USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, 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 Single : X 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 1 MET N :NH3+ -159:sc= -0.161 (180deg=-1.11) USER MOD Single : X 7 SER OG : rot -41:sc= 0.253 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 167:sc= 1.47 USER MOD Single : X 14 DSN OG : rot -152:sc= -2.84! USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 1.363 -8.350 -9.240 1.00 0.00 N ATOM 2 CA MET X 1 0.991 -9.192 -8.109 1.00 0.00 C ATOM 3 C MET X 1 1.913 -8.933 -6.922 1.00 0.00 C ATOM 4 O MET X 1 3.052 -8.496 -7.092 1.00 0.00 O ATOM 5 CB MET X 1 1.072 -10.667 -8.508 1.00 0.00 C ATOM 6 CG MET X 1 0.288 -10.890 -9.801 1.00 0.00 C ATOM 7 SD MET X 1 -1.457 -10.499 -9.524 1.00 0.00 S ATOM 8 CE MET X 1 -1.966 -10.487 -11.260 1.00 0.00 C ATOM 0 H1 MET X 1 0.555 -8.263 -9.889 1.00 0.00 H new ATOM 0 H2 MET X 1 1.634 -7.407 -8.896 1.00 0.00 H new ATOM 0 H3 MET X 1 2.166 -8.779 -9.743 1.00 0.00 H new ATOM 0 HA MET X 1 -0.032 -8.949 -7.820 1.00 0.00 H new ATOM 0 HB2 MET X 1 2.113 -10.961 -8.646 1.00 0.00 H new ATOM 0 HB3 MET X 1 0.667 -11.293 -7.712 1.00 0.00 H new ATOM 0 HG2 MET X 1 0.691 -10.262 -10.596 1.00 0.00 H new ATOM 0 HG3 MET X 1 0.392 -11.924 -10.128 1.00 0.00 H new ATOM 0 HE1 MET X 1 -3.030 -10.262 -11.326 1.00 0.00 H new ATOM 0 HE2 MET X 1 -1.400 -9.727 -11.800 1.00 0.00 H new ATOM 0 HE3 MET X 1 -1.774 -11.465 -11.702 1.00 0.00 H new ATOM 18 N ALA X 2 1.413 -9.204 -5.721 1.00 0.00 N ATOM 19 CA ALA X 2 2.201 -8.996 -4.512 1.00 0.00 C ATOM 20 C ALA X 2 1.471 -9.569 -3.297 1.00 0.00 C ATOM 21 O ALA X 2 0.299 -9.932 -3.390 1.00 0.00 O ATOM 22 CB ALA X 2 2.447 -7.499 -4.307 1.00 0.00 C ATOM 0 H ALA X 2 0.473 -9.565 -5.559 1.00 0.00 H new ATOM 0 HA ALA X 2 3.156 -9.509 -4.623 1.00 0.00 H new ATOM 0 HB1 ALA X 2 3.036 -7.348 -3.403 1.00 0.00 H new ATOM 0 HB2 ALA X 2 2.988 -7.099 -5.164 1.00 0.00 H new ATOM 0 HB3 ALA X 2 1.492 -6.983 -4.208 1.00 0.00 H new ATOM 28 N PRO X 3 2.134 -9.657 -2.167 1.00 0.00 N ATOM 29 CA PRO X 3 1.521 -10.195 -0.919 1.00 0.00 C ATOM 30 C PRO X 3 0.144 -9.598 -0.643 1.00 0.00 C ATOM 31 O PRO X 3 -0.387 -8.827 -1.442 1.00 0.00 O ATOM 32 CB PRO X 3 2.503 -9.792 0.180 1.00 0.00 C ATOM 33 CG PRO X 3 3.821 -9.626 -0.497 1.00 0.00 C ATOM 34 CD PRO X 3 3.538 -9.263 -1.956 1.00 0.00 C ATOM 0 HA PRO X 3 1.360 -11.271 -0.986 1.00 0.00 H new ATOM 0 HB2 PRO X 3 2.192 -8.866 0.663 1.00 0.00 H new ATOM 0 HB3 PRO X 3 2.555 -10.555 0.957 1.00 0.00 H new ATOM 0 HG2 PRO X 3 4.406 -8.844 -0.013 1.00 0.00 H new ATOM 0 HG3 PRO X 3 4.404 -10.545 -0.435 1.00 0.00 H new ATOM 0 HD2 PRO X 3 3.683 -8.198 -2.135 1.00 0.00 H new ATOM 0 HD3 PRO X 3 4.206 -9.794 -2.634 1.00 0.00 H new ATOM 42 N ARG X 4 -0.419 -9.962 0.503 1.00 0.00 N ATOM 43 CA ARG X 4 -1.733 -9.466 0.901 1.00 0.00 C ATOM 44 C ARG X 4 -1.647 -8.738 2.239 1.00 0.00 C ATOM 45 O ARG X 4 -2.555 -8.828 3.065 1.00 0.00 O ATOM 46 CB ARG X 4 -2.718 -10.632 1.015 1.00 0.00 C ATOM 47 CG ARG X 4 -4.103 -10.178 0.551 1.00 0.00 C ATOM 48 CD ARG X 4 -5.101 -11.324 0.725 1.00 0.00 C ATOM 49 NE ARG X 4 -6.454 -10.864 0.434 1.00 0.00 N ATOM 50 CZ ARG X 4 -7.156 -10.182 1.332 1.00 0.00 C ATOM 51 NH1 ARG X 4 -8.365 -9.782 1.049 1.00 0.00 N ATOM 52 NH2 ARG X 4 -6.636 -9.911 2.498 1.00 0.00 N ATOM 0 H ARG X 4 0.013 -10.598 1.173 1.00 0.00 H new ATOM 0 HA ARG X 4 -2.083 -8.767 0.141 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.377 -11.471 0.408 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.765 -10.983 2.046 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.425 -9.311 1.127 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -4.065 -9.870 -0.494 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -4.839 -12.148 0.061 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -5.051 -11.708 1.744 1.00 0.00 H new ATOM 0 HE ARG X 4 -6.868 -11.070 -0.475 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -8.772 -9.993 0.138 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -8.904 -9.258 1.739 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -5.690 -10.223 2.720 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -7.175 -9.387 3.188 1.00 0.00 H new ATOM 66 N GLY X 5 -0.549 -8.019 2.445 1.00 0.00 N ATOM 67 CA GLY X 5 -0.354 -7.280 3.687 1.00 0.00 C ATOM 68 C GLY X 5 0.682 -6.176 3.508 1.00 0.00 C ATOM 69 O GLY X 5 0.334 -5.017 3.283 1.00 0.00 O ATOM 0 H GLY X 5 0.214 -7.932 1.774 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.301 -6.847 4.009 1.00 0.00 H new ATOM 0 HA3 GLY X 5 -0.032 -7.962 4.474 1.00 0.00 H new ATOM 73 N PHE X 6 1.955 -6.544 3.608 1.00 0.00 N ATOM 74 CA PHE X 6 3.033 -5.575 3.454 1.00 0.00 C ATOM 75 C PHE X 6 2.748 -4.638 2.284 1.00 0.00 C ATOM 76 O PHE X 6 2.878 -3.421 2.407 1.00 0.00 O ATOM 77 CB PHE X 6 4.359 -6.300 3.218 1.00 0.00 C ATOM 78 CG PHE X 6 5.349 -5.899 4.285 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.332 -6.537 5.531 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.284 -4.890 4.028 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.250 -6.165 6.521 1.00 0.00 C ATOM 82 CE2 PHE X 6 7.202 -4.518 5.017 1.00 0.00 C ATOM 83 CZ PHE X 6 7.186 -5.155 6.264 1.00 0.00 C ATOM 0 H PHE X 6 2.264 -7.498 3.793 1.00 0.00 H new ATOM 0 HA PHE X 6 3.100 -4.986 4.369 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.204 -7.379 3.237 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.751 -6.052 2.232 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.611 -7.316 5.729 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.297 -4.398 3.067 1.00 0.00 H new ATOM 0 HE1 PHE X 6 6.236 -6.657 7.482 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.923 -3.739 4.818 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.895 -4.868 7.027 1.00 0.00 H new ATOM 93 N SER X 7 2.360 -5.215 1.153 1.00 0.00 N ATOM 94 CA SER X 7 2.058 -4.421 -0.034 1.00 0.00 C ATOM 95 C SER X 7 0.601 -3.969 -0.016 1.00 0.00 C ATOM 96 O SER X 7 0.176 -3.182 -0.862 1.00 0.00 O ATOM 97 CB SER X 7 2.324 -5.243 -1.294 1.00 0.00 C ATOM 98 OG SER X 7 2.307 -4.384 -2.427 1.00 0.00 O ATOM 0 H SER X 7 2.247 -6.221 1.032 1.00 0.00 H new ATOM 0 HA SER X 7 2.701 -3.541 -0.034 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.289 -5.745 -1.218 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.568 -6.021 -1.401 1.00 0.00 H new ATOM 0 HG SER X 7 1.571 -3.743 -2.340 1.00 0.00 H new ATOM 104 N CYS X 8 -0.158 -4.471 0.952 1.00 0.00 N ATOM 105 CA CYS X 8 -1.567 -4.113 1.069 1.00 0.00 C ATOM 106 C CYS X 8 -1.723 -2.781 1.799 1.00 0.00 C ATOM 107 O CYS X 8 -2.581 -1.971 1.451 1.00 0.00 O ATOM 108 CB CYS X 8 -2.322 -5.205 1.828 1.00 0.00 C ATOM 109 SG CYS X 8 -4.049 -5.232 1.287 1.00 0.00 S ATOM 0 H CYS X 8 0.176 -5.122 1.662 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.982 -4.015 0.066 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.858 -6.175 1.648 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.269 -5.020 2.901 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.691 -6.162 1.930 1.00 0.00 H new ATOM 115 N LEU X 9 -0.890 -2.564 2.811 1.00 0.00 N ATOM 116 CA LEU X 9 -0.948 -1.327 3.581 1.00 0.00 C ATOM 117 C LEU X 9 -0.277 -0.187 2.818 1.00 0.00 C ATOM 118 O LEU X 9 -0.552 0.986 3.071 1.00 0.00 O ATOM 119 CB LEU X 9 -0.256 -1.518 4.932 1.00 0.00 C ATOM 120 CG LEU X 9 1.227 -1.811 4.711 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.050 -0.567 5.052 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.658 -2.969 5.614 1.00 0.00 C ATOM 0 H LEU X 9 -0.173 -3.222 3.115 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.995 -1.072 3.744 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.373 -0.622 5.542 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.722 -2.338 5.478 1.00 0.00 H new ATOM 0 HG LEU X 9 1.392 -2.081 3.668 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.108 -0.776 4.894 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.744 0.259 4.410 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.885 -0.296 6.095 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.716 -3.179 5.457 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.493 -2.698 6.657 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.073 -3.856 5.372 1.00 0.00 H new ATOM 134 N LEU X 10 0.597 -0.541 1.881 1.00 0.00 N ATOM 135 CA LEU X 10 1.296 0.461 1.087 1.00 0.00 C ATOM 136 C LEU X 10 0.411 0.936 -0.062 1.00 0.00 C ATOM 137 O LEU X 10 0.605 2.026 -0.600 1.00 0.00 O ATOM 138 CB LEU X 10 2.595 -0.126 0.527 1.00 0.00 C ATOM 139 CG LEU X 10 3.565 -0.434 1.674 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.795 -1.156 1.120 1.00 0.00 C ATOM 141 CD2 LEU X 10 4.009 0.866 2.358 1.00 0.00 C ATOM 0 H LEU X 10 0.836 -1.506 1.655 1.00 0.00 H new ATOM 0 HA LEU X 10 1.532 1.310 1.728 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.381 -1.036 -0.034 1.00 0.00 H new ATOM 0 HB3 LEU X 10 3.052 0.578 -0.169 1.00 0.00 H new ATOM 0 HG LEU X 10 3.059 -1.067 2.403 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.485 -1.376 1.934 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.487 -2.087 0.644 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.290 -0.520 0.386 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.697 0.633 3.170 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.509 1.507 1.632 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.137 1.383 2.758 1.00 0.00 H new ATOM 153 N LEU X 11 -0.563 0.110 -0.429 1.00 0.00 N ATOM 154 CA LEU X 11 -1.476 0.456 -1.513 1.00 0.00 C ATOM 155 C LEU X 11 -2.634 1.293 -0.984 1.00 0.00 C ATOM 156 O LEU X 11 -3.106 2.212 -1.653 1.00 0.00 O ATOM 157 CB LEU X 11 -2.017 -0.818 -2.166 1.00 0.00 C ATOM 158 CG LEU X 11 -2.187 -0.590 -3.670 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.767 -1.851 -4.315 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.141 0.584 -3.904 1.00 0.00 C ATOM 0 H LEU X 11 -0.740 -0.796 0.004 1.00 0.00 H new ATOM 0 HA LEU X 11 -0.930 1.038 -2.256 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.334 -1.648 -1.989 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.973 -1.091 -1.719 1.00 0.00 H new ATOM 0 HG LEU X 11 -1.217 -0.366 -4.114 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.888 -1.689 -5.386 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.090 -2.689 -4.149 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -3.737 -2.074 -3.870 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -3.262 0.746 -4.975 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.110 0.359 -3.459 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -2.731 1.483 -3.445 1.00 0.00 H new ATOM 172 N LEU X 12 -3.087 0.971 0.224 1.00 0.00 N ATOM 173 CA LEU X 12 -4.191 1.702 0.836 1.00 0.00 C ATOM 174 C LEU X 12 -3.777 3.139 1.136 1.00 0.00 C ATOM 175 O LEU X 12 -4.467 4.086 0.758 1.00 0.00 O ATOM 176 CB LEU X 12 -4.620 1.011 2.132 1.00 0.00 C ATOM 177 CG LEU X 12 -5.635 -0.088 1.811 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.550 -1.189 2.869 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.045 0.507 1.809 1.00 0.00 C ATOM 0 H LEU X 12 -2.710 0.214 0.795 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.028 1.714 0.138 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.752 0.584 2.634 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.058 1.737 2.816 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.415 -0.510 0.830 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.274 -1.971 2.639 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.546 -1.613 2.873 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.770 -0.768 3.850 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.769 -0.275 1.580 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.263 0.929 2.790 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.108 1.292 1.055 1.00 0.00 H new ATOM 191 N THR X 13 -2.643 3.294 1.814 1.00 0.00 N ATOM 192 CA THR X 13 -2.147 4.622 2.153 1.00 0.00 C ATOM 193 C THR X 13 -1.953 5.454 0.889 1.00 0.00 C ATOM 194 O THR X 13 -2.509 6.544 0.760 1.00 0.00 O ATOM 195 CB THR X 13 -0.815 4.508 2.900 1.00 0.00 C ATOM 196 OG1 THR X 13 0.038 3.605 2.209 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.065 3.992 4.318 1.00 0.00 C ATOM 0 H THR X 13 -2.056 2.524 2.136 1.00 0.00 H new ATOM 0 HA THR X 13 -2.880 5.113 2.793 1.00 0.00 H new ATOM 0 HB THR X 13 -0.342 5.489 2.951 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.951 3.689 2.554 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.116 3.911 4.848 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.719 4.685 4.847 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.538 3.011 4.270 1.00 0.00 H new HETATM 205 N DSN X 14 -1.164 4.925 -0.041 1.00 0.00 N HETATM 206 CA DSN X 14 -0.902 5.617 -1.298 1.00 0.00 C HETATM 207 C DSN X 14 0.593 5.629 -1.604 1.00 0.00 C HETATM 208 O DSN X 14 1.108 6.581 -2.189 1.00 0.00 O HETATM 209 CB DSN X 14 -1.652 4.927 -2.435 1.00 0.00 C HETATM 210 OG DSN X 14 -1.975 5.885 -3.434 1.00 0.00 O HETATM 0 HG DSN X 14 -2.785 5.602 -3.909 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -1.039 4.133 -2.861 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -2.561 4.460 -2.056 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.248 6.646 -1.205 1.00 0.00 H new HETATM 0 H DSN X 14 -0.391 4.533 0.496 1.00 0.00 H new ATOM 216 N GLU X 15 1.283 4.567 -1.202 1.00 0.00 N ATOM 217 CA GLU X 15 2.719 4.470 -1.440 1.00 0.00 C ATOM 218 C GLU X 15 2.999 3.804 -2.784 1.00 0.00 C ATOM 219 O GLU X 15 3.685 4.370 -3.634 1.00 0.00 O ATOM 220 CB GLU X 15 3.381 3.665 -0.321 1.00 0.00 C ATOM 221 CG GLU X 15 3.724 4.597 0.843 1.00 0.00 C ATOM 222 CD GLU X 15 2.464 5.297 1.341 1.00 0.00 C ATOM 223 OE1 GLU X 15 2.002 4.948 2.415 1.00 0.00 O ATOM 224 OE2 GLU X 15 1.981 6.172 0.641 1.00 0.00 O ATOM 0 H GLU X 15 0.877 3.768 -0.715 1.00 0.00 H new ATOM 0 HA GLU X 15 3.133 5.478 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.712 2.874 0.017 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.285 3.181 -0.692 1.00 0.00 H new ATOM 0 HG2 GLU X 15 4.178 4.027 1.654 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.458 5.336 0.523 1.00 0.00 H new ATOM 231 N ILE X 16 2.465 2.600 -2.968 1.00 0.00 N ATOM 232 CA ILE X 16 2.670 1.867 -4.214 1.00 0.00 C ATOM 233 C ILE X 16 1.421 1.924 -5.087 1.00 0.00 C ATOM 234 O ILE X 16 0.833 0.894 -5.418 1.00 0.00 O ATOM 235 CB ILE X 16 3.013 0.410 -3.910 1.00 0.00 C ATOM 236 CG1 ILE X 16 4.307 0.354 -3.099 1.00 0.00 C ATOM 237 CG2 ILE X 16 3.204 -0.354 -5.221 1.00 0.00 C ATOM 238 CD1 ILE X 16 4.495 -1.057 -2.544 1.00 0.00 C ATOM 0 H ILE X 16 1.892 2.115 -2.278 1.00 0.00 H new ATOM 0 HA ILE X 16 3.495 2.332 -4.753 1.00 0.00 H new ATOM 0 HB ILE X 16 2.202 -0.043 -3.340 1.00 0.00 H new ATOM 0 HG12 ILE X 16 5.155 0.626 -3.727 1.00 0.00 H new ATOM 0 HG13 ILE X 16 4.270 1.076 -2.283 1.00 0.00 H new ATOM 0 HG21 ILE X 16 3.449 -1.394 -5.004 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.284 -0.312 -5.804 1.00 0.00 H new ATOM 0 HG23 ILE X 16 4.016 0.098 -5.791 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.417 -1.100 -1.965 1.00 0.00 H new ATOM 0 HD12 ILE X 16 3.651 -1.311 -1.902 1.00 0.00 H new ATOM 0 HD13 ILE X 16 4.551 -1.768 -3.368 1.00 0.00 H new ATOM 250 N ASP X 17 1.023 3.136 -5.459 1.00 0.00 N ATOM 251 CA ASP X 17 -0.157 3.320 -6.298 1.00 0.00 C ATOM 252 C ASP X 17 0.244 3.525 -7.755 1.00 0.00 C ATOM 253 O ASP X 17 -0.376 2.976 -8.666 1.00 0.00 O ATOM 254 CB ASP X 17 -0.956 4.532 -5.817 1.00 0.00 C ATOM 255 CG ASP X 17 -0.024 5.540 -5.151 1.00 0.00 C ATOM 256 OD1 ASP X 17 0.019 6.670 -5.608 1.00 0.00 O ATOM 257 OD2 ASP X 17 0.634 5.165 -4.194 1.00 0.00 O ATOM 0 H ASP X 17 1.496 4.000 -5.195 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.772 2.423 -6.224 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -1.468 4.998 -6.659 1.00 0.00 H new ATOM 0 HB3 ASP X 17 -1.725 4.215 -5.113 1.00 0.00 H new ATOM 262 N LEU X 18 1.285 4.322 -7.965 1.00 0.00 N ATOM 263 CA LEU X 18 1.767 4.601 -9.313 1.00 0.00 C ATOM 264 C LEU X 18 2.967 3.721 -9.660 1.00 0.00 C ATOM 265 O LEU X 18 3.070 3.225 -10.782 1.00 0.00 O ATOM 266 CB LEU X 18 2.166 6.078 -9.463 1.00 0.00 C ATOM 267 CG LEU X 18 1.528 6.935 -8.362 1.00 0.00 C ATOM 268 CD1 LEU X 18 2.086 8.354 -8.448 1.00 0.00 C ATOM 269 CD2 LEU X 18 0.010 6.971 -8.556 1.00 0.00 C ATOM 0 H LEU X 18 1.810 4.785 -7.223 1.00 0.00 H new ATOM 0 HA LEU X 18 0.949 4.379 -9.999 1.00 0.00 H new ATOM 0 HB2 LEU X 18 3.251 6.171 -9.419 1.00 0.00 H new ATOM 0 HB3 LEU X 18 1.854 6.445 -10.441 1.00 0.00 H new ATOM 0 HG LEU X 18 1.756 6.508 -7.386 1.00 0.00 H new ATOM 0 HD11 LEU X 18 1.637 8.969 -7.668 1.00 0.00 H new ATOM 0 HD12 LEU X 18 3.167 8.329 -8.313 1.00 0.00 H new ATOM 0 HD13 LEU X 18 1.852 8.778 -9.425 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.442 7.580 -7.773 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.222 7.401 -9.530 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.388 5.958 -8.503 1.00 0.00 H new ATOM 281 N PRO X 19 3.874 3.517 -8.736 1.00 0.00 N ATOM 282 CA PRO X 19 5.074 2.680 -8.984 1.00 0.00 C ATOM 283 C PRO X 19 4.739 1.193 -8.970 1.00 0.00 C ATOM 284 O PRO X 19 5.622 0.345 -8.848 1.00 0.00 O ATOM 285 CB PRO X 19 6.043 3.039 -7.852 1.00 0.00 C ATOM 286 CG PRO X 19 5.281 3.857 -6.851 1.00 0.00 C ATOM 287 CD PRO X 19 3.854 4.051 -7.368 1.00 0.00 C ATOM 0 HA PRO X 19 5.501 2.871 -9.969 1.00 0.00 H new ATOM 0 HB2 PRO X 19 6.441 2.137 -7.387 1.00 0.00 H new ATOM 0 HB3 PRO X 19 6.894 3.600 -8.239 1.00 0.00 H new ATOM 0 HG2 PRO X 19 5.268 3.356 -5.883 1.00 0.00 H new ATOM 0 HG3 PRO X 19 5.765 4.822 -6.704 1.00 0.00 H new ATOM 0 HD2 PRO X 19 3.133 3.520 -6.747 1.00 0.00 H new ATOM 0 HD3 PRO X 19 3.569 5.103 -7.358 1.00 0.00 H new ATOM 295 N VAL X 20 3.453 0.887 -9.107 1.00 0.00 N ATOM 296 CA VAL X 20 3.003 -0.500 -9.120 1.00 0.00 C ATOM 297 C VAL X 20 2.981 -1.026 -10.549 1.00 0.00 C ATOM 298 O VAL X 20 2.235 -1.950 -10.874 1.00 0.00 O ATOM 299 CB VAL X 20 1.601 -0.604 -8.516 1.00 0.00 C ATOM 300 CG1 VAL X 20 0.618 0.199 -9.370 1.00 0.00 C ATOM 301 CG2 VAL X 20 1.161 -2.070 -8.482 1.00 0.00 C ATOM 0 H VAL X 20 2.708 1.576 -9.210 1.00 0.00 H new ATOM 0 HA VAL X 20 3.694 -1.098 -8.526 1.00 0.00 H new ATOM 0 HB VAL X 20 1.616 -0.206 -7.501 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -0.381 0.126 -8.941 1.00 0.00 H new ATOM 0 HG12 VAL X 20 0.927 1.244 -9.394 1.00 0.00 H new ATOM 0 HG13 VAL X 20 0.607 -0.200 -10.384 1.00 0.00 H new ATOM 0 HG21 VAL X 20 0.162 -2.140 -8.051 1.00 0.00 H new ATOM 0 HG22 VAL X 20 1.148 -2.470 -9.496 1.00 0.00 H new ATOM 0 HG23 VAL X 20 1.859 -2.645 -7.874 1.00 0.00 H new ATOM 311 N LYS X 21 3.803 -0.423 -11.399 1.00 0.00 N ATOM 312 CA LYS X 21 3.876 -0.828 -12.798 1.00 0.00 C ATOM 313 C LYS X 21 5.246 -0.494 -13.379 1.00 0.00 C ATOM 314 O LYS X 21 5.895 -1.344 -13.990 1.00 0.00 O ATOM 315 CB LYS X 21 2.789 -0.109 -13.601 1.00 0.00 C ATOM 316 CG LYS X 21 2.609 -0.808 -14.950 1.00 0.00 C ATOM 317 CD LYS X 21 1.902 0.136 -15.924 1.00 0.00 C ATOM 318 CE LYS X 21 1.379 -0.662 -17.120 1.00 0.00 C ATOM 319 NZ LYS X 21 0.665 0.253 -18.054 1.00 0.00 N ATOM 0 H LYS X 21 4.426 0.344 -11.146 1.00 0.00 H new ATOM 0 HA LYS X 21 3.722 -1.905 -12.858 1.00 0.00 H new ATOM 0 HB2 LYS X 21 1.850 -0.114 -13.048 1.00 0.00 H new ATOM 0 HB3 LYS X 21 3.064 0.935 -13.753 1.00 0.00 H new ATOM 0 HG2 LYS X 21 3.579 -1.102 -15.351 1.00 0.00 H new ATOM 0 HG3 LYS X 21 2.026 -1.720 -14.824 1.00 0.00 H new ATOM 0 HD2 LYS X 21 1.077 0.642 -15.422 1.00 0.00 H new ATOM 0 HD3 LYS X 21 2.592 0.909 -16.263 1.00 0.00 H new ATOM 0 HE2 LYS X 21 2.206 -1.151 -17.634 1.00 0.00 H new ATOM 0 HE3 LYS X 21 0.706 -1.449 -16.779 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 0.309 -0.289 -18.867 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 -0.134 0.700 -17.560 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 1.320 0.988 -18.388 1.00 0.00 H new ATOM 333 N ARG X 22 5.679 0.748 -13.186 1.00 0.00 N ATOM 334 CA ARG X 22 6.973 1.184 -13.696 1.00 0.00 C ATOM 335 C ARG X 22 8.102 0.641 -12.826 1.00 0.00 C ATOM 336 O ARG X 22 8.069 0.764 -11.601 1.00 0.00 O ATOM 337 CB ARG X 22 7.037 2.712 -13.720 1.00 0.00 C ATOM 338 CG ARG X 22 6.918 3.207 -15.162 1.00 0.00 C ATOM 339 CD ARG X 22 6.887 4.736 -15.177 1.00 0.00 C ATOM 340 NE ARG X 22 8.027 5.257 -15.924 1.00 0.00 N ATOM 341 CZ ARG X 22 8.185 6.563 -16.111 1.00 0.00 C ATOM 342 NH1 ARG X 22 9.214 7.005 -16.782 1.00 0.00 N ATOM 343 NH2 ARG X 22 7.313 7.403 -15.626 1.00 0.00 N ATOM 0 H ARG X 22 5.156 1.466 -12.684 1.00 0.00 H new ATOM 0 HA ARG X 22 7.091 0.799 -14.709 1.00 0.00 H new ATOM 0 HB2 ARG X 22 6.233 3.129 -13.114 1.00 0.00 H new ATOM 0 HB3 ARG X 22 7.976 3.054 -13.284 1.00 0.00 H new ATOM 0 HG2 ARG X 22 7.759 2.844 -15.753 1.00 0.00 H new ATOM 0 HG3 ARG X 22 6.012 2.810 -15.620 1.00 0.00 H new ATOM 0 HD2 ARG X 22 5.958 5.084 -15.629 1.00 0.00 H new ATOM 0 HD3 ARG X 22 6.907 5.117 -14.156 1.00 0.00 H new ATOM 0 HE ARG X 22 8.714 4.608 -16.309 1.00 0.00 H new ATOM 0 HH11 ARG X 22 9.895 6.348 -17.162 1.00 0.00 H new ATOM 0 HH12 ARG X 22 9.336 8.007 -16.926 1.00 0.00 H new ATOM 0 HH21 ARG X 22 6.509 7.058 -15.102 1.00 0.00 H new ATOM 0 HH22 ARG X 22 7.435 8.405 -15.770 1.00 0.00 H new ATOM 357 N ARG X 23 9.101 0.041 -13.465 1.00 0.00 N ATOM 358 CA ARG X 23 10.235 -0.517 -12.738 1.00 0.00 C ATOM 359 C ARG X 23 11.442 0.411 -12.835 1.00 0.00 C ATOM 360 O ARG X 23 12.084 0.717 -11.831 1.00 0.00 O ATOM 361 CB ARG X 23 10.599 -1.890 -13.309 1.00 0.00 C ATOM 362 CG ARG X 23 11.266 -2.734 -12.222 1.00 0.00 C ATOM 363 CD ARG X 23 11.968 -3.932 -12.862 1.00 0.00 C ATOM 364 NE ARG X 23 13.141 -3.490 -13.609 1.00 0.00 N ATOM 365 CZ ARG X 23 13.816 -4.329 -14.387 1.00 0.00 C ATOM 366 NH1 ARG X 23 14.862 -3.911 -15.045 1.00 0.00 N ATOM 367 NH2 ARG X 23 13.432 -5.573 -14.493 1.00 0.00 N ATOM 0 H ARG X 23 9.149 -0.071 -14.478 1.00 0.00 H new ATOM 0 HA ARG X 23 9.954 -0.622 -11.690 1.00 0.00 H new ATOM 0 HB2 ARG X 23 9.704 -2.392 -13.676 1.00 0.00 H new ATOM 0 HB3 ARG X 23 11.271 -1.775 -14.159 1.00 0.00 H new ATOM 0 HG2 ARG X 23 11.986 -2.130 -11.669 1.00 0.00 H new ATOM 0 HG3 ARG X 23 10.520 -3.077 -11.505 1.00 0.00 H new ATOM 0 HD2 ARG X 23 12.266 -4.643 -12.091 1.00 0.00 H new ATOM 0 HD3 ARG X 23 11.280 -4.453 -13.527 1.00 0.00 H new ATOM 0 HE ARG X 23 13.448 -2.520 -13.533 1.00 0.00 H new ATOM 0 HH11 ARG X 23 15.162 -2.940 -14.962 1.00 0.00 H new ATOM 0 HH12 ARG X 23 15.380 -4.556 -15.642 1.00 0.00 H new ATOM 0 HH21 ARG X 23 12.614 -5.900 -13.979 1.00 0.00 H new ATOM 0 HH22 ARG X 23 13.950 -6.218 -15.090 1.00 0.00 H new ATOM 381 N ALA X 24 11.744 0.856 -14.051 1.00 0.00 N ATOM 382 CA ALA X 24 12.875 1.750 -14.266 1.00 0.00 C ATOM 383 C ALA X 24 14.154 1.145 -13.695 1.00 0.00 C ATOM 384 O ALA X 24 15.222 1.242 -14.298 1.00 0.00 O ATOM 385 CB ALA X 24 12.607 3.102 -13.603 1.00 0.00 C ATOM 0 H ALA X 24 11.226 0.614 -14.896 1.00 0.00 H new ATOM 0 HA ALA X 24 13.002 1.891 -15.339 1.00 0.00 H new ATOM 0 HB1 ALA X 24 13.457 3.763 -13.769 1.00 0.00 H new ATOM 0 HB2 ALA X 24 11.711 3.548 -14.035 1.00 0.00 H new ATOM 0 HB3 ALA X 24 12.461 2.960 -12.532 1.00 0.00 H new TER 391 ALA X 24