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 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 119:sc= 0.248 USER MOD Single : A 15 THR OG1 : rot 112:sc= 1.25 USER MOD Single : A 18 THR OG1 : rot 96:sc= 1.9 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -0.418 6.807 -7.564 1.00 4.24 N ATOM 79 CA SER A 7 -0.255 8.236 -7.803 1.00 55.45 C ATOM 80 C SER A 7 1.222 8.613 -7.862 1.00 13.33 C ATOM 81 O SER A 7 1.747 9.010 -8.902 1.00 61.32 O ATOM 82 CB SER A 7 -0.956 9.042 -6.708 1.00 32.34 C ATOM 83 OG SER A 7 -2.157 9.621 -7.189 1.00 22.33 O ATOM 0 HA SER A 7 -0.710 8.472 -8.765 1.00 55.45 H new ATOM 0 HB2 SER A 7 -1.176 8.394 -5.860 1.00 32.34 H new ATOM 0 HB3 SER A 7 -0.290 9.826 -6.347 1.00 32.34 H new ATOM 0 HG SER A 7 -2.586 10.129 -6.469 1.00 22.33 H new ATOM 89 N PRO A 8 1.909 8.487 -6.717 1.00 2.31 N ATOM 90 CA PRO A 8 3.335 8.809 -6.610 1.00 64.25 C ATOM 91 C PRO A 8 4.212 7.812 -7.361 1.00 30.01 C ATOM 92 O PRO A 8 5.420 8.005 -7.488 1.00 3.54 O ATOM 93 CB PRO A 8 3.605 8.731 -5.106 1.00 2.23 C ATOM 94 CG PRO A 8 2.564 7.804 -4.581 1.00 72.15 C ATOM 95 CD PRO A 8 1.347 8.021 -5.438 1.00 62.43 C ATOM 0 HA PRO A 8 3.568 9.779 -7.049 1.00 64.25 H new ATOM 0 HB2 PRO A 8 4.608 8.356 -4.903 1.00 2.23 H new ATOM 0 HB3 PRO A 8 3.532 9.713 -4.639 1.00 2.23 H new ATOM 0 HG2 PRO A 8 2.900 6.769 -4.635 1.00 72.15 H new ATOM 0 HG3 PRO A 8 2.347 8.014 -3.534 1.00 72.15 H new ATOM 0 HD2 PRO A 8 0.774 7.102 -5.562 1.00 62.43 H new ATOM 0 HD3 PRO A 8 0.675 8.760 -5.002 1.00 62.43 H new ATOM 103 N GLY A 9 3.594 6.744 -7.858 1.00 4.33 N ATOM 104 CA GLY A 9 4.334 5.733 -8.590 1.00 3.11 C ATOM 105 C GLY A 9 3.814 5.542 -10.001 1.00 2.02 C ATOM 106 O GLY A 9 4.483 4.939 -10.841 1.00 22.32 O ATOM 0 H GLY A 9 2.595 6.561 -7.767 1.00 4.33 H new ATOM 0 HA2 GLY A 9 5.386 6.014 -8.629 1.00 3.11 H new ATOM 0 HA3 GLY A 9 4.277 4.786 -8.054 1.00 3.11 H new ATOM 110 N LEU A 10 2.617 6.055 -10.263 1.00 21.03 N ATOM 111 CA LEU A 10 2.006 5.937 -11.582 1.00 70.50 C ATOM 112 C LEU A 10 2.576 6.976 -12.542 1.00 1.14 C ATOM 113 O LEU A 10 2.832 6.683 -13.709 1.00 45.03 O ATOM 114 CB LEU A 10 0.488 6.099 -11.479 1.00 64.22 C ATOM 115 CG LEU A 10 -0.283 6.045 -12.798 1.00 52.53 C ATOM 116 CD1 LEU A 10 -1.001 4.713 -12.943 1.00 61.53 C ATOM 117 CD2 LEU A 10 -1.273 7.198 -12.884 1.00 42.32 C ATOM 0 H LEU A 10 2.050 6.557 -9.579 1.00 21.03 H new ATOM 0 HA LEU A 10 2.234 4.945 -11.973 1.00 70.50 H new ATOM 0 HB2 LEU A 10 0.103 5.318 -10.824 1.00 64.22 H new ATOM 0 HB3 LEU A 10 0.276 7.053 -10.996 1.00 64.22 H new ATOM 0 HG LEU A 10 0.430 6.141 -13.617 1.00 52.53 H new ATOM 0 HD11 LEU A 10 -1.544 4.693 -13.888 1.00 61.53 H new ATOM 0 HD12 LEU A 10 -0.272 3.903 -12.927 1.00 61.53 H new ATOM 0 HD13 LEU A 10 -1.703 4.586 -12.118 1.00 61.53 H new ATOM 0 HD21 LEU A 10 -1.813 7.144 -13.829 1.00 42.32 H new ATOM 0 HD22 LEU A 10 -1.981 7.132 -12.057 1.00 42.32 H new ATOM 0 HD23 LEU A 10 -0.735 8.144 -12.827 1.00 42.32 H new ATOM 129 N SER A 11 2.774 8.191 -12.040 1.00 42.12 N ATOM 130 CA SER A 11 3.313 9.275 -12.853 1.00 51.13 C ATOM 131 C SER A 11 4.824 9.138 -13.009 1.00 64.22 C ATOM 132 O SER A 11 5.420 9.704 -13.926 1.00 65.33 O ATOM 133 CB SER A 11 2.974 10.629 -12.226 1.00 24.45 C ATOM 134 OG SER A 11 2.698 11.598 -13.222 1.00 22.14 O ATOM 0 H SER A 11 2.569 8.449 -11.075 1.00 42.12 H new ATOM 0 HA SER A 11 2.857 9.216 -13.841 1.00 51.13 H new ATOM 0 HB2 SER A 11 2.111 10.523 -11.569 1.00 24.45 H new ATOM 0 HB3 SER A 11 3.806 10.965 -11.608 1.00 24.45 H new ATOM 0 HG SER A 11 2.483 12.454 -12.795 1.00 22.14 H new ATOM 140 N THR A 12 5.440 8.381 -12.106 1.00 11.23 N ATOM 141 CA THR A 12 6.881 8.169 -12.141 1.00 4.35 C ATOM 142 C THR A 12 7.244 7.006 -13.056 1.00 21.40 C ATOM 143 O THR A 12 8.370 6.916 -13.546 1.00 15.42 O ATOM 144 CB THR A 12 7.443 7.895 -10.733 1.00 21.42 C ATOM 145 OG1 THR A 12 7.154 8.997 -9.866 1.00 41.43 O ATOM 146 CG2 THR A 12 8.946 7.664 -10.785 1.00 51.42 C ATOM 0 H THR A 12 4.962 7.904 -11.341 1.00 11.23 H new ATOM 0 HA THR A 12 7.326 9.085 -12.530 1.00 4.35 H new ATOM 0 HB THR A 12 6.966 6.995 -10.345 1.00 21.42 H new ATOM 0 HG1 THR A 12 6.592 8.691 -9.124 1.00 41.43 H new ATOM 0 HG21 THR A 12 9.320 7.473 -9.779 1.00 51.42 H new ATOM 0 HG22 THR A 12 9.160 6.805 -11.421 1.00 51.42 H new ATOM 0 HG23 THR A 12 9.436 8.548 -11.192 1.00 51.42 H new ATOM 154 N ALA A 13 6.283 6.116 -13.283 1.00 64.04 N ATOM 155 CA ALA A 13 6.501 4.959 -14.143 1.00 24.03 C ATOM 156 C ALA A 13 6.107 5.263 -15.584 1.00 11.41 C ATOM 157 O ALA A 13 6.737 4.781 -16.526 1.00 71.01 O ATOM 158 CB ALA A 13 5.722 3.760 -13.622 1.00 1.50 C ATOM 0 H ALA A 13 5.346 6.174 -12.883 1.00 64.04 H new ATOM 0 HA ALA A 13 7.565 4.722 -14.128 1.00 24.03 H new ATOM 0 HB1 ALA A 13 5.894 2.903 -14.274 1.00 1.50 H new ATOM 0 HB2 ALA A 13 6.055 3.520 -12.612 1.00 1.50 H new ATOM 0 HB3 ALA A 13 4.658 3.996 -13.606 1.00 1.50 H new ATOM 164 N LEU A 14 5.061 6.065 -15.749 1.00 52.40 N ATOM 165 CA LEU A 14 4.581 6.434 -17.077 1.00 24.14 C ATOM 166 C LEU A 14 5.494 7.476 -17.716 1.00 23.54 C ATOM 167 O LEU A 14 5.395 7.755 -18.911 1.00 24.21 O ATOM 168 CB LEU A 14 3.153 6.974 -16.993 1.00 13.24 C ATOM 169 CG LEU A 14 2.067 6.103 -17.626 1.00 23.12 C ATOM 170 CD1 LEU A 14 2.341 5.903 -19.108 1.00 72.04 C ATOM 171 CD2 LEU A 14 1.977 4.762 -16.913 1.00 33.43 C ATOM 0 H LEU A 14 4.529 6.472 -14.980 1.00 52.40 H new ATOM 0 HA LEU A 14 4.589 5.540 -17.700 1.00 24.14 H new ATOM 0 HB2 LEU A 14 2.904 7.124 -15.942 1.00 13.24 H new ATOM 0 HB3 LEU A 14 3.128 7.954 -17.469 1.00 13.24 H new ATOM 0 HG LEU A 14 1.110 6.614 -17.520 1.00 23.12 H new ATOM 0 HD11 LEU A 14 1.558 5.281 -19.542 1.00 72.04 H new ATOM 0 HD12 LEU A 14 2.355 6.871 -19.609 1.00 72.04 H new ATOM 0 HD13 LEU A 14 3.306 5.414 -19.237 1.00 72.04 H new ATOM 0 HD21 LEU A 14 1.199 4.155 -17.376 1.00 33.43 H new ATOM 0 HD22 LEU A 14 2.934 4.245 -16.988 1.00 33.43 H new ATOM 0 HD23 LEU A 14 1.733 4.924 -15.863 1.00 33.43 H new ATOM 183 N THR A 15 6.386 8.047 -16.911 1.00 73.24 N ATOM 184 CA THR A 15 7.317 9.056 -17.398 1.00 3.51 C ATOM 185 C THR A 15 8.681 8.446 -17.700 1.00 2.21 C ATOM 186 O THR A 15 9.360 8.854 -18.642 1.00 33.23 O ATOM 187 CB THR A 15 7.493 10.197 -16.378 1.00 14.23 C ATOM 188 OG1 THR A 15 6.236 10.844 -16.146 1.00 4.15 O ATOM 189 CG2 THR A 15 8.509 11.215 -16.873 1.00 71.11 C ATOM 0 H THR A 15 6.482 7.827 -15.920 1.00 73.24 H new ATOM 0 HA THR A 15 6.892 9.461 -18.316 1.00 3.51 H new ATOM 0 HB THR A 15 7.859 9.767 -15.445 1.00 14.23 H new ATOM 0 HG1 THR A 15 5.938 10.662 -15.230 1.00 4.15 H new ATOM 0 HG21 THR A 15 8.616 12.011 -16.136 1.00 71.11 H new ATOM 0 HG22 THR A 15 9.472 10.726 -17.021 1.00 71.11 H new ATOM 0 HG23 THR A 15 8.169 11.639 -17.818 1.00 71.11 H new ATOM 197 N GLY A 16 9.077 7.465 -16.894 1.00 42.23 N ATOM 198 CA GLY A 16 10.359 6.814 -17.093 1.00 12.11 C ATOM 199 C GLY A 16 10.221 5.445 -17.729 1.00 2.01 C ATOM 200 O GLY A 16 11.217 4.816 -18.088 1.00 0.31 O ATOM 0 H GLY A 16 8.533 7.110 -16.107 1.00 42.23 H new ATOM 0 HA2 GLY A 16 10.988 7.442 -17.723 1.00 12.11 H new ATOM 0 HA3 GLY A 16 10.866 6.716 -16.133 1.00 12.11 H new ATOM 204 N PHE A 17 8.984 4.980 -17.868 1.00 11.53 N ATOM 205 CA PHE A 17 8.719 3.675 -18.462 1.00 45.53 C ATOM 206 C PHE A 17 9.796 3.314 -19.481 1.00 62.22 C ATOM 207 O PHE A 17 10.414 2.252 -19.399 1.00 63.21 O ATOM 208 CB PHE A 17 7.344 3.666 -19.132 1.00 72.11 C ATOM 209 CG PHE A 17 7.211 4.667 -20.244 1.00 3.33 C ATOM 210 CD1 PHE A 17 7.361 6.022 -19.995 1.00 13.12 C ATOM 211 CD2 PHE A 17 6.938 4.254 -21.537 1.00 71.25 C ATOM 212 CE1 PHE A 17 7.238 6.946 -21.016 1.00 24.43 C ATOM 213 CE2 PHE A 17 6.815 5.173 -22.563 1.00 30.33 C ATOM 214 CZ PHE A 17 6.966 6.520 -22.301 1.00 45.35 C ATOM 0 H PHE A 17 8.149 5.488 -17.577 1.00 11.53 H new ATOM 0 HA PHE A 17 8.732 2.931 -17.666 1.00 45.53 H new ATOM 0 HB2 PHE A 17 7.148 2.669 -19.526 1.00 72.11 H new ATOM 0 HB3 PHE A 17 6.581 3.867 -18.380 1.00 72.11 H new ATOM 0 HD1 PHE A 17 7.576 6.360 -18.992 1.00 13.12 H new ATOM 0 HD2 PHE A 17 6.820 3.201 -21.747 1.00 71.25 H new ATOM 0 HE1 PHE A 17 7.354 8.000 -20.809 1.00 24.43 H new ATOM 0 HE2 PHE A 17 6.601 4.838 -23.567 1.00 30.33 H new ATOM 0 HZ PHE A 17 6.871 7.240 -23.100 1.00 45.35 H new ATOM 224 N THR A 18 10.016 4.205 -20.443 1.00 74.01 N ATOM 225 CA THR A 18 11.015 3.980 -21.479 1.00 44.44 C ATOM 226 C THR A 18 12.129 5.018 -21.403 1.00 3.31 C ATOM 227 O THR A 18 13.191 4.850 -22.003 1.00 65.44 O ATOM 228 CB THR A 18 10.387 4.021 -22.885 1.00 53.50 C ATOM 229 OG1 THR A 18 9.233 3.175 -22.930 1.00 74.14 O ATOM 230 CG2 THR A 18 11.389 3.578 -23.940 1.00 22.45 C ATOM 0 H THR A 18 9.515 5.090 -20.526 1.00 74.01 H new ATOM 0 HA THR A 18 11.432 2.988 -21.304 1.00 44.44 H new ATOM 0 HB THR A 18 10.093 5.049 -23.097 1.00 53.50 H new ATOM 0 HG1 THR A 18 8.428 3.711 -22.773 1.00 74.14 H new ATOM 0 HG21 THR A 18 10.922 3.616 -24.924 1.00 22.45 H new ATOM 0 HG22 THR A 18 12.253 4.242 -23.923 1.00 22.45 H new ATOM 0 HG23 THR A 18 11.711 2.558 -23.730 1.00 22.45 H new ATOM 238 N LEU A 19 11.881 6.092 -20.661 1.00 22.22 N ATOM 239 CA LEU A 19 12.864 7.158 -20.505 1.00 5.12 C ATOM 240 C LEU A 19 13.885 6.805 -19.428 1.00 31.53 C ATOM 241 O LEU A 19 14.939 7.432 -19.327 1.00 23.15 O ATOM 242 CB LEU A 19 12.168 8.473 -20.152 1.00 11.35 C ATOM 243 CG LEU A 19 11.692 9.319 -21.333 1.00 44.50 C ATOM 244 CD1 LEU A 19 12.853 9.638 -22.263 1.00 10.44 C ATOM 245 CD2 LEU A 19 10.582 8.604 -22.089 1.00 24.20 C ATOM 0 H LEU A 19 11.007 6.247 -20.158 1.00 22.22 H new ATOM 0 HA LEU A 19 13.389 7.275 -21.453 1.00 5.12 H new ATOM 0 HB2 LEU A 19 11.307 8.248 -19.522 1.00 11.35 H new ATOM 0 HB3 LEU A 19 12.853 9.074 -19.553 1.00 11.35 H new ATOM 0 HG LEU A 19 11.294 10.257 -20.946 1.00 44.50 H new ATOM 0 HD11 LEU A 19 12.495 10.241 -23.098 1.00 10.44 H new ATOM 0 HD12 LEU A 19 13.616 10.192 -21.716 1.00 10.44 H new ATOM 0 HD13 LEU A 19 13.281 8.710 -22.643 1.00 10.44 H new ATOM 0 HD21 LEU A 19 10.256 9.221 -22.926 1.00 24.20 H new ATOM 0 HD22 LEU A 19 10.953 7.650 -22.464 1.00 24.20 H new ATOM 0 HD23 LEU A 19 9.741 8.427 -21.419 1.00 24.20 H new ATOM 257 N VAL A 20 13.565 5.794 -18.626 1.00 21.15 N ATOM 258 CA VAL A 20 14.455 5.354 -17.558 1.00 1.12 C ATOM 259 C VAL A 20 15.622 4.546 -18.113 1.00 63.33 C ATOM 260 O VAL A 20 16.791 4.857 -17.882 1.00 71.40 O ATOM 261 CB VAL A 20 13.705 4.503 -16.517 1.00 33.44 C ATOM 262 CG1 VAL A 20 14.682 3.665 -15.707 1.00 25.40 C ATOM 263 CG2 VAL A 20 12.869 5.390 -15.606 1.00 71.52 C ATOM 0 H VAL A 20 12.696 5.264 -18.696 1.00 21.15 H new ATOM 0 HA VAL A 20 14.837 6.253 -17.074 1.00 1.12 H new ATOM 0 HB VAL A 20 13.033 3.826 -17.044 1.00 33.44 H new ATOM 0 HG11 VAL A 20 14.133 3.071 -14.977 1.00 25.40 H new ATOM 0 HG12 VAL A 20 15.233 3.002 -16.374 1.00 25.40 H new ATOM 0 HG13 VAL A 20 15.381 4.321 -15.189 1.00 25.40 H new ATOM 0 HG21 VAL A 20 12.346 4.772 -14.876 1.00 71.52 H new ATOM 0 HG22 VAL A 20 13.520 6.093 -15.086 1.00 71.52 H new ATOM 0 HG23 VAL A 20 12.142 5.941 -16.202 1.00 71.52 H new ATOM 273 N PRO A 21 15.301 3.482 -18.865 1.00 12.30 N ATOM 274 CA PRO A 21 16.309 2.607 -19.471 1.00 10.24 C ATOM 275 C PRO A 21 17.073 3.295 -20.597 1.00 12.43 C ATOM 276 O PRO A 21 18.170 2.875 -20.964 1.00 21.14 O ATOM 277 CB PRO A 21 15.483 1.441 -20.019 1.00 51.34 C ATOM 278 CG PRO A 21 14.127 2.013 -20.250 1.00 51.44 C ATOM 279 CD PRO A 21 13.928 3.053 -19.182 1.00 25.20 C ATOM 0 HA PRO A 21 17.072 2.306 -18.753 1.00 10.24 H new ATOM 0 HB2 PRO A 21 15.911 1.052 -20.943 1.00 51.34 H new ATOM 0 HB3 PRO A 21 15.448 0.613 -19.311 1.00 51.34 H new ATOM 0 HG2 PRO A 21 14.054 2.455 -21.244 1.00 51.44 H new ATOM 0 HG3 PRO A 21 13.362 1.239 -20.189 1.00 51.44 H new ATOM 0 HD2 PRO A 21 13.319 3.884 -19.538 1.00 25.20 H new ATOM 0 HD3 PRO A 21 13.424 2.640 -18.308 1.00 25.20 H new ATOM 287 N VAL A 22 16.486 4.356 -21.142 1.00 11.33 N ATOM 288 CA VAL A 22 17.112 5.104 -22.225 1.00 43.04 C ATOM 289 C VAL A 22 17.770 6.377 -21.706 1.00 1.42 C ATOM 290 O VAL A 22 18.529 7.031 -22.420 1.00 42.04 O ATOM 291 CB VAL A 22 16.089 5.476 -23.315 1.00 64.33 C ATOM 292 CG1 VAL A 22 16.778 6.175 -24.477 1.00 54.44 C ATOM 293 CG2 VAL A 22 15.346 4.237 -23.793 1.00 3.14 C ATOM 0 H VAL A 22 15.577 4.717 -20.851 1.00 11.33 H new ATOM 0 HA VAL A 22 17.874 4.455 -22.658 1.00 43.04 H new ATOM 0 HB VAL A 22 15.362 6.166 -22.886 1.00 64.33 H new ATOM 0 HG11 VAL A 22 16.040 6.430 -25.237 1.00 54.44 H new ATOM 0 HG12 VAL A 22 17.261 7.085 -24.120 1.00 54.44 H new ATOM 0 HG13 VAL A 22 17.528 5.512 -24.908 1.00 54.44 H new ATOM 0 HG21 VAL A 22 14.627 4.518 -24.563 1.00 3.14 H new ATOM 0 HG22 VAL A 22 16.058 3.522 -24.205 1.00 3.14 H new ATOM 0 HG23 VAL A 22 14.820 3.782 -22.954 1.00 3.14 H new ATOM 303 N GLU A 23 17.474 6.723 -20.457 1.00 14.11 N ATOM 304 CA GLU A 23 18.037 7.919 -19.842 1.00 12.31 C ATOM 305 C GLU A 23 19.562 7.882 -19.877 1.00 11.42 C ATOM 306 O GLU A 23 20.221 8.918 -19.786 1.00 12.43 O ATOM 307 CB GLU A 23 17.552 8.053 -18.397 1.00 11.41 C ATOM 308 CG GLU A 23 18.654 8.417 -17.416 1.00 41.13 C ATOM 309 CD GLU A 23 18.125 8.708 -16.025 1.00 71.42 C ATOM 310 OE1 GLU A 23 16.939 9.079 -15.907 1.00 34.44 O ATOM 311 OE2 GLU A 23 18.898 8.563 -15.055 1.00 40.30 O ATOM 0 H GLU A 23 16.848 6.192 -19.852 1.00 14.11 H new ATOM 0 HA GLU A 23 17.699 8.784 -20.413 1.00 12.31 H new ATOM 0 HB2 GLU A 23 16.773 8.814 -18.353 1.00 11.41 H new ATOM 0 HB3 GLU A 23 17.097 7.112 -18.087 1.00 11.41 H new ATOM 0 HG2 GLU A 23 19.373 7.599 -17.363 1.00 41.13 H new ATOM 0 HG3 GLU A 23 19.191 9.290 -17.786 1.00 41.13 H new