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 -12:sc= 0.379 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 103:sc= 1.21 USER MOD Single : A 15 THR OG1 : rot 86:sc= 1.27 USER MOD Single : A 18 THR OG1 : rot 101:sc= 1.86 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -1.083 7.046 -7.623 1.00 2.25 N ATOM 79 CA SER A 7 -0.822 8.343 -8.237 1.00 74.55 C ATOM 80 C SER A 7 0.674 8.556 -8.441 1.00 45.30 C ATOM 81 O SER A 7 1.148 8.797 -9.552 1.00 32.22 O ATOM 82 CB SER A 7 -1.396 9.466 -7.372 1.00 35.10 C ATOM 83 OG SER A 7 -1.901 8.960 -6.148 1.00 65.21 O ATOM 0 HA SER A 7 -1.310 8.360 -9.212 1.00 74.55 H new ATOM 0 HB2 SER A 7 -0.622 10.206 -7.171 1.00 35.10 H new ATOM 0 HB3 SER A 7 -2.192 9.976 -7.914 1.00 35.10 H new ATOM 0 HG SER A 7 -1.958 7.983 -6.197 1.00 65.21 H new ATOM 89 N PRO A 8 1.439 8.467 -7.342 1.00 72.04 N ATOM 90 CA PRO A 8 2.893 8.647 -7.373 1.00 63.33 C ATOM 91 C PRO A 8 3.604 7.498 -8.081 1.00 4.14 C ATOM 92 O PRO A 8 4.819 7.531 -8.272 1.00 42.22 O ATOM 93 CB PRO A 8 3.278 8.682 -5.892 1.00 52.51 C ATOM 94 CG PRO A 8 2.199 7.922 -5.202 1.00 75.11 C ATOM 95 CD PRO A 8 0.942 8.183 -5.986 1.00 11.14 C ATOM 0 HA PRO A 8 3.181 9.542 -7.924 1.00 63.33 H new ATOM 0 HB2 PRO A 8 4.253 8.224 -5.726 1.00 52.51 H new ATOM 0 HB3 PRO A 8 3.339 9.706 -5.523 1.00 52.51 H new ATOM 0 HG2 PRO A 8 2.428 6.857 -5.175 1.00 75.11 H new ATOM 0 HG3 PRO A 8 2.090 8.251 -4.169 1.00 75.11 H new ATOM 0 HD2 PRO A 8 0.275 7.321 -5.975 1.00 11.14 H new ATOM 0 HD3 PRO A 8 0.382 9.025 -5.579 1.00 11.14 H new ATOM 103 N GLY A 9 2.839 6.482 -8.467 1.00 54.23 N ATOM 104 CA GLY A 9 3.413 5.338 -9.150 1.00 25.44 C ATOM 105 C GLY A 9 2.985 5.253 -10.601 1.00 71.50 C ATOM 106 O GLY A 9 3.692 4.683 -11.433 1.00 25.52 O ATOM 0 H GLY A 9 1.831 6.431 -8.319 1.00 54.23 H new ATOM 0 HA2 GLY A 9 4.500 5.396 -9.098 1.00 25.44 H new ATOM 0 HA3 GLY A 9 3.118 4.425 -8.633 1.00 25.44 H new ATOM 110 N LEU A 10 1.823 5.819 -10.907 1.00 71.32 N ATOM 111 CA LEU A 10 1.299 5.803 -12.269 1.00 4.22 C ATOM 112 C LEU A 10 1.995 6.851 -13.132 1.00 1.14 C ATOM 113 O LEU A 10 2.320 6.598 -14.292 1.00 5.15 O ATOM 114 CB LEU A 10 -0.210 6.054 -12.259 1.00 5.21 C ATOM 115 CG LEU A 10 -0.871 6.220 -13.627 1.00 52.34 C ATOM 116 CD1 LEU A 10 -2.179 5.446 -13.686 1.00 23.34 C ATOM 117 CD2 LEU A 10 -1.108 7.693 -13.930 1.00 65.34 C ATOM 0 H LEU A 10 1.225 6.295 -10.231 1.00 71.32 H new ATOM 0 HA LEU A 10 1.494 4.819 -12.696 1.00 4.22 H new ATOM 0 HB2 LEU A 10 -0.693 5.224 -11.743 1.00 5.21 H new ATOM 0 HB3 LEU A 10 -0.405 6.952 -11.672 1.00 5.21 H new ATOM 0 HG LEU A 10 -0.199 5.817 -14.384 1.00 52.34 H new ATOM 0 HD11 LEU A 10 -2.635 5.576 -14.667 1.00 23.34 H new ATOM 0 HD12 LEU A 10 -1.983 4.388 -13.514 1.00 23.34 H new ATOM 0 HD13 LEU A 10 -2.857 5.819 -12.918 1.00 23.34 H new ATOM 0 HD21 LEU A 10 -1.579 7.792 -14.908 1.00 65.34 H new ATOM 0 HD22 LEU A 10 -1.760 8.121 -13.168 1.00 65.34 H new ATOM 0 HD23 LEU A 10 -0.155 8.222 -13.931 1.00 65.34 H new ATOM 129 N SER A 11 2.222 8.028 -12.557 1.00 21.24 N ATOM 130 CA SER A 11 2.878 9.115 -13.274 1.00 1.15 C ATOM 131 C SER A 11 4.389 8.907 -13.312 1.00 70.52 C ATOM 132 O SER A 11 5.088 9.489 -14.142 1.00 53.14 O ATOM 133 CB SER A 11 2.554 10.457 -12.615 1.00 12.31 C ATOM 134 OG SER A 11 2.777 11.532 -13.511 1.00 51.20 O ATOM 0 H SER A 11 1.961 8.253 -11.597 1.00 21.24 H new ATOM 0 HA SER A 11 2.503 9.120 -14.298 1.00 1.15 H new ATOM 0 HB2 SER A 11 1.515 10.463 -12.286 1.00 12.31 H new ATOM 0 HB3 SER A 11 3.170 10.587 -11.725 1.00 12.31 H new ATOM 0 HG SER A 11 2.561 12.378 -13.067 1.00 51.20 H new ATOM 140 N THR A 12 4.888 8.070 -12.407 1.00 1.51 N ATOM 141 CA THR A 12 6.315 7.785 -12.335 1.00 64.23 C ATOM 142 C THR A 12 6.695 6.644 -13.272 1.00 65.11 C ATOM 143 O THR A 12 7.853 6.514 -13.669 1.00 71.41 O ATOM 144 CB THR A 12 6.744 7.421 -10.901 1.00 62.12 C ATOM 145 OG1 THR A 12 6.473 8.514 -10.017 1.00 33.44 O ATOM 146 CG2 THR A 12 8.225 7.076 -10.850 1.00 50.32 C ATOM 0 H THR A 12 4.324 7.578 -11.714 1.00 1.51 H new ATOM 0 HA THR A 12 6.835 8.693 -12.642 1.00 64.23 H new ATOM 0 HB THR A 12 6.173 6.548 -10.585 1.00 62.12 H new ATOM 0 HG1 THR A 12 5.664 8.322 -9.498 1.00 33.44 H new ATOM 0 HG21 THR A 12 8.505 6.822 -9.827 1.00 50.32 H new ATOM 0 HG22 THR A 12 8.423 6.225 -11.502 1.00 50.32 H new ATOM 0 HG23 THR A 12 8.810 7.933 -11.184 1.00 50.32 H new ATOM 154 N ALA A 13 5.713 5.820 -13.622 1.00 63.14 N ATOM 155 CA ALA A 13 5.945 4.691 -14.515 1.00 51.32 C ATOM 156 C ALA A 13 5.683 5.077 -15.967 1.00 42.11 C ATOM 157 O ALA A 13 6.364 4.604 -16.878 1.00 40.43 O ATOM 158 CB ALA A 13 5.070 3.513 -14.114 1.00 71.13 C ATOM 0 H ALA A 13 4.749 5.913 -13.301 1.00 63.14 H new ATOM 0 HA ALA A 13 6.991 4.399 -14.427 1.00 51.32 H new ATOM 0 HB1 ALA A 13 5.253 2.677 -14.789 1.00 71.13 H new ATOM 0 HB2 ALA A 13 5.308 3.214 -13.093 1.00 71.13 H new ATOM 0 HB3 ALA A 13 4.021 3.803 -14.172 1.00 71.13 H new ATOM 164 N LEU A 14 4.693 5.938 -16.176 1.00 70.43 N ATOM 165 CA LEU A 14 4.341 6.387 -17.519 1.00 35.23 C ATOM 166 C LEU A 14 5.348 7.410 -18.033 1.00 24.23 C ATOM 167 O LEU A 14 5.359 7.747 -19.217 1.00 40.02 O ATOM 168 CB LEU A 14 2.936 6.992 -17.523 1.00 35.40 C ATOM 169 CG LEU A 14 1.868 6.203 -18.282 1.00 34.14 C ATOM 170 CD1 LEU A 14 2.218 6.115 -19.759 1.00 33.01 C ATOM 171 CD2 LEU A 14 1.708 4.812 -17.686 1.00 30.23 C ATOM 0 H LEU A 14 4.120 6.339 -15.433 1.00 70.43 H new ATOM 0 HA LEU A 14 4.360 5.522 -18.181 1.00 35.23 H new ATOM 0 HB2 LEU A 14 2.609 7.107 -16.490 1.00 35.40 H new ATOM 0 HB3 LEU A 14 2.994 7.992 -17.952 1.00 35.40 H new ATOM 0 HG LEU A 14 0.918 6.729 -18.186 1.00 34.14 H new ATOM 0 HD11 LEU A 14 1.447 5.550 -20.283 1.00 33.01 H new ATOM 0 HD12 LEU A 14 2.280 7.119 -20.179 1.00 33.01 H new ATOM 0 HD13 LEU A 14 3.178 5.613 -19.876 1.00 33.01 H new ATOM 0 HD21 LEU A 14 0.944 4.265 -18.239 1.00 30.23 H new ATOM 0 HD22 LEU A 14 2.656 4.277 -17.751 1.00 30.23 H new ATOM 0 HD23 LEU A 14 1.410 4.896 -16.641 1.00 30.23 H new ATOM 183 N THR A 15 6.197 7.900 -17.134 1.00 62.14 N ATOM 184 CA THR A 15 7.210 8.883 -17.497 1.00 10.34 C ATOM 185 C THR A 15 8.564 8.221 -17.721 1.00 24.32 C ATOM 186 O THR A 15 9.334 8.637 -18.585 1.00 63.34 O ATOM 187 CB THR A 15 7.355 9.967 -16.411 1.00 74.42 C ATOM 188 OG1 THR A 15 6.116 10.667 -16.250 1.00 1.10 O ATOM 189 CG2 THR A 15 8.457 10.951 -16.773 1.00 15.13 C ATOM 0 H THR A 15 6.203 7.632 -16.150 1.00 62.14 H new ATOM 0 HA THR A 15 6.879 9.350 -18.425 1.00 10.34 H new ATOM 0 HB THR A 15 7.620 9.479 -15.473 1.00 74.42 H new ATOM 0 HG1 THR A 15 5.545 10.180 -15.620 1.00 1.10 H new ATOM 0 HG21 THR A 15 8.541 11.707 -15.992 1.00 15.13 H new ATOM 0 HG22 THR A 15 9.404 10.419 -16.866 1.00 15.13 H new ATOM 0 HG23 THR A 15 8.217 11.433 -17.721 1.00 15.13 H new ATOM 197 N GLY A 16 8.849 7.186 -16.936 1.00 61.31 N ATOM 198 CA GLY A 16 10.111 6.482 -17.066 1.00 25.33 C ATOM 199 C GLY A 16 9.963 5.150 -17.775 1.00 53.40 C ATOM 200 O GLY A 16 10.954 4.490 -18.087 1.00 3.45 O ATOM 0 H GLY A 16 8.228 6.823 -16.213 1.00 61.31 H new ATOM 0 HA2 GLY A 16 10.816 7.106 -17.615 1.00 25.33 H new ATOM 0 HA3 GLY A 16 10.535 6.317 -16.075 1.00 25.33 H new ATOM 204 N PHE A 17 8.720 4.753 -18.030 1.00 4.11 N ATOM 205 CA PHE A 17 8.445 3.490 -18.705 1.00 10.04 C ATOM 206 C PHE A 17 9.582 3.121 -19.653 1.00 73.03 C ATOM 207 O PHE A 17 10.143 2.028 -19.573 1.00 64.12 O ATOM 208 CB PHE A 17 7.128 3.577 -19.478 1.00 51.44 C ATOM 209 CG PHE A 17 7.130 4.631 -20.549 1.00 1.45 C ATOM 210 CD1 PHE A 17 7.321 5.965 -20.225 1.00 44.13 C ATOM 211 CD2 PHE A 17 6.942 4.288 -21.878 1.00 15.54 C ATOM 212 CE1 PHE A 17 7.323 6.937 -21.208 1.00 21.10 C ATOM 213 CE2 PHE A 17 6.943 5.256 -22.865 1.00 34.12 C ATOM 214 CZ PHE A 17 7.135 6.582 -22.529 1.00 73.25 C ATOM 0 H PHE A 17 7.888 5.287 -17.779 1.00 4.11 H new ATOM 0 HA PHE A 17 8.362 2.712 -17.946 1.00 10.04 H new ATOM 0 HB2 PHE A 17 6.918 2.609 -19.933 1.00 51.44 H new ATOM 0 HB3 PHE A 17 6.318 3.783 -18.778 1.00 51.44 H new ATOM 0 HD1 PHE A 17 7.470 6.248 -19.193 1.00 44.13 H new ATOM 0 HD2 PHE A 17 6.793 3.252 -22.146 1.00 15.54 H new ATOM 0 HE1 PHE A 17 7.472 7.973 -20.943 1.00 21.10 H new ATOM 0 HE2 PHE A 17 6.794 4.976 -23.897 1.00 34.12 H new ATOM 0 HZ PHE A 17 7.138 7.340 -23.298 1.00 73.25 H new ATOM 224 N THR A 18 9.916 4.041 -20.553 1.00 60.10 N ATOM 225 CA THR A 18 10.984 3.813 -21.519 1.00 14.14 C ATOM 226 C THR A 18 12.135 4.789 -21.306 1.00 12.51 C ATOM 227 O THR A 18 13.231 4.597 -21.833 1.00 24.43 O ATOM 228 CB THR A 18 10.471 3.948 -22.965 1.00 3.41 C ATOM 229 OG1 THR A 18 9.288 3.162 -23.141 1.00 14.10 O ATOM 230 CG2 THR A 18 11.534 3.504 -23.959 1.00 54.41 C ATOM 0 H THR A 18 9.462 4.951 -20.633 1.00 60.10 H new ATOM 0 HA THR A 18 11.341 2.795 -21.362 1.00 14.14 H new ATOM 0 HB THR A 18 10.239 4.997 -23.149 1.00 3.41 H new ATOM 0 HG1 THR A 18 8.500 3.743 -23.100 1.00 14.10 H new ATOM 0 HG21 THR A 18 11.149 3.608 -24.974 1.00 54.41 H new ATOM 0 HG22 THR A 18 12.423 4.124 -23.842 1.00 54.41 H new ATOM 0 HG23 THR A 18 11.792 2.461 -23.774 1.00 54.41 H new ATOM 238 N LEU A 19 11.880 5.838 -20.531 1.00 33.32 N ATOM 239 CA LEU A 19 12.896 6.845 -20.247 1.00 41.14 C ATOM 240 C LEU A 19 13.813 6.391 -19.116 1.00 73.52 C ATOM 241 O LEU A 19 14.883 6.960 -18.903 1.00 42.15 O ATOM 242 CB LEU A 19 12.236 8.175 -19.881 1.00 14.23 C ATOM 243 CG LEU A 19 11.898 9.102 -21.049 1.00 64.24 C ATOM 244 CD1 LEU A 19 13.144 9.404 -21.868 1.00 20.31 C ATOM 245 CD2 LEU A 19 10.819 8.484 -21.926 1.00 31.41 C ATOM 0 H LEU A 19 10.978 6.013 -20.088 1.00 33.32 H new ATOM 0 HA LEU A 19 13.498 6.980 -21.145 1.00 41.14 H new ATOM 0 HB2 LEU A 19 11.317 7.963 -19.334 1.00 14.23 H new ATOM 0 HB3 LEU A 19 12.897 8.710 -19.199 1.00 14.23 H new ATOM 0 HG LEU A 19 11.517 10.040 -20.645 1.00 64.24 H new ATOM 0 HD11 LEU A 19 12.884 10.065 -22.695 1.00 20.31 H new ATOM 0 HD12 LEU A 19 13.887 9.889 -21.235 1.00 20.31 H new ATOM 0 HD13 LEU A 19 13.555 8.474 -22.262 1.00 20.31 H new ATOM 0 HD21 LEU A 19 10.591 9.158 -22.752 1.00 31.41 H new ATOM 0 HD22 LEU A 19 11.173 7.532 -22.321 1.00 31.41 H new ATOM 0 HD23 LEU A 19 9.919 8.319 -21.334 1.00 31.41 H new ATOM 257 N VAL A 20 13.386 5.359 -18.394 1.00 3.21 N ATOM 258 CA VAL A 20 14.170 4.825 -17.286 1.00 40.44 C ATOM 259 C VAL A 20 15.345 3.997 -17.794 1.00 31.24 C ATOM 260 O VAL A 20 16.502 4.241 -17.453 1.00 3.43 O ATOM 261 CB VAL A 20 13.306 3.954 -16.356 1.00 14.44 C ATOM 262 CG1 VAL A 20 14.183 3.055 -15.498 1.00 60.04 C ATOM 263 CG2 VAL A 20 12.413 4.827 -15.487 1.00 1.54 C ATOM 0 H VAL A 20 12.502 4.877 -18.556 1.00 3.21 H new ATOM 0 HA VAL A 20 14.547 5.679 -16.724 1.00 40.44 H new ATOM 0 HB VAL A 20 12.668 3.319 -16.971 1.00 14.44 H new ATOM 0 HG11 VAL A 20 13.554 2.447 -14.847 1.00 60.04 H new ATOM 0 HG12 VAL A 20 14.776 2.404 -16.141 1.00 60.04 H new ATOM 0 HG13 VAL A 20 14.848 3.668 -14.890 1.00 60.04 H new ATOM 0 HG21 VAL A 20 11.809 4.195 -14.836 1.00 1.54 H new ATOM 0 HG22 VAL A 20 13.031 5.488 -14.880 1.00 1.54 H new ATOM 0 HG23 VAL A 20 11.758 5.424 -16.122 1.00 1.54 H new ATOM 273 N PRO A 21 15.043 2.992 -18.629 1.00 20.30 N ATOM 274 CA PRO A 21 16.061 2.106 -19.203 1.00 11.34 C ATOM 275 C PRO A 21 16.942 2.820 -20.223 1.00 35.14 C ATOM 276 O PRO A 21 18.054 2.379 -20.514 1.00 14.21 O ATOM 277 CB PRO A 21 15.236 1.011 -19.882 1.00 72.40 C ATOM 278 CG PRO A 21 13.928 1.655 -20.186 1.00 55.11 C ATOM 279 CD PRO A 21 13.685 2.642 -19.078 1.00 51.52 C ATOM 0 HA PRO A 21 16.750 1.732 -18.446 1.00 11.34 H new ATOM 0 HB2 PRO A 21 15.722 0.655 -20.790 1.00 72.40 H new ATOM 0 HB3 PRO A 21 15.110 0.148 -19.228 1.00 72.40 H new ATOM 0 HG2 PRO A 21 13.955 2.154 -21.155 1.00 55.11 H new ATOM 0 HG3 PRO A 21 13.129 0.914 -20.231 1.00 55.11 H new ATOM 0 HD2 PRO A 21 13.141 3.518 -19.432 1.00 51.52 H new ATOM 0 HD3 PRO A 21 13.096 2.205 -18.272 1.00 51.52 H new ATOM 287 N VAL A 22 16.437 3.925 -20.763 1.00 25.03 N ATOM 288 CA VAL A 22 17.179 4.701 -21.749 1.00 63.34 C ATOM 289 C VAL A 22 17.853 5.907 -21.106 1.00 44.31 C ATOM 290 O VAL A 22 18.695 6.561 -21.721 1.00 24.21 O ATOM 291 CB VAL A 22 16.262 5.185 -22.888 1.00 13.44 C ATOM 292 CG1 VAL A 22 17.069 5.914 -23.951 1.00 60.21 C ATOM 293 CG2 VAL A 22 15.500 4.015 -23.492 1.00 45.55 C ATOM 0 H VAL A 22 15.517 4.302 -20.534 1.00 25.03 H new ATOM 0 HA VAL A 22 17.941 4.041 -22.162 1.00 63.34 H new ATOM 0 HB VAL A 22 15.537 5.886 -22.474 1.00 13.44 H new ATOM 0 HG11 VAL A 22 16.404 6.248 -24.747 1.00 60.21 H new ATOM 0 HG12 VAL A 22 17.563 6.777 -23.505 1.00 60.21 H new ATOM 0 HG13 VAL A 22 17.819 5.240 -24.364 1.00 60.21 H new ATOM 0 HG21 VAL A 22 14.857 4.375 -24.295 1.00 45.55 H new ATOM 0 HG22 VAL A 22 16.207 3.288 -23.892 1.00 45.55 H new ATOM 0 HG23 VAL A 22 14.889 3.542 -22.723 1.00 45.55 H new ATOM 303 N GLU A 23 17.477 6.196 -19.864 1.00 50.43 N ATOM 304 CA GLU A 23 18.046 7.325 -19.138 1.00 13.53 C ATOM 305 C GLU A 23 19.563 7.196 -19.032 1.00 54.34 C ATOM 306 O GLU A 23 20.267 8.183 -18.815 1.00 73.33 O ATOM 307 CB GLU A 23 17.433 7.421 -17.739 1.00 12.40 C ATOM 308 CG GLU A 23 18.454 7.676 -16.643 1.00 70.20 C ATOM 309 CD GLU A 23 17.811 7.919 -15.291 1.00 51.15 C ATOM 310 OE1 GLU A 23 17.579 6.934 -14.560 1.00 35.21 O ATOM 311 OE2 GLU A 23 17.540 9.094 -14.965 1.00 60.54 O ATOM 0 H GLU A 23 16.782 5.664 -19.340 1.00 50.43 H new ATOM 0 HA GLU A 23 17.814 8.234 -19.693 1.00 13.53 H new ATOM 0 HB2 GLU A 23 16.694 8.223 -17.729 1.00 12.40 H new ATOM 0 HB3 GLU A 23 16.901 6.495 -17.520 1.00 12.40 H new ATOM 0 HG2 GLU A 23 19.127 6.821 -16.573 1.00 70.20 H new ATOM 0 HG3 GLU A 23 19.062 8.539 -16.912 1.00 70.20 H new