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 101:sc= 0.00687 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 6.078 4.742 -5.416 1.00 62.32 N ATOM 58 CA GLY A 3 5.533 5.182 -6.687 1.00 10.10 C ATOM 59 C GLY A 3 6.530 5.984 -7.499 1.00 65.02 C ATOM 60 O GLY A 3 6.702 7.183 -7.277 1.00 35.51 O ATOM 0 HA2 GLY A 3 5.216 4.313 -7.263 1.00 10.10 H new ATOM 0 HA3 GLY A 3 4.644 5.787 -6.508 1.00 10.10 H new ATOM 64 N SER A 4 7.192 5.321 -8.443 1.00 1.35 N ATOM 65 CA SER A 4 8.182 5.979 -9.287 1.00 63.11 C ATOM 66 C SER A 4 7.769 5.921 -10.755 1.00 12.54 C ATOM 67 O SER A 4 6.784 5.273 -11.108 1.00 51.11 O ATOM 68 CB SER A 4 9.553 5.325 -9.106 1.00 24.21 C ATOM 69 OG SER A 4 9.568 4.014 -9.645 1.00 4.31 O ATOM 0 H SER A 4 7.060 4.329 -8.642 1.00 1.35 H new ATOM 0 HA SER A 4 8.243 7.025 -8.985 1.00 63.11 H new ATOM 0 HB2 SER A 4 10.316 5.931 -9.595 1.00 24.21 H new ATOM 0 HB3 SER A 4 9.805 5.289 -8.046 1.00 24.21 H new ATOM 0 HG SER A 4 10.004 4.026 -10.523 1.00 4.31 H new ATOM 75 N TRP A 5 8.528 6.604 -11.603 1.00 42.25 N ATOM 76 CA TRP A 5 8.241 6.632 -13.033 1.00 64.33 C ATOM 77 C TRP A 5 8.947 5.487 -13.752 1.00 40.11 C ATOM 78 O TRP A 5 8.312 4.519 -14.170 1.00 20.34 O ATOM 79 CB TRP A 5 8.672 7.970 -13.635 1.00 14.50 C ATOM 80 CG TRP A 5 8.766 7.947 -15.131 1.00 34.34 C ATOM 81 CD1 TRP A 5 7.823 7.484 -16.004 1.00 12.22 C ATOM 82 CD2 TRP A 5 9.864 8.403 -15.928 1.00 11.34 C ATOM 83 NE1 TRP A 5 8.269 7.626 -17.296 1.00 30.33 N ATOM 84 CE2 TRP A 5 9.518 8.188 -17.276 1.00 71.11 C ATOM 85 CE3 TRP A 5 11.105 8.975 -15.634 1.00 33.22 C ATOM 86 CZ2 TRP A 5 10.369 8.523 -18.325 1.00 44.33 C ATOM 87 CZ3 TRP A 5 11.949 9.307 -16.676 1.00 72.13 C ATOM 88 CH2 TRP A 5 11.578 9.081 -18.009 1.00 1.34 C ATOM 0 H TRP A 5 9.347 7.146 -11.326 1.00 42.25 H new ATOM 0 HA TRP A 5 7.166 6.512 -13.165 1.00 64.33 H new ATOM 0 HB2 TRP A 5 7.962 8.741 -13.335 1.00 14.50 H new ATOM 0 HB3 TRP A 5 9.641 8.251 -13.222 1.00 14.50 H new ATOM 0 HD1 TRP A 5 6.868 7.068 -15.721 1.00 12.22 H new ATOM 0 HE1 TRP A 5 7.754 7.357 -18.134 1.00 30.33 H new ATOM 0 HE3 TRP A 5 11.399 9.154 -14.610 1.00 33.22 H new ATOM 0 HZ2 TRP A 5 10.085 8.349 -19.352 1.00 44.33 H new ATOM 0 HZ3 TRP A 5 12.911 9.748 -16.460 1.00 72.13 H new ATOM 0 HH2 TRP A 5 12.259 9.352 -18.802 1.00 1.34 H new ATOM 99 N SER A 6 10.264 5.604 -13.893 1.00 55.40 N ATOM 100 CA SER A 6 11.055 4.580 -14.565 1.00 13.30 C ATOM 101 C SER A 6 11.105 3.301 -13.735 1.00 5.33 C ATOM 102 O SER A 6 10.911 3.234 -12.548 1.00 33.53 O ATOM 103 CB SER A 6 12.474 5.090 -14.824 1.00 54.21 C ATOM 104 OG SER A 6 13.165 4.240 -15.723 1.00 30.04 O ATOM 0 H SER A 6 10.805 6.398 -13.551 1.00 55.40 H new ATOM 0 HA SER A 6 10.578 4.355 -15.519 1.00 13.30 H new ATOM 0 HB2 SER A 6 12.432 6.100 -15.233 1.00 54.21 H new ATOM 0 HB3 SER A 6 13.020 5.150 -13.882 1.00 54.21 H new ATOM 0 HG SER A 6 14.069 4.588 -15.874 1.00 30.04 H new ATOM 142 N PHE A 9 7.157 0.488 -10.646 1.00 62.31 N ATOM 143 CA PHE A 9 6.993 1.145 -9.355 1.00 30.33 C ATOM 144 C PHE A 9 8.111 0.746 -8.395 1.00 74.14 C ATOM 145 O PHE A 9 8.851 -0.204 -8.650 1.00 12.42 O ATOM 146 CB PHE A 9 5.634 0.791 -8.748 1.00 31.54 C ATOM 147 CG PHE A 9 4.494 0.912 -9.718 1.00 11.31 C ATOM 148 CD1 PHE A 9 4.380 2.024 -10.537 1.00 14.11 C ATOM 149 CD2 PHE A 9 3.537 -0.085 -9.811 1.00 72.25 C ATOM 150 CE1 PHE A 9 3.331 2.139 -11.430 1.00 21.20 C ATOM 151 CE2 PHE A 9 2.486 0.024 -10.703 1.00 62.21 C ATOM 152 CZ PHE A 9 2.384 1.137 -11.514 1.00 70.01 C ATOM 0 HA PHE A 9 7.043 2.222 -9.515 1.00 30.33 H new ATOM 0 HB2 PHE A 9 5.670 -0.230 -8.368 1.00 31.54 H new ATOM 0 HB3 PHE A 9 5.445 1.443 -7.895 1.00 31.54 H new ATOM 0 HD1 PHE A 9 5.119 2.809 -10.477 1.00 14.11 H new ATOM 0 HD2 PHE A 9 3.613 -0.958 -9.179 1.00 72.25 H new ATOM 0 HE1 PHE A 9 3.252 3.012 -12.061 1.00 21.20 H new ATOM 0 HE2 PHE A 9 1.746 -0.760 -10.765 1.00 62.21 H new ATOM 0 HZ PHE A 9 1.565 1.224 -12.213 1.00 70.01 H new ATOM 162 N GLU A 10 8.226 1.479 -7.293 1.00 13.24 N ATOM 163 CA GLU A 10 9.254 1.203 -6.296 1.00 73.21 C ATOM 164 C GLU A 10 8.643 1.084 -4.903 1.00 11.13 C ATOM 165 O GLU A 10 9.309 1.331 -3.897 1.00 41.54 O ATOM 166 CB GLU A 10 10.316 2.305 -6.307 1.00 75.53 C ATOM 167 CG GLU A 10 11.661 1.858 -5.761 1.00 3.43 C ATOM 168 CD GLU A 10 12.395 0.927 -6.706 1.00 2.20 C ATOM 169 OE1 GLU A 10 12.727 1.363 -7.828 1.00 52.05 O ATOM 170 OE2 GLU A 10 12.638 -0.237 -6.324 1.00 14.40 O ATOM 0 H GLU A 10 7.621 2.268 -7.068 1.00 13.24 H new ATOM 0 HA GLU A 10 9.724 0.253 -6.550 1.00 73.21 H new ATOM 0 HB2 GLU A 10 10.448 2.661 -7.329 1.00 75.53 H new ATOM 0 HB3 GLU A 10 9.957 3.150 -5.719 1.00 75.53 H new ATOM 0 HG2 GLU A 10 12.280 2.734 -5.567 1.00 3.43 H new ATOM 0 HG3 GLU A 10 11.512 1.356 -4.805 1.00 3.43 H new ATOM 177 N VAL A 11 7.370 0.704 -4.851 1.00 41.34 N ATOM 178 CA VAL A 11 6.668 0.552 -3.582 1.00 63.15 C ATOM 179 C VAL A 11 7.294 -0.552 -2.738 1.00 31.14 C ATOM 180 O VAL A 11 7.219 -0.623 -1.539 1.00 65.10 O ATOM 181 CB VAL A 11 5.177 0.234 -3.800 1.00 61.14 C ATOM 182 CG1 VAL A 11 4.444 1.453 -4.339 1.00 41.01 C ATOM 183 CG2 VAL A 11 5.017 -0.952 -4.739 1.00 65.33 C ATOM 0 H VAL A 11 6.804 0.496 -5.673 1.00 41.34 H new ATOM 0 HA VAL A 11 6.755 1.502 -3.055 1.00 63.15 H new ATOM 0 HB VAL A 11 4.736 -0.030 -2.839 1.00 61.14 H new ATOM 0 HG11 VAL A 11 3.392 1.209 -4.487 1.00 41.01 H new ATOM 0 HG12 VAL A 11 4.530 2.274 -3.627 1.00 41.01 H new ATOM 0 HG13 VAL A 11 4.884 1.751 -5.290 1.00 41.01 H new ATOM 0 HG21 VAL A 11 3.957 -1.163 -4.882 1.00 65.33 H new ATOM 0 HG22 VAL A 11 5.473 -0.719 -5.701 1.00 65.33 H new ATOM 0 HG23 VAL A 11 5.506 -1.826 -4.308 1.00 65.33 H new