USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -179:sc= -0.464 (180deg=-0.465) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -3.57! (180deg=-3.61!) USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.823 2.815 0.932 1.00 0.00 N ATOM 124 CA VAL A 9 1.795 3.057 -0.066 1.00 0.00 C ATOM 125 C VAL A 9 0.945 1.807 -0.217 1.00 0.00 C ATOM 126 O VAL A 9 -0.266 1.881 -0.424 1.00 0.00 O ATOM 127 CB VAL A 9 2.393 3.434 -1.432 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.284 3.775 -2.419 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.365 4.594 -1.286 1.00 0.00 C ATOM 0 HA VAL A 9 1.189 3.897 0.273 1.00 0.00 H new ATOM 0 HB VAL A 9 2.944 2.578 -1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.722 4.040 -3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.630 2.912 -2.543 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.706 4.617 -2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.778 4.847 -2.262 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.841 5.459 -0.878 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.173 4.309 -0.613 1.00 0.00 H new ATOM 139 N GLY A 10 1.594 0.652 -0.079 1.00 0.00 N ATOM 140 CA GLY A 10 0.892 -0.609 -0.171 1.00 0.00 C ATOM 141 C GLY A 10 -0.174 -0.721 0.897 1.00 0.00 C ATOM 142 O GLY A 10 -1.169 -1.425 0.724 1.00 0.00 O ATOM 0 H GLY A 10 2.596 0.572 0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.435 -0.703 -1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.601 -1.431 -0.069 1.00 0.00 H new ATOM 146 N SER A 11 0.033 -0.009 2.004 1.00 0.00 N ATOM 147 CA SER A 11 -0.920 -0.017 3.104 1.00 0.00 C ATOM 148 C SER A 11 -2.194 0.711 2.695 1.00 0.00 C ATOM 149 O SER A 11 -3.297 0.189 2.851 1.00 0.00 O ATOM 150 CB SER A 11 -0.315 0.637 4.348 1.00 0.00 C ATOM 151 OG SER A 11 0.509 -0.274 5.054 1.00 0.00 O ATOM 0 H SER A 11 0.852 0.579 2.159 1.00 0.00 H new ATOM 0 HA SER A 11 -1.163 -1.052 3.344 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.269 1.510 4.056 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.113 0.991 5.001 1.00 0.00 H new ATOM 0 HG SER A 11 0.885 0.169 5.843 1.00 0.00 H new ATOM 157 N ALA A 12 -2.029 1.909 2.142 1.00 0.00 N ATOM 158 CA ALA A 12 -3.165 2.694 1.680 1.00 0.00 C ATOM 159 C ALA A 12 -3.784 2.032 0.460 1.00 0.00 C ATOM 160 O ALA A 12 -4.949 2.250 0.128 1.00 0.00 O ATOM 161 CB ALA A 12 -2.740 4.120 1.363 1.00 0.00 C ATOM 0 H ALA A 12 -1.122 2.355 2.004 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.911 2.737 2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.604 4.689 1.020 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.332 4.586 2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.980 4.108 0.582 1.00 0.00 H new ATOM 167 N LEU A 13 -2.976 1.211 -0.185 1.00 0.00 N ATOM 168 CA LEU A 13 -3.381 0.472 -1.366 1.00 0.00 C ATOM 169 C LEU A 13 -4.316 -0.672 -0.995 1.00 0.00 C ATOM 170 O LEU A 13 -5.171 -1.069 -1.785 1.00 0.00 O ATOM 171 CB LEU A 13 -2.144 -0.062 -2.071 1.00 0.00 C ATOM 172 CG LEU A 13 -1.567 0.856 -3.151 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.094 0.552 -3.379 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.353 0.715 -4.448 1.00 0.00 C ATOM 0 H LEU A 13 -2.012 1.037 0.099 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.921 1.141 -2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.372 -0.250 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.389 -1.022 -2.525 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.654 1.887 -2.809 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.299 1.214 -4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.457 0.707 -2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.018 -0.484 -3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.928 1.375 -5.204 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.300 -0.317 -4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.394 0.986 -4.274 1.00 0.00 H new ATOM 186 N GLY A 14 -4.160 -1.183 0.221 1.00 0.00 N ATOM 187 CA GLY A 14 -5.011 -2.258 0.684 1.00 0.00 C ATOM 188 C GLY A 14 -6.286 -1.714 1.279 1.00 0.00 C ATOM 189 O GLY A 14 -7.306 -2.401 1.336 1.00 0.00 O ATOM 0 H GLY A 14 -3.459 -0.871 0.893 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.247 -2.924 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.481 -2.852 1.429 1.00 0.00 H new ATOM 193 N GLY A 15 -6.223 -0.458 1.710 1.00 0.00 N ATOM 194 CA GLY A 15 -7.374 0.189 2.287 1.00 0.00 C ATOM 195 C GLY A 15 -8.417 0.520 1.241 1.00 0.00 C ATOM 196 O GLY A 15 -9.612 0.338 1.467 1.00 0.00 O ATOM 0 H GLY A 15 -5.385 0.122 1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.813 -0.459 3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.062 1.104 2.791 1.00 0.00 H new ATOM 200 N LEU A 16 -7.961 0.986 0.081 1.00 0.00 N ATOM 201 CA LEU A 16 -8.857 1.319 -1.015 1.00 0.00 C ATOM 202 C LEU A 16 -9.316 0.045 -1.710 1.00 0.00 C ATOM 203 O LEU A 16 -10.353 0.015 -2.373 1.00 0.00 O ATOM 204 CB LEU A 16 -8.151 2.235 -2.018 1.00 0.00 C ATOM 205 CG LEU A 16 -8.396 3.734 -1.813 1.00 0.00 C ATOM 206 CD1 LEU A 16 -7.077 4.477 -1.661 1.00 0.00 C ATOM 207 CD2 LEU A 16 -9.202 4.307 -2.970 1.00 0.00 C ATOM 0 H LEU A 16 -6.973 1.141 -0.121 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.725 1.842 -0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.079 2.047 -1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.473 1.964 -3.023 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.970 3.865 -0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.272 5.540 -1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.537 4.087 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.475 4.338 -2.559 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.366 5.372 -2.807 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.655 4.163 -3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.163 3.797 -3.031 1.00 0.00 H new ATOM 219 N LEU A 17 -8.522 -1.005 -1.540 1.00 0.00 N ATOM 220 CA LEU A 17 -8.802 -2.295 -2.127 1.00 0.00 C ATOM 221 C LEU A 17 -9.897 -3.012 -1.362 1.00 0.00 C ATOM 222 O LEU A 17 -10.550 -3.915 -1.883 1.00 0.00 O ATOM 223 CB LEU A 17 -7.541 -3.155 -2.156 1.00 0.00 C ATOM 224 CG LEU A 17 -6.590 -2.876 -3.321 1.00 0.00 C ATOM 225 CD1 LEU A 17 -5.226 -3.495 -3.056 1.00 0.00 C ATOM 226 CD2 LEU A 17 -7.172 -3.405 -4.622 1.00 0.00 C ATOM 0 H LEU A 17 -7.665 -0.978 -0.988 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.143 -2.131 -3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.999 -3.008 -1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.836 -4.204 -2.192 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.466 -1.797 -3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.563 -3.286 -3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.804 -3.070 -2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.333 -4.573 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.482 -3.198 -5.440 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.326 -4.481 -4.541 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.126 -2.916 -4.819 1.00 0.00 H new ATOM 238 N LYS A 18 -10.075 -2.622 -0.109 1.00 0.00 N ATOM 239 CA LYS A 18 -11.064 -3.244 0.737 1.00 0.00 C ATOM 240 C LYS A 18 -12.462 -3.106 0.137 1.00 0.00 C ATOM 241 O LYS A 18 -13.198 -4.086 0.025 1.00 0.00 O ATOM 242 CB LYS A 18 -10.975 -2.666 2.165 1.00 0.00 C ATOM 243 CG LYS A 18 -12.175 -1.841 2.617 1.00 0.00 C ATOM 244 CD LYS A 18 -11.757 -0.484 3.160 1.00 0.00 C ATOM 245 CE LYS A 18 -12.178 0.634 2.222 1.00 0.00 C ATOM 246 NZ LYS A 18 -13.482 1.233 2.619 1.00 0.00 N ATOM 0 H LYS A 18 -9.543 -1.876 0.339 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.859 -4.313 0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.840 -3.491 2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.083 -2.043 2.231 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.857 -1.702 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.722 -2.387 3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.205 -0.328 4.141 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.676 -0.461 3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.411 1.408 2.213 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.251 0.247 1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.741 1.980 1.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.217 0.497 2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.401 1.641 3.572 1.00 0.00 H new ATOM 260 N LYS A 19 -12.822 -1.886 -0.252 1.00 0.00 N ATOM 261 CA LYS A 19 -14.129 -1.629 -0.840 1.00 0.00 C ATOM 262 C LYS A 19 -14.082 -1.721 -2.364 1.00 0.00 C ATOM 263 O LYS A 19 -15.117 -1.703 -3.031 1.00 0.00 O ATOM 264 CB LYS A 19 -14.651 -0.262 -0.376 1.00 0.00 C ATOM 265 CG LYS A 19 -14.491 0.859 -1.390 1.00 0.00 C ATOM 266 CD LYS A 19 -13.055 0.995 -1.863 1.00 0.00 C ATOM 267 CE LYS A 19 -12.172 1.626 -0.811 1.00 0.00 C ATOM 268 NZ LYS A 19 -11.618 2.933 -1.259 1.00 0.00 N ATOM 0 H LYS A 19 -12.226 -1.062 -0.170 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.821 -2.398 -0.497 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.707 -0.358 -0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.130 0.018 0.540 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.139 0.669 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.817 1.799 -0.946 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.664 0.011 -2.123 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.027 1.599 -2.770 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.745 1.770 0.105 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.353 0.948 -0.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.221 3.440 -0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.870 2.770 -1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.376 3.503 -1.685 1.00 0.00 H new ATOM 282 N ILE A 20 -12.870 -1.787 -2.909 1.00 0.00 N ATOM 283 CA ILE A 20 -12.679 -1.847 -4.350 1.00 0.00 C ATOM 284 C ILE A 20 -13.554 -2.923 -4.991 1.00 0.00 C ATOM 285 O ILE A 20 -13.861 -2.796 -6.195 1.00 0.00 O ATOM 286 CB ILE A 20 -11.197 -2.095 -4.711 1.00 0.00 C ATOM 287 CG1 ILE A 20 -10.913 -1.630 -6.140 1.00 0.00 C ATOM 288 CG2 ILE A 20 -10.832 -3.565 -4.544 1.00 0.00 C ATOM 289 CD1 ILE A 20 -9.595 -0.902 -6.288 1.00 0.00 C ATOM 290 OXT ILE A 20 -13.924 -3.884 -4.283 1.00 0.00 O ATOM 0 H ILE A 20 -12.004 -1.800 -2.370 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.979 -0.877 -4.747 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.578 -1.515 -4.026 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.917 -2.495 -6.803 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.720 -0.974 -6.467 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.784 -3.712 -4.805 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.994 -3.865 -3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.457 -4.172 -5.199 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.460 -0.602 -7.327 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.595 -0.017 -5.651 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.780 -1.562 -5.992 1.00 0.00 H new