.533 0.796 -14.729 1.00 0.00 C ATOM 363 CD ARG X 23 11.753 1.146 -13.877 1.00 0.00 C ATOM 364 NE ARG X 23 11.389 2.112 -12.846 1.00 0.00 N ATOM 365 CZ ARG X 23 12.314 2.840 -12.228 1.00 0.00 C ATOM 366 NH1 ARG X 23 11.963 3.697 -11.309 1.00 0.00 N ATOM 367 NH2 ARG X 23 13.573 2.697 -12.542 1.00 0.00 N ATOM 0 H ARG X 23 7.078 1.042 -13.307 1.00 0.00 H new ATOM 0 HA ARG X 23 8.331 -0.193 -15.674 1.00 0.00 H new ATOM 0 HB2 ARG X 23 9.539 0.190 -12.908 1.00 0.00 H new ATOM 0 HB3 ARG X 23 10.030 -1.148 -13.928 1.00 0.00 H new ATOM 0 HG2 ARG X 23 10.849 0.319 -15.657 1.00 0.00 H new ATOM 0 HG3 ARG X 23 9.996 1.704 -15.004 1.00 0.00 H new ATOM 0 HD2 ARG X 23 12.153 0.244 -13.415 1.00 0.00 H new ATOM 0 HD3 ARG X 23 12.541 1.557 -14.509 1.00 0.00 H new ATOM 0 HE ARG X 23 10.408 2.231 -12.595 1.00 0.00 H new ATOM 0 HH11 ARG X 23 10.979 3.808 -11.065 1.00 0.00 H new ATOM 0 HH12 ARG X 23 12.673 4.256 -10.835 1.00 0.00 H new ATOM 0 HH21 ARG X 23 13.846 2.027 -13.261 1.00 0.00 H new ATOM 0 HH22 ARG X 23 14.283 3.255 -12.068 1.00 0.00 H new ATOM 381 N ALA X 24 7.504 -1.661 -12.830 1.00 0.00 N ATOM 382 CA ALA X 24 6.812 -2.818 -12.273 1.00 0.00 C ATOM 383 C ALA X 24 6.861 -2.790 -10.748 1.00 0.00 C ATOM 384 O ALA X 24 6.971 -1.724 -10.141 1.00 0.00 O ATOM 385 CB ALA X 24 7.457 -4.107 -12.782 1.00 0.00 C ATOM 0 H ALA X 24 8.005 -1.095 -12.145 1.00 0.00 H new ATOM 0 HA ALA X 24 5.770 -2.782 -12.592 1.00 0.00 H new ATOM 0 HB1 ALA X 24 6.934 -4.966 -12.361 1.00 0.00 H new ATOM 0 HB2 ALA X 24 7.394 -4.141 -13.870 1.00 0.00 H new ATOM 0 HB3 ALA X 24 8.504 -4.135 -12.478 1.00 0.00 H new TER 391 ALA X 24