USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 122 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 7 SER OG : rot 180:sc= -0.0164 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 102:sc= 1.19 USER MOD Single : A 15 THR OG1 : rot 86:sc= 1.24 USER MOD Single : A 18 THR OG1 : rot 99:sc= 1.84 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -1.105 7.158 -7.711 1.00 3.43 N ATOM 79 CA SER A 7 -0.817 8.456 -8.311 1.00 61.32 C ATOM 80 C SER A 7 0.685 8.644 -8.504 1.00 32.12 C ATOM 81 O SER A 7 1.169 8.885 -9.610 1.00 23.13 O ATOM 82 CB SER A 7 -1.376 9.581 -7.438 1.00 24.20 C ATOM 83 OG SER A 7 -0.486 10.683 -7.395 1.00 61.13 O ATOM 0 HA SER A 7 -1.298 8.492 -9.288 1.00 61.32 H new ATOM 0 HB2 SER A 7 -2.341 9.904 -7.829 1.00 24.20 H new ATOM 0 HB3 SER A 7 -1.549 9.210 -6.428 1.00 24.20 H new ATOM 0 HG SER A 7 -0.867 11.389 -6.832 1.00 61.13 H new ATOM 89 N PRO A 8 1.441 8.532 -7.401 1.00 75.34 N ATOM 90 CA PRO A 8 2.898 8.685 -7.422 1.00 2.31 C ATOM 91 C PRO A 8 3.593 7.530 -8.134 1.00 71.14 C ATOM 92 O PRO A 8 4.810 7.541 -8.316 1.00 55.54 O ATOM 93 CB PRO A 8 3.274 8.702 -5.938 1.00 60.11 C ATOM 94 CG PRO A 8 2.177 7.955 -5.261 1.00 51.41 C ATOM 95 CD PRO A 8 0.930 8.246 -6.050 1.00 62.20 C ATOM 0 HA PRO A 8 3.206 9.579 -7.965 1.00 2.31 H new ATOM 0 HB2 PRO A 8 4.240 8.226 -5.769 1.00 60.11 H new ATOM 0 HB3 PRO A 8 3.350 9.722 -5.561 1.00 60.11 H new ATOM 0 HG2 PRO A 8 2.387 6.885 -5.243 1.00 51.41 H new ATOM 0 HG3 PRO A 8 2.067 8.276 -4.225 1.00 51.41 H new ATOM 0 HD2 PRO A 8 0.247 7.397 -6.050 1.00 62.20 H new ATOM 0 HD3 PRO A 8 0.383 9.095 -5.639 1.00 62.20 H new ATOM 103 N GLY A 9 2.811 6.532 -8.537 1.00 11.44 N ATOM 104 CA GLY A 9 3.369 5.383 -9.225 1.00 42.41 C ATOM 105 C GLY A 9 2.948 5.319 -10.680 1.00 24.51 C ATOM 106 O GLY A 9 3.650 4.742 -11.512 1.00 21.52 O ATOM 0 H GLY A 9 1.801 6.500 -8.399 1.00 11.44 H new ATOM 0 HA2 GLY A 9 4.457 5.421 -9.166 1.00 42.41 H new ATOM 0 HA3 GLY A 9 3.054 4.471 -8.718 1.00 42.41 H new ATOM 110 N LEU A 10 1.800 5.910 -10.989 1.00 33.23 N ATOM 111 CA LEU A 10 1.285 5.916 -12.354 1.00 32.43 C ATOM 112 C LEU A 10 2.001 6.962 -13.201 1.00 41.04 C ATOM 113 O LEU A 10 2.326 6.718 -14.363 1.00 70.33 O ATOM 114 CB LEU A 10 -0.220 6.188 -12.351 1.00 13.32 C ATOM 115 CG LEU A 10 -0.851 6.485 -13.712 1.00 13.13 C ATOM 116 CD1 LEU A 10 -2.190 5.776 -13.845 1.00 53.52 C ATOM 117 CD2 LEU A 10 -1.018 7.985 -13.907 1.00 2.14 C ATOM 0 H LEU A 10 1.207 6.392 -10.313 1.00 33.23 H new ATOM 0 HA LEU A 10 1.469 4.934 -12.790 1.00 32.43 H new ATOM 0 HB2 LEU A 10 -0.724 5.323 -11.920 1.00 13.32 H new ATOM 0 HB3 LEU A 10 -0.415 7.033 -11.690 1.00 13.32 H new ATOM 0 HG LEU A 10 -0.185 6.110 -14.489 1.00 13.13 H new ATOM 0 HD11 LEU A 10 -2.624 5.999 -14.820 1.00 53.52 H new ATOM 0 HD12 LEU A 10 -2.043 4.700 -13.751 1.00 53.52 H new ATOM 0 HD13 LEU A 10 -2.864 6.120 -13.060 1.00 53.52 H new ATOM 0 HD21 LEU A 10 -1.468 8.177 -14.881 1.00 2.14 H new ATOM 0 HD22 LEU A 10 -1.663 8.384 -13.124 1.00 2.14 H new ATOM 0 HD23 LEU A 10 -0.043 8.469 -13.856 1.00 2.14 H new ATOM 129 N SER A 11 2.246 8.128 -12.611 1.00 61.42 N ATOM 130 CA SER A 11 2.923 9.212 -13.313 1.00 11.23 C ATOM 131 C SER A 11 4.430 8.979 -13.348 1.00 2.21 C ATOM 132 O SER A 11 5.141 9.557 -14.171 1.00 3.23 O ATOM 133 CB SER A 11 2.618 10.552 -12.639 1.00 61.24 C ATOM 134 OG SER A 11 1.979 11.441 -13.539 1.00 43.01 O ATOM 0 H SER A 11 1.986 8.346 -11.649 1.00 61.42 H new ATOM 0 HA SER A 11 2.553 9.236 -14.338 1.00 11.23 H new ATOM 0 HB2 SER A 11 1.981 10.389 -11.770 1.00 61.24 H new ATOM 0 HB3 SER A 11 3.543 10.999 -12.276 1.00 61.24 H new ATOM 0 HG SER A 11 1.793 12.289 -13.084 1.00 43.01 H new ATOM 140 N THR A 12 4.912 8.127 -12.448 1.00 43.42 N ATOM 141 CA THR A 12 6.334 7.818 -12.374 1.00 65.41 C ATOM 142 C THR A 12 6.699 6.680 -13.321 1.00 24.24 C ATOM 143 O THR A 12 7.856 6.535 -13.715 1.00 60.31 O ATOM 144 CB THR A 12 6.752 7.433 -10.942 1.00 72.21 C ATOM 145 OG1 THR A 12 6.484 8.517 -10.046 1.00 33.12 O ATOM 146 CG2 THR A 12 8.230 7.076 -10.887 1.00 35.24 C ATOM 0 H THR A 12 4.338 7.639 -11.760 1.00 43.42 H new ATOM 0 HA THR A 12 6.869 8.720 -12.670 1.00 65.41 H new ATOM 0 HB THR A 12 6.173 6.561 -10.640 1.00 72.21 H new ATOM 0 HG1 THR A 12 5.661 8.333 -9.546 1.00 33.12 H new ATOM 0 HG21 THR A 12 8.502 6.808 -9.866 1.00 35.24 H new ATOM 0 HG22 THR A 12 8.425 6.232 -11.548 1.00 35.24 H new ATOM 0 HG23 THR A 12 8.823 7.932 -11.207 1.00 35.24 H new ATOM 154 N ALA A 13 5.705 5.875 -13.682 1.00 44.10 N ATOM 155 CA ALA A 13 5.922 4.751 -14.585 1.00 11.51 C ATOM 156 C ALA A 13 5.676 5.157 -16.034 1.00 72.43 C ATOM 157 O ALA A 13 6.354 4.681 -16.946 1.00 50.53 O ATOM 158 CB ALA A 13 5.023 3.585 -14.201 1.00 44.10 C ATOM 0 H ALA A 13 4.742 5.980 -13.363 1.00 44.10 H new ATOM 0 HA ALA A 13 6.962 4.438 -14.494 1.00 11.51 H new ATOM 0 HB1 ALA A 13 5.195 2.753 -14.883 1.00 44.10 H new ATOM 0 HB2 ALA A 13 5.249 3.272 -13.182 1.00 44.10 H new ATOM 0 HB3 ALA A 13 3.980 3.894 -14.262 1.00 44.10 H new ATOM 164 N LEU A 14 4.702 6.036 -16.241 1.00 12.05 N ATOM 165 CA LEU A 14 4.365 6.505 -17.580 1.00 64.04 C ATOM 166 C LEU A 14 5.396 7.512 -18.079 1.00 42.54 C ATOM 167 O LEU A 14 5.421 7.859 -19.261 1.00 12.31 O ATOM 168 CB LEU A 14 2.973 7.138 -17.586 1.00 32.31 C ATOM 169 CG LEU A 14 1.895 6.381 -18.364 1.00 1.44 C ATOM 170 CD1 LEU A 14 2.258 6.302 -19.838 1.00 74.04 C ATOM 171 CD2 LEU A 14 1.699 4.988 -17.785 1.00 33.21 C ATOM 0 H LEU A 14 4.131 6.439 -15.498 1.00 12.05 H new ATOM 0 HA LEU A 14 4.369 5.646 -18.250 1.00 64.04 H new ATOM 0 HB2 LEU A 14 2.640 7.245 -16.554 1.00 32.31 H new ATOM 0 HB3 LEU A 14 3.054 8.143 -18.001 1.00 32.31 H new ATOM 0 HG LEU A 14 0.956 6.926 -18.271 1.00 1.44 H new ATOM 0 HD11 LEU A 14 1.480 5.760 -20.376 1.00 74.04 H new ATOM 0 HD12 LEU A 14 2.347 7.309 -20.245 1.00 74.04 H new ATOM 0 HD13 LEU A 14 3.208 5.780 -19.951 1.00 74.04 H new ATOM 0 HD21 LEU A 14 0.929 4.464 -18.351 1.00 33.21 H new ATOM 0 HD22 LEU A 14 2.635 4.433 -17.847 1.00 33.21 H new ATOM 0 HD23 LEU A 14 1.393 5.067 -16.742 1.00 33.21 H new ATOM 183 N THR A 15 6.249 7.978 -17.172 1.00 15.53 N ATOM 184 CA THR A 15 7.282 8.945 -17.519 1.00 44.13 C ATOM 185 C THR A 15 8.625 8.258 -17.741 1.00 2.33 C ATOM 186 O THR A 15 9.409 8.668 -18.596 1.00 23.44 O ATOM 187 CB THR A 15 7.441 10.016 -16.424 1.00 10.41 C ATOM 188 OG1 THR A 15 6.216 10.741 -16.266 1.00 60.03 O ATOM 189 CG2 THR A 15 8.566 10.981 -16.769 1.00 32.30 C ATOM 0 H THR A 15 6.244 7.701 -16.190 1.00 15.53 H new ATOM 0 HA THR A 15 6.965 9.427 -18.444 1.00 44.13 H new ATOM 0 HB THR A 15 7.689 9.513 -15.489 1.00 10.41 H new ATOM 0 HG1 THR A 15 5.629 10.260 -15.646 1.00 60.03 H new ATOM 0 HG21 THR A 15 8.659 11.728 -15.981 1.00 32.30 H new ATOM 0 HG22 THR A 15 9.502 10.431 -16.860 1.00 32.30 H new ATOM 0 HG23 THR A 15 8.343 11.476 -17.714 1.00 32.30 H new ATOM 197 N GLY A 16 8.884 7.210 -16.964 1.00 51.23 N ATOM 198 CA GLY A 16 10.133 6.483 -17.092 1.00 62.21 C ATOM 199 C GLY A 16 9.963 5.161 -17.814 1.00 42.04 C ATOM 200 O GLY A 16 10.944 4.484 -18.124 1.00 33.21 O ATOM 0 H GLY A 16 8.251 6.852 -16.249 1.00 51.23 H new ATOM 0 HA2 GLY A 16 10.854 7.098 -17.631 1.00 62.21 H new ATOM 0 HA3 GLY A 16 10.547 6.301 -16.100 1.00 62.21 H new ATOM 204 N PHE A 17 8.715 4.791 -18.083 1.00 3.34 N ATOM 205 CA PHE A 17 8.420 3.540 -18.771 1.00 12.04 C ATOM 206 C PHE A 17 9.555 3.158 -19.715 1.00 63.54 C ATOM 207 O PHE A 17 10.094 2.053 -19.643 1.00 22.52 O ATOM 208 CB PHE A 17 7.110 3.660 -19.552 1.00 13.01 C ATOM 209 CG PHE A 17 7.139 4.724 -20.612 1.00 63.51 C ATOM 210 CD1 PHE A 17 7.354 6.050 -20.275 1.00 54.42 C ATOM 211 CD2 PHE A 17 6.953 4.396 -21.946 1.00 4.44 C ATOM 212 CE1 PHE A 17 7.380 7.031 -21.249 1.00 24.12 C ATOM 213 CE2 PHE A 17 6.980 5.373 -22.924 1.00 34.33 C ATOM 214 CZ PHE A 17 7.194 6.692 -22.575 1.00 25.42 C ATOM 0 H PHE A 17 7.892 5.340 -17.835 1.00 3.34 H new ATOM 0 HA PHE A 17 8.317 2.757 -18.020 1.00 12.04 H new ATOM 0 HB2 PHE A 17 6.885 2.701 -20.018 1.00 13.01 H new ATOM 0 HB3 PHE A 17 6.299 3.874 -18.855 1.00 13.01 H new ATOM 0 HD1 PHE A 17 7.503 6.321 -19.240 1.00 54.42 H new ATOM 0 HD2 PHE A 17 6.785 3.366 -22.224 1.00 4.44 H new ATOM 0 HE1 PHE A 17 7.546 8.062 -20.973 1.00 24.12 H new ATOM 0 HE2 PHE A 17 6.834 5.105 -23.960 1.00 34.33 H new ATOM 0 HZ PHE A 17 7.216 7.457 -23.337 1.00 25.42 H new ATOM 224 N THR A 18 9.914 4.080 -20.603 1.00 63.55 N ATOM 225 CA THR A 18 10.984 3.840 -21.564 1.00 73.12 C ATOM 226 C THR A 18 12.151 4.793 -21.336 1.00 63.03 C ATOM 227 O THR A 18 13.248 4.583 -21.856 1.00 22.22 O ATOM 228 CB THR A 18 10.483 3.996 -23.013 1.00 2.45 C ATOM 229 OG1 THR A 18 9.286 3.234 -23.202 1.00 52.42 O ATOM 230 CG2 THR A 18 11.543 3.540 -24.004 1.00 21.13 C ATOM 0 H THR A 18 9.479 5.000 -20.677 1.00 63.55 H new ATOM 0 HA THR A 18 11.321 2.815 -21.413 1.00 73.12 H new ATOM 0 HB THR A 18 10.273 5.051 -23.190 1.00 2.45 H new ATOM 0 HG1 THR A 18 8.507 3.825 -23.130 1.00 52.42 H new ATOM 0 HG21 THR A 18 11.167 3.659 -25.020 1.00 21.13 H new ATOM 0 HG22 THR A 18 12.443 4.142 -23.877 1.00 21.13 H new ATOM 0 HG23 THR A 18 11.780 2.491 -23.826 1.00 21.13 H new ATOM 238 N LEU A 19 11.910 5.841 -20.556 1.00 71.13 N ATOM 239 CA LEU A 19 12.943 6.827 -20.259 1.00 13.15 C ATOM 240 C LEU A 19 13.841 6.349 -19.123 1.00 22.45 C ATOM 241 O LEU A 19 14.922 6.895 -18.899 1.00 75.11 O ATOM 242 CB LEU A 19 12.305 8.167 -19.889 1.00 54.43 C ATOM 243 CG LEU A 19 11.990 9.105 -21.056 1.00 5.15 C ATOM 244 CD1 LEU A 19 13.247 9.393 -21.862 1.00 41.31 C ATOM 245 CD2 LEU A 19 10.909 8.507 -21.944 1.00 45.43 C ATOM 0 H LEU A 19 11.008 6.030 -20.118 1.00 71.13 H new ATOM 0 HA LEU A 19 13.555 6.956 -21.152 1.00 13.15 H new ATOM 0 HB2 LEU A 19 11.380 7.969 -19.348 1.00 54.43 H new ATOM 0 HB3 LEU A 19 12.972 8.687 -19.201 1.00 54.43 H new ATOM 0 HG LEU A 19 11.619 10.047 -20.651 1.00 5.15 H new ATOM 0 HD11 LEU A 19 13.004 10.062 -22.688 1.00 41.31 H new ATOM 0 HD12 LEU A 19 13.991 9.865 -21.220 1.00 41.31 H new ATOM 0 HD13 LEU A 19 13.648 8.459 -22.257 1.00 41.31 H new ATOM 0 HD21 LEU A 19 10.698 9.188 -22.769 1.00 45.43 H new ATOM 0 HD22 LEU A 19 11.252 7.551 -22.341 1.00 45.43 H new ATOM 0 HD23 LEU A 19 10.002 8.353 -21.359 1.00 45.43 H new ATOM 257 N VAL A 20 13.388 5.323 -18.408 1.00 41.04 N ATOM 258 CA VAL A 20 14.152 4.768 -17.297 1.00 41.25 C ATOM 259 C VAL A 20 15.309 3.912 -17.800 1.00 3.13 C ATOM 260 O VAL A 20 16.471 4.129 -17.453 1.00 34.44 O ATOM 261 CB VAL A 20 13.261 3.917 -16.373 1.00 63.35 C ATOM 262 CG1 VAL A 20 14.110 2.976 -15.532 1.00 71.31 C ATOM 263 CG2 VAL A 20 12.404 4.810 -15.489 1.00 64.21 C ATOM 0 H VAL A 20 12.496 4.860 -18.579 1.00 41.04 H new ATOM 0 HA VAL A 20 14.547 5.612 -16.731 1.00 41.25 H new ATOM 0 HB VAL A 20 12.597 3.313 -16.992 1.00 63.35 H new ATOM 0 HG11 VAL A 20 13.464 2.383 -14.885 1.00 71.31 H new ATOM 0 HG12 VAL A 20 14.675 2.313 -16.187 1.00 71.31 H new ATOM 0 HG13 VAL A 20 14.800 3.557 -14.920 1.00 71.31 H new ATOM 0 HG21 VAL A 20 11.781 4.192 -14.843 1.00 64.21 H new ATOM 0 HG22 VAL A 20 13.048 5.441 -14.877 1.00 64.21 H new ATOM 0 HG23 VAL A 20 11.768 5.438 -16.113 1.00 64.21 H new ATOM 273 N PRO A 21 14.988 2.915 -18.638 1.00 12.43 N ATOM 274 CA PRO A 21 15.987 2.006 -19.207 1.00 41.51 C ATOM 275 C PRO A 21 16.890 2.700 -20.222 1.00 32.22 C ATOM 276 O PRO A 21 17.987 2.226 -20.518 1.00 32.22 O ATOM 277 CB PRO A 21 15.139 0.932 -19.892 1.00 64.41 C ATOM 278 CG PRO A 21 13.849 1.608 -20.202 1.00 74.41 C ATOM 279 CD PRO A 21 13.624 2.599 -19.094 1.00 50.33 C ATOM 0 HA PRO A 21 16.663 1.614 -18.447 1.00 41.51 H new ATOM 0 HB2 PRO A 21 15.621 0.565 -20.798 1.00 64.41 H new ATOM 0 HB3 PRO A 21 14.988 0.071 -19.240 1.00 64.41 H new ATOM 0 HG2 PRO A 21 13.893 2.108 -21.170 1.00 74.41 H new ATOM 0 HG3 PRO A 21 13.033 0.887 -20.252 1.00 74.41 H new ATOM 0 HD2 PRO A 21 13.103 3.488 -19.449 1.00 50.33 H new ATOM 0 HD3 PRO A 21 13.020 2.175 -18.292 1.00 50.33 H new ATOM 287 N VAL A 22 16.422 3.825 -20.752 1.00 55.21 N ATOM 288 CA VAL A 22 17.188 4.585 -21.733 1.00 35.12 C ATOM 289 C VAL A 22 17.888 5.773 -21.083 1.00 22.54 C ATOM 290 O VAL A 22 18.749 6.407 -21.692 1.00 32.13 O ATOM 291 CB VAL A 22 16.288 5.095 -22.874 1.00 42.42 C ATOM 292 CG1 VAL A 22 17.118 5.816 -23.926 1.00 74.44 C ATOM 293 CG2 VAL A 22 15.509 3.945 -23.493 1.00 60.23 C ATOM 0 H VAL A 22 15.516 4.231 -20.519 1.00 55.21 H new ATOM 0 HA VAL A 22 17.936 3.907 -22.145 1.00 35.12 H new ATOM 0 HB VAL A 22 15.573 5.806 -22.460 1.00 42.42 H new ATOM 0 HG11 VAL A 22 16.466 6.170 -24.725 1.00 74.44 H new ATOM 0 HG12 VAL A 22 17.626 6.666 -23.469 1.00 74.44 H new ATOM 0 HG13 VAL A 22 17.858 5.130 -24.339 1.00 74.44 H new ATOM 0 HG21 VAL A 22 14.878 4.324 -24.297 1.00 60.23 H new ATOM 0 HG22 VAL A 22 16.205 3.208 -23.894 1.00 60.23 H new ATOM 0 HG23 VAL A 22 14.884 3.477 -22.732 1.00 60.23 H new ATOM 303 N GLU A 23 17.513 6.067 -19.842 1.00 24.14 N ATOM 304 CA GLU A 23 18.106 7.179 -19.109 1.00 4.42 C ATOM 305 C GLU A 23 19.617 7.004 -18.983 1.00 1.40 C ATOM 306 O GLU A 23 20.354 7.977 -18.815 1.00 74.44 O ATOM 307 CB GLU A 23 17.478 7.296 -17.719 1.00 11.33 C ATOM 308 CG GLU A 23 18.427 7.843 -16.666 1.00 1.14 C ATOM 309 CD GLU A 23 18.839 9.277 -16.939 1.00 71.43 C ATOM 310 OE1 GLU A 23 18.001 10.048 -17.451 1.00 72.11 O ATOM 311 OE2 GLU A 23 20.000 9.627 -16.641 1.00 60.21 O ATOM 0 H GLU A 23 16.802 5.551 -19.324 1.00 24.14 H new ATOM 0 HA GLU A 23 17.909 8.094 -19.667 1.00 4.42 H new ATOM 0 HB2 GLU A 23 16.603 7.943 -17.778 1.00 11.33 H new ATOM 0 HB3 GLU A 23 17.127 6.313 -17.404 1.00 11.33 H new ATOM 0 HG2 GLU A 23 17.950 7.786 -15.688 1.00 1.14 H new ATOM 0 HG3 GLU A 23 19.317 7.215 -16.623 1.00 1.14 H new