USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 hydrogens (62 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 NoAdj-H: A 7 DAB H2 : A 7 DAB N : A 6 SER C :(H bumps) USER MOD NoAdj-H: A 7 DAB H : A 7 DAB N : A 6 SER C :(H bumps) 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 ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.050 2.410 -0.832 1.00 3.10 N HETATM 2 CA 4N3 A 1 3.208 3.808 -0.448 1.00 34.52 C HETATM 3 CB 4N3 A 1 1.845 4.517 -0.340 1.00 40.01 C HETATM 4 CG1 4N3 A 1 1.023 3.924 0.795 1.00 54.33 C HETATM 5 CG2 4N3 A 1 1.091 4.427 -1.659 1.00 3.33 C HETATM 6 C 4N3 A 1 4.081 4.558 -1.446 1.00 23.45 C HETATM 7 O 4N3 A 1 3.998 5.733 -1.697 1.00 23.00 O HETATM 8 CO1 4N3 A 1 3.026 1.436 0.072 1.00 25.20 C HETATM 9 O2 4N3 A 1 3.017 1.648 1.285 1.00 52.14 O HETATM 10 CD 4N3 A 1 3.009 -0.004 -0.474 1.00 34.30 C HETATM 11 CE 4N3 A 1 2.299 -0.927 0.534 1.00 20.23 C HETATM 12 CF 4N3 A 1 0.833 -0.481 0.696 1.00 63.23 C HETATM 13 CH 4N3 A 1 0.033 -1.596 1.393 1.00 33.32 C HETATM 14 CI 4N3 A 1 0.199 -1.471 2.919 1.00 23.05 C HETATM 15 CJ 4N3 A 1 -0.898 -0.547 3.480 1.00 42.24 C HETATM 16 CK 4N3 A 1 -0.682 -0.352 4.992 1.00 33.22 C HETATM 41 N 4FO A 2 5.025 3.819 -2.092 1.00 22.34 N HETATM 42 CA 4FO A 2 6.030 4.380 -3.008 1.00 34.33 C HETATM 43 C 4FO A 2 5.381 4.881 -4.293 1.00 31.14 C HETATM 44 O 4FO A 2 4.257 5.380 -4.260 1.00 73.51 O HETATM 45 CB 4FO A 2 6.823 5.522 -2.322 1.00 10.31 C HETATM 46 CG 4FO A 2 7.122 5.406 -0.806 1.00 21.04 C HETATM 47 NZ 4FO A 2 7.876 6.605 -0.260 1.00 74.33 N 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 H GLY A 3 7.011 4.332 -5.469 1.00 62.32 H new 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 HETATM 110 N DAB A 7 11.396 2.157 -14.413 1.00 62.01 N HETATM 111 CA DAB A 7 11.594 0.846 -13.776 1.00 52.13 C HETATM 112 C DAB A 7 10.355 0.423 -12.996 1.00 11.33 C HETATM 113 O DAB A 7 10.374 -0.016 -11.874 1.00 4.31 O HETATM 114 CB DAB A 7 12.836 0.867 -12.848 1.00 61.31 C HETATM 115 CG DAB A 7 14.226 1.131 -13.481 1.00 51.12 C HETATM 116 ND DAB A 7 15.284 1.486 -12.453 1.00 15.40 N HETATM 0 HG3 DAB A 7 14.544 0.245 -14.031 1.00 51.12 H new HETATM 0 HG2 DAB A 7 14.142 1.942 -14.204 1.00 51.12 H new HETATM 0 HD2 DAB A 7 16.240 1.681 -12.751 1.00 15.40 H new HETATM 0 HD1 DAB A 7 15.040 1.529 -11.464 1.00 15.40 H new HETATM 0 HB3 DAB A 7 12.668 1.629 -12.086 1.00 61.31 H new HETATM 0 HB2 DAB A 7 12.882 -0.093 -12.334 1.00 61.31 H new HETATM 0 HA DAB A 7 11.765 0.115 -14.566 1.00 52.13 H new HETATM 126 N 4FO A 8 9.152 0.567 -13.618 1.00 22.41 N HETATM 127 CA 4FO A 8 7.854 0.318 -12.974 1.00 14.53 C HETATM 128 C 4FO A 8 7.726 1.107 -11.675 1.00 70.44 C HETATM 129 O 4FO A 8 8.149 2.261 -11.612 1.00 51.23 O HETATM 130 CB 4FO A 8 6.687 0.667 -13.934 1.00 50.42 C HETATM 131 CG 4FO A 8 6.598 -0.081 -15.289 1.00 15.24 C HETATM 132 NZ 4FO A 8 5.214 -0.013 -15.909 1.00 4.13 N 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 H PHE A 9 6.802 -0.468 -10.681 1.00 62.31 H new 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 HETATM 193 N 28J A 12 7.980 -1.512 -3.416 1.00 52.42 N HETATM 194 CA 28J A 12 8.553 -2.706 -2.782 1.00 14.44 C HETATM 195 CB 28J A 12 9.171 -3.649 -3.839 1.00 21.31 C HETATM 196 CG2 28J A 12 9.881 -4.838 -3.168 1.00 51.00 C HETATM 197 CG1 28J A 12 8.097 -4.113 -4.846 1.00 3.03 C HETATM 198 CD1 28J A 12 8.651 -4.951 -6.006 1.00 32.43 C HETATM 199 C 28J A 12 7.537 -3.404 -1.877 1.00 72.43 C HETATM 200 O 28J A 12 7.882 -4.013 -0.865 1.00 2.20 O ATOM 212 N ALA A 13 6.269 -3.303 -2.264 1.00 2.05 N ATOM 213 CA ALA A 13 5.188 -3.917 -1.503 1.00 54.23 C ATOM 214 C ALA A 13 5.193 -3.437 -0.056 1.00 20.32 C ATOM 215 O ALA A 13 4.160 -3.446 0.615 1.00 21.30 O ATOM 216 CB ALA A 13 5.298 -5.433 -1.559 1.00 74.34 C ATOM 0 H ALA A 13 5.966 -2.802 -3.099 1.00 2.05 H new ATOM 0 HA ALA A 13 4.243 -3.616 -1.954 1.00 54.23 H new ATOM 0 HB1 ALA A 13 4.484 -5.878 -0.986 1.00 74.34 H new ATOM 0 HB2 ALA A 13 5.236 -5.764 -2.596 1.00 74.34 H new ATOM 0 HB3 ALA A 13 6.253 -5.744 -1.135 1.00 74.34 H new TER 222 ALA A 13