USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 4 SER OG : rot 136:sc= 0.711 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0114 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 7.932 5.368 -4.861 1.00 54.13 N ATOM 58 CA GLY A 3 7.531 5.896 -6.152 1.00 55.12 C ATOM 59 C GLY A 3 8.255 5.226 -7.303 1.00 0.31 C ATOM 60 O GLY A 3 8.072 4.035 -7.552 1.00 34.25 O ATOM 0 HA2 GLY A 3 6.456 5.764 -6.277 1.00 55.12 H new ATOM 0 HA3 GLY A 3 7.726 6.968 -6.179 1.00 55.12 H new ATOM 64 N SER A 4 9.079 5.994 -8.008 1.00 45.23 N ATOM 65 CA SER A 4 9.830 5.469 -9.143 1.00 0.21 C ATOM 66 C SER A 4 8.889 4.891 -10.196 1.00 24.13 C ATOM 67 O SER A 4 8.470 3.737 -10.102 1.00 42.25 O ATOM 68 CB SER A 4 10.815 4.395 -8.677 1.00 73.01 C ATOM 69 OG SER A 4 11.846 4.958 -7.884 1.00 71.55 O ATOM 0 H SER A 4 9.244 6.982 -7.814 1.00 45.23 H new ATOM 0 HA SER A 4 10.387 6.292 -9.591 1.00 0.21 H new ATOM 0 HB2 SER A 4 10.285 3.635 -8.103 1.00 73.01 H new ATOM 0 HB3 SER A 4 11.250 3.895 -9.543 1.00 73.01 H new ATOM 0 HG SER A 4 12.004 4.390 -7.102 1.00 71.55 H new ATOM 75 N TRP A 5 8.562 5.701 -11.196 1.00 64.21 N ATOM 76 CA TRP A 5 7.671 5.270 -12.267 1.00 41.54 C ATOM 77 C TRP A 5 8.451 4.579 -13.380 1.00 44.31 C ATOM 78 O TRP A 5 8.377 3.361 -13.539 1.00 30.15 O ATOM 79 CB TRP A 5 6.905 6.467 -12.833 1.00 14.43 C ATOM 80 CG TRP A 5 6.271 6.193 -14.163 1.00 21.41 C ATOM 81 CD1 TRP A 5 5.496 5.118 -14.495 1.00 43.24 C ATOM 82 CD2 TRP A 5 6.360 7.005 -15.339 1.00 23.33 C ATOM 83 NE1 TRP A 5 5.098 5.214 -15.807 1.00 65.52 N ATOM 84 CE2 TRP A 5 5.614 6.362 -16.346 1.00 45.13 C ATOM 85 CE3 TRP A 5 6.996 8.213 -15.638 1.00 34.22 C ATOM 86 CZ2 TRP A 5 5.490 6.888 -17.629 1.00 54.14 C ATOM 87 CZ3 TRP A 5 6.871 8.733 -16.912 1.00 11.32 C ATOM 88 CH2 TRP A 5 6.122 8.072 -17.895 1.00 2.24 C ATOM 0 H TRP A 5 8.900 6.659 -11.288 1.00 64.21 H new ATOM 0 HA TRP A 5 6.961 4.556 -11.849 1.00 41.54 H new ATOM 0 HB2 TRP A 5 6.131 6.762 -12.124 1.00 14.43 H new ATOM 0 HB3 TRP A 5 7.587 7.312 -12.931 1.00 14.43 H new ATOM 0 HD1 TRP A 5 5.235 4.312 -13.825 1.00 43.24 H new ATOM 0 HE1 TRP A 5 4.513 4.539 -16.300 1.00 65.52 H new ATOM 0 HE3 TRP A 5 7.575 8.731 -14.887 1.00 34.22 H new ATOM 0 HZ2 TRP A 5 4.915 6.379 -18.388 1.00 54.14 H new ATOM 0 HZ3 TRP A 5 7.359 9.665 -17.155 1.00 11.32 H new ATOM 0 HH2 TRP A 5 6.042 8.505 -18.881 1.00 2.24 H new ATOM 99 N SER A 6 9.200 5.365 -14.148 1.00 75.45 N ATOM 100 CA SER A 6 9.991 4.828 -15.249 1.00 60.51 C ATOM 101 C SER A 6 11.315 4.263 -14.742 1.00 14.43 C ATOM 102 O SER A 6 12.408 4.645 -15.075 1.00 13.42 O ATOM 103 CB SER A 6 10.254 5.914 -16.294 1.00 34.21 C ATOM 104 OG SER A 6 10.749 7.095 -15.688 1.00 13.21 O ATOM 0 H SER A 6 9.275 6.375 -14.028 1.00 75.45 H new ATOM 0 HA SER A 6 9.424 4.020 -15.710 1.00 60.51 H new ATOM 0 HB2 SER A 6 10.972 5.550 -17.029 1.00 34.21 H new ATOM 0 HB3 SER A 6 9.332 6.136 -16.832 1.00 34.21 H new ATOM 0 HG SER A 6 10.911 7.773 -16.377 1.00 13.21 H new ATOM 142 N PHE A 9 8.870 -0.867 -10.186 1.00 61.05 N ATOM 143 CA PHE A 9 8.111 -0.489 -9.000 1.00 40.12 C ATOM 144 C PHE A 9 8.930 -0.721 -7.734 1.00 32.23 C ATOM 145 O PHE A 9 9.568 -1.762 -7.577 1.00 53.34 O ATOM 146 CB PHE A 9 6.805 -1.283 -8.930 1.00 21.24 C ATOM 147 CG PHE A 9 6.067 -1.341 -10.237 1.00 2.34 C ATOM 148 CD1 PHE A 9 5.920 -0.204 -11.015 1.00 1.32 C ATOM 149 CD2 PHE A 9 5.521 -2.532 -10.687 1.00 40.41 C ATOM 150 CE1 PHE A 9 5.241 -0.254 -12.217 1.00 52.13 C ATOM 151 CE2 PHE A 9 4.841 -2.588 -11.889 1.00 50.02 C ATOM 152 CZ PHE A 9 4.702 -1.448 -12.656 1.00 14.43 C ATOM 0 HA PHE A 9 7.878 0.573 -9.071 1.00 40.12 H new ATOM 0 HB2 PHE A 9 7.024 -2.299 -8.600 1.00 21.24 H new ATOM 0 HB3 PHE A 9 6.157 -0.836 -8.176 1.00 21.24 H new ATOM 0 HD1 PHE A 9 6.341 0.732 -10.678 1.00 1.32 H new ATOM 0 HD2 PHE A 9 5.628 -3.427 -10.092 1.00 40.41 H new ATOM 0 HE1 PHE A 9 5.132 0.640 -12.813 1.00 52.13 H new ATOM 0 HE2 PHE A 9 4.419 -3.522 -12.228 1.00 50.02 H new ATOM 0 HZ PHE A 9 4.173 -1.490 -13.597 1.00 14.43 H new ATOM 162 N GLU A 10 8.906 0.257 -6.833 1.00 63.52 N ATOM 163 CA GLU A 10 9.648 0.159 -5.581 1.00 55.13 C ATOM 164 C GLU A 10 8.698 0.143 -4.387 1.00 1.23 C ATOM 165 O GLU A 10 9.039 -0.358 -3.315 1.00 51.11 O ATOM 166 CB GLU A 10 10.629 1.326 -5.452 1.00 14.15 C ATOM 167 CG GLU A 10 9.959 2.651 -5.126 1.00 22.32 C ATOM 168 CD GLU A 10 10.955 3.782 -4.958 1.00 20.23 C ATOM 169 OE1 GLU A 10 12.109 3.627 -5.409 1.00 42.23 O ATOM 170 OE2 GLU A 10 10.581 4.821 -4.375 1.00 31.32 O ATOM 0 H GLU A 10 8.382 1.125 -6.947 1.00 63.52 H new ATOM 0 HA GLU A 10 10.207 -0.776 -5.591 1.00 55.13 H new ATOM 0 HB2 GLU A 10 11.356 1.095 -4.673 1.00 14.15 H new ATOM 0 HB3 GLU A 10 11.183 1.429 -6.385 1.00 14.15 H new ATOM 0 HG2 GLU A 10 9.258 2.905 -5.921 1.00 22.32 H new ATOM 0 HG3 GLU A 10 9.378 2.544 -4.210 1.00 22.32 H new ATOM 177 N VAL A 11 7.505 0.696 -4.579 1.00 53.33 N ATOM 178 CA VAL A 11 6.505 0.746 -3.519 1.00 60.12 C ATOM 179 C VAL A 11 6.286 -0.632 -2.906 1.00 33.43 C ATOM 180 O VAL A 11 5.957 -0.830 -1.766 1.00 20.44 O ATOM 181 CB VAL A 11 5.159 1.283 -4.041 1.00 43.35 C ATOM 182 CG1 VAL A 11 5.237 2.785 -4.272 1.00 30.21 C ATOM 183 CG2 VAL A 11 4.756 0.560 -5.318 1.00 24.25 C ATOM 0 H VAL A 11 7.207 1.116 -5.459 1.00 53.33 H new ATOM 0 HA VAL A 11 6.886 1.424 -2.756 1.00 60.12 H new ATOM 0 HB VAL A 11 4.395 1.094 -3.287 1.00 43.35 H new ATOM 0 HG11 VAL A 11 4.277 3.147 -4.641 1.00 30.21 H new ATOM 0 HG12 VAL A 11 5.477 3.285 -3.334 1.00 30.21 H new ATOM 0 HG13 VAL A 11 6.012 3.000 -5.007 1.00 30.21 H new ATOM 0 HG21 VAL A 11 3.803 0.952 -5.673 1.00 24.25 H new ATOM 0 HG22 VAL A 11 5.519 0.716 -6.081 1.00 24.25 H new ATOM 0 HG23 VAL A 11 4.657 -0.507 -5.117 1.00 24.25 H new