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 7:sc= 0.502 USER MOD Single : A 11 SER OG : rot 82:sc= 1.12 USER MOD Single : A 12 THR OG1 : rot 99:sc= 1.27 USER MOD Single : A 15 THR OG1 : rot 106:sc= 1.18 USER MOD Single : A 18 THR OG1 : rot 98:sc= 1.97 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -0.693 6.706 -7.504 1.00 33.22 N ATOM 79 CA SER A 7 -0.429 8.037 -8.038 1.00 72.55 C ATOM 80 C SER A 7 1.062 8.234 -8.293 1.00 22.33 C ATOM 81 O SER A 7 1.496 8.510 -9.411 1.00 41.51 O ATOM 82 CB SER A 7 -0.939 9.108 -7.073 1.00 35.22 C ATOM 83 OG SER A 7 -1.443 8.524 -5.883 1.00 45.34 O ATOM 0 HA SER A 7 -0.958 8.132 -8.986 1.00 72.55 H new ATOM 0 HB2 SER A 7 -0.131 9.797 -6.829 1.00 35.22 H new ATOM 0 HB3 SER A 7 -1.722 9.693 -7.555 1.00 35.22 H new ATOM 0 HG SER A 7 -1.261 7.561 -5.889 1.00 45.34 H new ATOM 89 N PRO A 8 1.867 8.088 -7.230 1.00 0.04 N ATOM 90 CA PRO A 8 3.322 8.245 -7.311 1.00 63.01 C ATOM 91 C PRO A 8 3.985 7.114 -8.091 1.00 15.05 C ATOM 92 O PRO A 8 5.184 7.153 -8.362 1.00 12.22 O ATOM 93 CB PRO A 8 3.765 8.215 -5.846 1.00 12.30 C ATOM 94 CG PRO A 8 2.700 7.446 -5.144 1.00 73.41 C ATOM 95 CD PRO A 8 1.418 7.758 -5.866 1.00 45.43 C ATOM 0 HA PRO A 8 3.604 9.157 -7.837 1.00 63.01 H new ATOM 0 HB2 PRO A 8 4.738 7.735 -5.736 1.00 12.30 H new ATOM 0 HB3 PRO A 8 3.859 9.222 -5.440 1.00 12.30 H new ATOM 0 HG2 PRO A 8 2.911 6.377 -5.168 1.00 73.41 H new ATOM 0 HG3 PRO A 8 2.637 7.735 -4.095 1.00 73.41 H new ATOM 0 HD2 PRO A 8 0.737 6.907 -5.862 1.00 45.43 H new ATOM 0 HD3 PRO A 8 0.889 8.592 -5.404 1.00 45.43 H new ATOM 103 N GLY A 9 3.194 6.106 -8.449 1.00 5.32 N ATOM 104 CA GLY A 9 3.722 4.979 -9.194 1.00 65.42 C ATOM 105 C GLY A 9 3.278 4.982 -10.643 1.00 50.24 C ATOM 106 O GLY A 9 3.971 4.454 -11.514 1.00 55.14 O ATOM 0 H GLY A 9 2.198 6.051 -8.236 1.00 5.32 H new ATOM 0 HA2 GLY A 9 4.811 4.997 -9.151 1.00 65.42 H new ATOM 0 HA3 GLY A 9 3.400 4.052 -8.721 1.00 65.42 H new ATOM 110 N LEU A 10 2.119 5.577 -10.903 1.00 41.24 N ATOM 111 CA LEU A 10 1.581 5.646 -12.258 1.00 4.12 C ATOM 112 C LEU A 10 2.270 6.744 -13.062 1.00 64.21 C ATOM 113 O LEU A 10 2.566 6.569 -14.244 1.00 61.41 O ATOM 114 CB LEU A 10 0.073 5.898 -12.217 1.00 2.43 C ATOM 115 CG LEU A 10 -0.607 6.124 -13.568 1.00 23.24 C ATOM 116 CD1 LEU A 10 -1.701 5.092 -13.793 1.00 50.11 C ATOM 117 CD2 LEU A 10 -1.175 7.533 -13.650 1.00 44.13 C ATOM 0 H LEU A 10 1.534 6.019 -10.194 1.00 41.24 H new ATOM 0 HA LEU A 10 1.770 4.690 -12.747 1.00 4.12 H new ATOM 0 HB2 LEU A 10 -0.404 5.047 -11.731 1.00 2.43 H new ATOM 0 HB3 LEU A 10 -0.113 6.769 -11.589 1.00 2.43 H new ATOM 0 HG LEU A 10 0.140 6.009 -14.353 1.00 23.24 H new ATOM 0 HD11 LEU A 10 -2.174 5.268 -14.759 1.00 50.11 H new ATOM 0 HD12 LEU A 10 -1.267 4.092 -13.778 1.00 50.11 H new ATOM 0 HD13 LEU A 10 -2.447 5.175 -13.003 1.00 50.11 H new ATOM 0 HD21 LEU A 10 -1.655 7.676 -14.618 1.00 44.13 H new ATOM 0 HD22 LEU A 10 -1.908 7.676 -12.857 1.00 44.13 H new ATOM 0 HD23 LEU A 10 -0.369 8.258 -13.534 1.00 44.13 H new ATOM 129 N SER A 11 2.525 7.875 -12.412 1.00 41.14 N ATOM 130 CA SER A 11 3.178 9.002 -13.067 1.00 43.35 C ATOM 131 C SER A 11 4.686 8.785 -13.147 1.00 63.12 C ATOM 132 O SER A 11 5.376 9.417 -13.948 1.00 52.22 O ATOM 133 CB SER A 11 2.878 10.300 -12.316 1.00 12.44 C ATOM 134 OG SER A 11 1.729 10.162 -11.497 1.00 63.52 O ATOM 0 H SER A 11 2.289 8.035 -11.433 1.00 41.14 H new ATOM 0 HA SER A 11 2.785 9.078 -14.081 1.00 43.35 H new ATOM 0 HB2 SER A 11 3.735 10.575 -11.702 1.00 12.44 H new ATOM 0 HB3 SER A 11 2.725 11.110 -13.030 1.00 12.44 H new ATOM 0 HG SER A 11 1.978 9.726 -10.655 1.00 63.52 H new ATOM 140 N THR A 12 5.193 7.885 -12.310 1.00 43.12 N ATOM 141 CA THR A 12 6.619 7.584 -12.284 1.00 30.23 C ATOM 142 C THR A 12 6.974 6.514 -13.310 1.00 30.33 C ATOM 143 O THR A 12 8.119 6.417 -13.749 1.00 4.31 O ATOM 144 CB THR A 12 7.067 7.110 -10.888 1.00 62.23 C ATOM 145 OG1 THR A 12 6.943 8.179 -9.944 1.00 42.33 O ATOM 146 CG2 THR A 12 8.507 6.619 -10.920 1.00 73.00 C ATOM 0 H THR A 12 4.637 7.352 -11.641 1.00 43.12 H new ATOM 0 HA THR A 12 7.142 8.508 -12.531 1.00 30.23 H new ATOM 0 HB THR A 12 6.424 6.283 -10.586 1.00 62.23 H new ATOM 0 HG1 THR A 12 6.110 8.074 -9.438 1.00 42.33 H new ATOM 0 HG21 THR A 12 8.801 6.290 -9.924 1.00 73.00 H new ATOM 0 HG22 THR A 12 8.592 5.786 -11.618 1.00 73.00 H new ATOM 0 HG23 THR A 12 9.161 7.430 -11.242 1.00 73.00 H new ATOM 154 N ALA A 13 5.984 5.712 -13.688 1.00 70.21 N ATOM 155 CA ALA A 13 6.192 4.650 -14.665 1.00 51.20 C ATOM 156 C ALA A 13 5.903 5.141 -16.079 1.00 51.34 C ATOM 157 O ALA A 13 6.564 4.735 -17.036 1.00 42.20 O ATOM 158 CB ALA A 13 5.319 3.449 -14.333 1.00 22.13 C ATOM 0 H ALA A 13 5.030 5.777 -13.333 1.00 70.21 H new ATOM 0 HA ALA A 13 7.238 4.348 -14.620 1.00 51.20 H new ATOM 0 HB1 ALA A 13 5.485 2.664 -15.071 1.00 22.13 H new ATOM 0 HB2 ALA A 13 5.576 3.076 -13.342 1.00 22.13 H new ATOM 0 HB3 ALA A 13 4.270 3.746 -14.348 1.00 22.13 H new ATOM 164 N LEU A 14 4.911 6.016 -16.206 1.00 4.33 N ATOM 165 CA LEU A 14 4.534 6.563 -17.505 1.00 30.14 C ATOM 166 C LEU A 14 5.536 7.618 -17.963 1.00 73.33 C ATOM 167 O LEU A 14 5.522 8.042 -19.119 1.00 64.25 O ATOM 168 CB LEU A 14 3.132 7.170 -17.436 1.00 53.34 C ATOM 169 CG LEU A 14 2.037 6.419 -18.195 1.00 43.25 C ATOM 170 CD1 LEU A 14 2.375 6.337 -19.676 1.00 71.20 C ATOM 171 CD2 LEU A 14 1.843 5.027 -17.612 1.00 43.05 C ATOM 0 H LEU A 14 4.353 6.362 -15.425 1.00 4.33 H new ATOM 0 HA LEU A 14 4.536 5.749 -18.230 1.00 30.14 H new ATOM 0 HB2 LEU A 14 2.839 7.238 -16.388 1.00 53.34 H new ATOM 0 HB3 LEU A 14 3.180 8.189 -17.821 1.00 53.34 H new ATOM 0 HG LEU A 14 1.103 6.970 -18.087 1.00 43.25 H new ATOM 0 HD11 LEU A 14 1.585 5.799 -20.200 1.00 71.20 H new ATOM 0 HD12 LEU A 14 2.463 7.343 -20.085 1.00 71.20 H new ATOM 0 HD13 LEU A 14 3.320 5.809 -19.805 1.00 71.20 H new ATOM 0 HD21 LEU A 14 1.060 4.507 -18.164 1.00 43.05 H new ATOM 0 HD22 LEU A 14 2.775 4.467 -17.690 1.00 43.05 H new ATOM 0 HD23 LEU A 14 1.555 5.108 -16.564 1.00 43.05 H new ATOM 183 N THR A 15 6.406 8.037 -17.050 1.00 22.20 N ATOM 184 CA THR A 15 7.416 9.041 -17.360 1.00 71.25 C ATOM 185 C THR A 15 8.761 8.392 -17.665 1.00 62.13 C ATOM 186 O THR A 15 9.512 8.867 -18.516 1.00 71.13 O ATOM 187 CB THR A 15 7.591 10.039 -16.200 1.00 63.32 C ATOM 188 OG1 THR A 15 6.361 10.729 -15.958 1.00 14.33 O ATOM 189 CG2 THR A 15 8.690 11.044 -16.512 1.00 73.22 C ATOM 0 H THR A 15 6.431 7.696 -16.089 1.00 22.20 H new ATOM 0 HA THR A 15 7.067 9.578 -18.242 1.00 71.25 H new ATOM 0 HB THR A 15 7.875 9.480 -15.308 1.00 63.32 H new ATOM 0 HG1 THR A 15 5.948 10.384 -15.139 1.00 14.33 H new ATOM 0 HG21 THR A 15 8.795 11.738 -15.678 1.00 73.22 H new ATOM 0 HG22 THR A 15 9.632 10.517 -16.667 1.00 73.22 H new ATOM 0 HG23 THR A 15 8.431 11.597 -17.415 1.00 73.22 H new ATOM 197 N GLY A 16 9.060 7.302 -16.965 1.00 32.04 N ATOM 198 CA GLY A 16 10.315 6.605 -17.176 1.00 1.12 C ATOM 199 C GLY A 16 10.142 5.329 -17.975 1.00 24.42 C ATOM 200 O GLY A 16 11.123 4.689 -18.357 1.00 53.41 O ATOM 0 H GLY A 16 8.455 6.889 -16.255 1.00 32.04 H new ATOM 0 HA2 GLY A 16 11.010 7.264 -17.696 1.00 1.12 H new ATOM 0 HA3 GLY A 16 10.762 6.368 -16.211 1.00 1.12 H new ATOM 204 N PHE A 17 8.892 4.955 -18.227 1.00 23.22 N ATOM 205 CA PHE A 17 8.594 3.744 -18.983 1.00 41.32 C ATOM 206 C PHE A 17 9.705 3.441 -19.985 1.00 11.25 C ATOM 207 O PHE A 17 10.262 2.343 -19.998 1.00 43.14 O ATOM 208 CB PHE A 17 7.258 3.891 -19.715 1.00 64.21 C ATOM 209 CG PHE A 17 7.239 5.018 -20.708 1.00 1.05 C ATOM 210 CD1 PHE A 17 7.448 6.325 -20.296 1.00 32.41 C ATOM 211 CD2 PHE A 17 7.013 4.771 -22.052 1.00 10.20 C ATOM 212 CE1 PHE A 17 7.430 7.364 -21.207 1.00 73.40 C ATOM 213 CE2 PHE A 17 6.994 5.806 -22.968 1.00 2.31 C ATOM 214 CZ PHE A 17 7.204 7.104 -22.545 1.00 10.12 C ATOM 0 H PHE A 17 8.069 5.473 -17.919 1.00 23.22 H new ATOM 0 HA PHE A 17 8.526 2.914 -18.280 1.00 41.32 H new ATOM 0 HB2 PHE A 17 7.031 2.958 -20.232 1.00 64.21 H new ATOM 0 HB3 PHE A 17 6.467 4.050 -18.982 1.00 64.21 H new ATOM 0 HD1 PHE A 17 7.627 6.534 -19.252 1.00 32.41 H new ATOM 0 HD2 PHE A 17 6.850 3.758 -22.388 1.00 10.20 H new ATOM 0 HE1 PHE A 17 7.592 8.378 -20.873 1.00 73.40 H new ATOM 0 HE2 PHE A 17 6.815 5.600 -24.013 1.00 2.31 H new ATOM 0 HZ PHE A 17 7.192 7.914 -23.259 1.00 10.12 H new ATOM 224 N THR A 18 10.022 4.423 -20.823 1.00 10.11 N ATOM 225 CA THR A 18 11.064 4.262 -21.829 1.00 41.40 C ATOM 226 C THR A 18 12.227 5.214 -21.573 1.00 52.32 C ATOM 227 O THR A 18 13.309 5.055 -22.139 1.00 23.21 O ATOM 228 CB THR A 18 10.517 4.507 -23.248 1.00 45.51 C ATOM 229 OG1 THR A 18 9.325 3.742 -23.453 1.00 14.24 O ATOM 230 CG2 THR A 18 11.552 4.134 -24.299 1.00 22.44 C ATOM 0 H THR A 18 9.572 5.338 -20.825 1.00 10.11 H new ATOM 0 HA THR A 18 11.418 3.233 -21.757 1.00 41.40 H new ATOM 0 HB THR A 18 10.288 5.568 -23.347 1.00 45.51 H new ATOM 0 HG1 THR A 18 8.541 4.311 -23.303 1.00 14.24 H new ATOM 0 HG21 THR A 18 11.143 4.316 -25.293 1.00 22.44 H new ATOM 0 HG22 THR A 18 12.447 4.740 -24.159 1.00 22.44 H new ATOM 0 HG23 THR A 18 11.808 3.079 -24.199 1.00 22.44 H new ATOM 238 N LEU A 19 11.997 6.204 -20.717 1.00 45.24 N ATOM 239 CA LEU A 19 13.027 7.183 -20.385 1.00 63.45 C ATOM 240 C LEU A 19 13.969 6.640 -19.315 1.00 12.52 C ATOM 241 O LEU A 19 15.049 7.186 -19.089 1.00 63.44 O ATOM 242 CB LEU A 19 12.385 8.485 -19.904 1.00 61.11 C ATOM 243 CG LEU A 19 12.029 9.499 -20.991 1.00 51.52 C ATOM 244 CD1 LEU A 19 13.258 9.854 -21.814 1.00 32.10 C ATOM 245 CD2 LEU A 19 10.924 8.957 -21.886 1.00 21.30 C ATOM 0 H LEU A 19 11.107 6.350 -20.240 1.00 45.24 H new ATOM 0 HA LEU A 19 13.607 7.383 -21.286 1.00 63.45 H new ATOM 0 HB2 LEU A 19 11.477 8.237 -19.355 1.00 61.11 H new ATOM 0 HB3 LEU A 19 13.064 8.963 -19.198 1.00 61.11 H new ATOM 0 HG LEU A 19 11.666 10.406 -20.508 1.00 51.52 H new ATOM 0 HD11 LEU A 19 12.985 10.577 -22.583 1.00 32.10 H new ATOM 0 HD12 LEU A 19 14.019 10.286 -21.164 1.00 32.10 H new ATOM 0 HD13 LEU A 19 13.652 8.954 -22.286 1.00 32.10 H new ATOM 0 HD21 LEU A 19 10.684 9.693 -22.654 1.00 21.30 H new ATOM 0 HD22 LEU A 19 11.259 8.034 -22.360 1.00 21.30 H new ATOM 0 HD23 LEU A 19 10.036 8.755 -21.287 1.00 21.30 H new ATOM 257 N VAL A 20 13.552 5.562 -18.659 1.00 1.14 N ATOM 258 CA VAL A 20 14.359 4.944 -17.614 1.00 23.51 C ATOM 259 C VAL A 20 15.514 4.147 -18.211 1.00 20.02 C ATOM 260 O VAL A 20 16.682 4.361 -17.886 1.00 0.14 O ATOM 261 CB VAL A 20 13.512 4.012 -16.727 1.00 74.13 C ATOM 262 CG1 VAL A 20 14.403 3.045 -15.963 1.00 1.33 C ATOM 263 CG2 VAL A 20 12.650 4.824 -15.773 1.00 10.45 C ATOM 0 H VAL A 20 12.660 5.099 -18.833 1.00 1.14 H new ATOM 0 HA VAL A 20 14.757 5.753 -17.002 1.00 23.51 H new ATOM 0 HB VAL A 20 12.852 3.429 -17.369 1.00 74.13 H new ATOM 0 HG11 VAL A 20 13.786 2.395 -15.342 1.00 1.33 H new ATOM 0 HG12 VAL A 20 14.972 2.440 -16.669 1.00 1.33 H new ATOM 0 HG13 VAL A 20 15.090 3.606 -15.330 1.00 1.33 H new ATOM 0 HG21 VAL A 20 12.058 4.150 -15.154 1.00 10.45 H new ATOM 0 HG22 VAL A 20 13.289 5.435 -15.136 1.00 10.45 H new ATOM 0 HG23 VAL A 20 11.984 5.470 -16.345 1.00 10.45 H new ATOM 273 N PRO A 21 15.183 3.205 -19.106 1.00 55.13 N ATOM 274 CA PRO A 21 16.178 2.357 -19.769 1.00 41.50 C ATOM 275 C PRO A 21 17.036 3.137 -20.760 1.00 54.01 C ATOM 276 O PRO A 21 18.135 2.711 -21.115 1.00 12.02 O ATOM 277 CB PRO A 21 15.327 1.317 -20.501 1.00 62.20 C ATOM 278 CG PRO A 21 14.016 1.988 -20.722 1.00 73.25 C ATOM 279 CD PRO A 21 13.810 2.895 -19.541 1.00 42.43 C ATOM 0 HA PRO A 21 16.884 1.926 -19.059 1.00 41.50 H new ATOM 0 HB2 PRO A 21 15.786 1.024 -21.445 1.00 62.20 H new ATOM 0 HB3 PRO A 21 15.212 0.410 -19.907 1.00 62.20 H new ATOM 0 HG2 PRO A 21 14.020 2.555 -21.653 1.00 73.25 H new ATOM 0 HG3 PRO A 21 13.211 1.257 -20.797 1.00 73.25 H new ATOM 0 HD2 PRO A 21 13.263 3.796 -19.817 1.00 42.43 H new ATOM 0 HD3 PRO A 21 13.239 2.405 -18.752 1.00 42.43 H new ATOM 287 N VAL A 22 16.526 4.282 -21.204 1.00 21.20 N ATOM 288 CA VAL A 22 17.246 5.122 -22.153 1.00 63.14 C ATOM 289 C VAL A 22 17.944 6.278 -21.445 1.00 61.32 C ATOM 290 O VAL A 22 18.774 6.969 -22.035 1.00 13.21 O ATOM 291 CB VAL A 22 16.302 5.689 -23.230 1.00 30.01 C ATOM 292 CG1 VAL A 22 17.085 6.487 -24.261 1.00 3.21 C ATOM 293 CG2 VAL A 22 15.518 4.567 -23.895 1.00 4.40 C ATOM 0 H VAL A 22 15.617 4.649 -20.921 1.00 21.20 H new ATOM 0 HA VAL A 22 17.993 4.489 -22.632 1.00 63.14 H new ATOM 0 HB VAL A 22 15.592 6.362 -22.748 1.00 30.01 H new ATOM 0 HG11 VAL A 22 16.401 6.879 -25.013 1.00 3.21 H new ATOM 0 HG12 VAL A 22 17.597 7.314 -23.769 1.00 3.21 H new ATOM 0 HG13 VAL A 22 17.820 5.840 -24.741 1.00 3.21 H new ATOM 0 HG21 VAL A 22 14.856 4.985 -24.653 1.00 4.40 H new ATOM 0 HG22 VAL A 22 16.210 3.868 -24.364 1.00 4.40 H new ATOM 0 HG23 VAL A 22 14.925 4.043 -23.145 1.00 4.40 H new ATOM 303 N GLU A 23 17.602 6.481 -20.177 1.00 31.43 N ATOM 304 CA GLU A 23 18.196 7.554 -19.388 1.00 61.42 C ATOM 305 C GLU A 23 19.714 7.409 -19.329 1.00 41.25 C ATOM 306 O GLU A 23 20.430 8.375 -19.063 1.00 64.52 O ATOM 307 CB GLU A 23 17.618 7.556 -17.972 1.00 31.14 C ATOM 308 CG GLU A 23 18.667 7.731 -16.886 1.00 52.23 C ATOM 309 CD GLU A 23 18.058 7.885 -15.506 1.00 21.40 C ATOM 310 OE1 GLU A 23 17.803 6.852 -14.851 1.00 41.53 O ATOM 311 OE2 GLU A 23 17.837 9.038 -15.081 1.00 21.03 O ATOM 0 H GLU A 23 16.917 5.917 -19.674 1.00 31.43 H new ATOM 0 HA GLU A 23 17.957 8.501 -19.872 1.00 61.42 H new ATOM 0 HB2 GLU A 23 16.884 8.358 -17.889 1.00 31.14 H new ATOM 0 HB3 GLU A 23 17.086 6.619 -17.804 1.00 31.14 H new ATOM 0 HG2 GLU A 23 19.336 6.870 -16.890 1.00 52.23 H new ATOM 0 HG3 GLU A 23 19.275 8.608 -17.111 1.00 52.23 H new