USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, 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 Single : A 4 SER OG : rot -152:sc= 0.359 USER MOD Single : A 6 SER OG : rot 180:sc= -0.137 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 2.055 3.570 -1.578 1.00 30.33 N HETATM 2 CA 4N3 A 1 2.822 4.633 -0.941 1.00 11.34 C HETATM 3 CB 4N3 A 1 1.902 5.747 -0.407 1.00 73.21 C HETATM 4 CG1 4N3 A 1 1.174 5.283 0.846 1.00 0.43 C HETATM 5 CG2 4N3 A 1 0.912 6.180 -1.478 1.00 70.24 C HETATM 6 C 4N3 A 1 3.829 5.242 -1.909 1.00 32.40 C HETATM 7 O 4N3 A 1 3.624 6.194 -2.618 1.00 62.22 O HETATM 8 CO1 4N3 A 1 2.608 2.740 -2.457 1.00 3.13 C HETATM 9 O2 4N3 A 1 3.041 3.112 -3.548 1.00 13.23 O HETATM 10 CD 4N3 A 1 2.690 1.259 -2.043 1.00 21.14 C HETATM 11 CE 4N3 A 1 1.338 0.814 -1.455 1.00 54.24 C HETATM 12 CF 4N3 A 1 1.395 -0.687 -1.114 1.00 13.14 C HETATM 13 CH 4N3 A 1 0.086 -1.103 -0.416 1.00 65.21 C HETATM 14 CI 4N3 A 1 0.218 -2.548 0.102 1.00 14.23 C HETATM 15 CJ 4N3 A 1 -1.115 -2.987 0.736 1.00 15.22 C HETATM 16 CK 4N3 A 1 -2.027 -3.588 -0.350 1.00 12.40 C HETATM 41 N 4FO A 2 5.051 4.644 -1.958 1.00 64.01 N HETATM 42 CA 4FO A 2 6.186 5.147 -2.747 1.00 71.34 C HETATM 43 C 4FO A 2 5.912 5.023 -4.242 1.00 24.53 C HETATM 44 O 4FO A 2 4.756 5.057 -4.660 1.00 40.12 O HETATM 45 CB 4FO A 2 6.505 6.619 -2.377 1.00 71.42 C HETATM 46 CG 4FO A 2 5.971 7.744 -3.300 1.00 63.31 C HETATM 47 NZ 4FO A 2 5.549 8.983 -2.534 1.00 0.32 N ATOM 57 N GLY A 3 6.966 4.870 -5.039 1.00 32.24 N ATOM 58 CA GLY A 3 6.797 4.734 -6.473 1.00 71.55 C ATOM 59 C GLY A 3 8.059 5.074 -7.241 1.00 11.32 C ATOM 60 O GLY A 3 8.709 6.082 -6.964 1.00 13.40 O ATOM 0 H GLY A 3 7.933 4.838 -4.716 1.00 32.24 H new ATOM 0 HA2 GLY A 3 6.499 3.712 -6.705 1.00 71.55 H new ATOM 0 HA3 GLY A 3 5.988 5.385 -6.804 1.00 71.55 H new ATOM 64 N SER A 4 8.408 4.231 -8.207 1.00 21.10 N ATOM 65 CA SER A 4 9.604 4.445 -9.013 1.00 63.11 C ATOM 66 C SER A 4 9.520 5.768 -9.769 1.00 24.41 C ATOM 67 O SER A 4 8.620 6.574 -9.533 1.00 65.30 O ATOM 68 CB SER A 4 9.793 3.291 -10.000 1.00 52.53 C ATOM 69 OG SER A 4 11.094 3.308 -10.562 1.00 12.31 O ATOM 0 H SER A 4 7.880 3.393 -8.451 1.00 21.10 H new ATOM 0 HA SER A 4 10.462 4.484 -8.342 1.00 63.11 H new ATOM 0 HB2 SER A 4 9.626 2.342 -9.491 1.00 52.53 H new ATOM 0 HB3 SER A 4 9.050 3.362 -10.794 1.00 52.53 H new ATOM 0 HG SER A 4 11.072 2.894 -11.450 1.00 12.31 H new ATOM 75 N TRP A 5 10.465 5.983 -10.678 1.00 35.23 N ATOM 76 CA TRP A 5 10.498 7.208 -11.469 1.00 64.40 C ATOM 77 C TRP A 5 9.646 7.068 -12.726 1.00 25.43 C ATOM 78 O TRP A 5 8.568 7.653 -12.824 1.00 32.52 O ATOM 79 CB TRP A 5 11.939 7.553 -11.850 1.00 52.23 C ATOM 80 CG TRP A 5 12.035 8.555 -12.960 1.00 43.54 C ATOM 81 CD1 TRP A 5 11.375 9.748 -13.048 1.00 23.14 C ATOM 82 CD2 TRP A 5 12.837 8.451 -14.142 1.00 2.11 C ATOM 83 NE1 TRP A 5 11.719 10.391 -14.212 1.00 53.23 N ATOM 84 CE2 TRP A 5 12.615 9.617 -14.901 1.00 33.13 C ATOM 85 CE3 TRP A 5 13.723 7.488 -14.632 1.00 31.33 C ATOM 86 CZ2 TRP A 5 13.245 9.842 -16.122 1.00 22.35 C ATOM 87 CZ3 TRP A 5 14.348 7.712 -15.844 1.00 13.13 C ATOM 88 CH2 TRP A 5 14.107 8.882 -16.577 1.00 63.42 C ATOM 0 H TRP A 5 11.217 5.326 -10.885 1.00 35.23 H new ATOM 0 HA TRP A 5 10.086 8.015 -10.862 1.00 64.40 H new ATOM 0 HB2 TRP A 5 12.456 7.942 -10.973 1.00 52.23 H new ATOM 0 HB3 TRP A 5 12.457 6.641 -12.147 1.00 52.23 H new ATOM 0 HD1 TRP A 5 10.684 10.129 -12.311 1.00 23.14 H new ATOM 0 HE1 TRP A 5 11.365 11.298 -14.515 1.00 53.23 H new ATOM 0 HE3 TRP A 5 13.916 6.584 -14.073 1.00 31.33 H new ATOM 0 HZ2 TRP A 5 13.060 10.742 -16.690 1.00 22.35 H new ATOM 0 HZ3 TRP A 5 15.033 6.973 -16.233 1.00 13.13 H new ATOM 0 HH2 TRP A 5 14.612 9.029 -17.520 1.00 63.42 H new ATOM 99 N SER A 6 10.137 6.289 -13.685 1.00 23.25 N ATOM 100 CA SER A 6 9.422 6.075 -14.937 1.00 14.20 C ATOM 101 C SER A 6 8.331 5.022 -14.767 1.00 24.52 C ATOM 102 O SER A 6 7.147 5.243 -14.741 1.00 23.41 O ATOM 103 CB SER A 6 10.394 5.646 -16.038 1.00 12.34 C ATOM 104 OG SER A 6 11.238 4.599 -15.593 1.00 30.33 O ATOM 0 H SER A 6 11.027 5.796 -13.618 1.00 23.25 H new ATOM 0 HA SER A 6 8.953 7.016 -15.224 1.00 14.20 H new ATOM 0 HB2 SER A 6 9.834 5.319 -16.914 1.00 12.34 H new ATOM 0 HB3 SER A 6 10.999 6.499 -16.346 1.00 12.34 H new ATOM 0 HG SER A 6 11.849 4.342 -16.315 1.00 30.33 H new HETATM 110 N DAB A 7 8.756 3.734 -14.636 1.00 4.53 N HETATM 111 CA DAB A 7 7.869 2.595 -14.358 1.00 12.32 C HETATM 112 C DAB A 7 8.437 1.714 -13.251 1.00 40.44 C HETATM 113 O DAB A 7 9.457 1.946 -12.654 1.00 24.41 O HETATM 114 CB DAB A 7 7.626 1.760 -15.642 1.00 43.31 C HETATM 115 CG DAB A 7 6.207 1.190 -15.894 1.00 43.24 C HETATM 116 ND DAB A 7 5.107 2.186 -15.577 1.00 24.13 N HETATM 0 HG3 DAB A 7 6.124 0.884 -16.937 1.00 43.24 H new HETATM 0 HG2 DAB A 7 6.067 0.296 -15.287 1.00 43.24 H new HETATM 0 HD2 DAB A 7 4.129 1.924 -15.704 1.00 24.13 H new HETATM 0 HD1 DAB A 7 5.345 3.118 -15.237 1.00 24.13 H new HETATM 0 HB3 DAB A 7 7.890 2.382 -16.497 1.00 43.31 H new HETATM 0 HB2 DAB A 7 8.323 0.922 -15.630 1.00 43.31 H new HETATM 0 HA DAB A 7 6.913 2.994 -14.018 1.00 12.32 H new HETATM 0 H DAB A 7 9.622 3.846 -14.109 1.00 4.53 H new HETATM 126 N 4FO A 8 7.727 0.600 -12.921 1.00 3.32 N HETATM 127 CA 4FO A 8 8.067 -0.295 -11.804 1.00 53.14 C HETATM 128 C 4FO A 8 7.837 0.391 -10.463 1.00 21.44 C HETATM 129 O 4FO A 8 7.498 1.574 -10.426 1.00 34.50 O HETATM 130 CB 4FO A 8 7.249 -1.610 -11.886 1.00 24.53 C HETATM 131 CG 4FO A 8 7.543 -2.591 -13.050 1.00 2.24 C HETATM 132 NZ 4FO A 8 6.419 -3.584 -13.281 1.00 44.43 N ATOM 142 N PHE A 9 8.029 -0.341 -9.370 1.00 1.33 N ATOM 143 CA PHE A 9 7.847 0.217 -8.035 1.00 11.12 C ATOM 144 C PHE A 9 9.178 0.302 -7.294 1.00 44.04 C ATOM 145 O PHE A 9 10.206 -0.157 -7.791 1.00 44.22 O ATOM 146 CB PHE A 9 6.859 -0.633 -7.234 1.00 75.31 C ATOM 147 CG PHE A 9 5.636 -1.026 -8.014 1.00 2.50 C ATOM 148 CD1 PHE A 9 4.992 -0.106 -8.826 1.00 62.34 C ATOM 149 CD2 PHE A 9 5.132 -2.313 -7.935 1.00 74.50 C ATOM 150 CE1 PHE A 9 3.867 -0.464 -9.544 1.00 71.54 C ATOM 151 CE2 PHE A 9 4.007 -2.678 -8.651 1.00 52.41 C ATOM 152 CZ PHE A 9 3.374 -1.752 -9.458 1.00 3.04 C ATOM 0 H PHE A 9 8.310 -1.321 -9.383 1.00 1.33 H new ATOM 0 HA PHE A 9 7.446 1.225 -8.142 1.00 11.12 H new ATOM 0 HB2 PHE A 9 7.365 -1.534 -6.888 1.00 75.31 H new ATOM 0 HB3 PHE A 9 6.552 -0.079 -6.347 1.00 75.31 H new ATOM 0 HD1 PHE A 9 5.374 0.902 -8.898 1.00 62.34 H new ATOM 0 HD2 PHE A 9 5.624 -3.041 -7.306 1.00 74.50 H new ATOM 0 HE1 PHE A 9 3.373 0.263 -10.172 1.00 71.54 H new ATOM 0 HE2 PHE A 9 3.624 -3.685 -8.580 1.00 52.41 H new ATOM 0 HZ PHE A 9 2.496 -2.034 -10.020 1.00 3.04 H new ATOM 162 N GLU A 10 9.150 0.893 -6.104 1.00 21.22 N ATOM 163 CA GLU A 10 10.355 1.039 -5.296 1.00 10.24 C ATOM 164 C GLU A 10 10.138 0.486 -3.890 1.00 60.43 C ATOM 165 O GLU A 10 11.031 -0.131 -3.309 1.00 3.42 O ATOM 166 CB GLU A 10 10.768 2.510 -5.218 1.00 1.41 C ATOM 167 CG GLU A 10 11.655 2.955 -6.369 1.00 11.23 C ATOM 168 CD GLU A 10 13.025 2.306 -6.334 1.00 51.12 C ATOM 169 OE1 GLU A 10 13.473 1.927 -5.232 1.00 5.22 O ATOM 170 OE2 GLU A 10 13.648 2.177 -7.408 1.00 43.33 O ATOM 0 H GLU A 10 8.307 1.278 -5.678 1.00 21.22 H new ATOM 0 HA GLU A 10 11.152 0.469 -5.773 1.00 10.24 H new ATOM 0 HB2 GLU A 10 9.872 3.130 -5.200 1.00 1.41 H new ATOM 0 HB3 GLU A 10 11.293 2.682 -4.278 1.00 1.41 H new ATOM 0 HG2 GLU A 10 11.167 2.714 -7.313 1.00 11.23 H new ATOM 0 HG3 GLU A 10 11.769 4.039 -6.337 1.00 11.23 H new ATOM 177 N VAL A 11 8.945 0.710 -3.350 1.00 14.43 N ATOM 178 CA VAL A 11 8.609 0.234 -2.013 1.00 52.41 C ATOM 179 C VAL A 11 8.730 -1.283 -1.924 1.00 10.35 C ATOM 180 O VAL A 11 8.983 -1.892 -0.917 1.00 55.52 O ATOM 181 CB VAL A 11 7.181 0.649 -1.612 1.00 74.11 C ATOM 182 CG1 VAL A 11 7.089 2.158 -1.445 1.00 25.02 C ATOM 183 CG2 VAL A 11 6.175 0.157 -2.641 1.00 74.45 C ATOM 0 H VAL A 11 8.194 1.218 -3.818 1.00 14.43 H new ATOM 0 HA VAL A 11 9.319 0.693 -1.325 1.00 52.41 H new ATOM 0 HB VAL A 11 6.943 0.187 -0.654 1.00 74.11 H new ATOM 0 HG11 VAL A 11 6.073 2.431 -1.162 1.00 25.02 H new ATOM 0 HG12 VAL A 11 7.782 2.481 -0.668 1.00 25.02 H new ATOM 0 HG13 VAL A 11 7.347 2.645 -2.386 1.00 25.02 H new ATOM 0 HG21 VAL A 11 5.171 0.459 -2.342 1.00 74.45 H new ATOM 0 HG22 VAL A 11 6.409 0.589 -3.614 1.00 74.45 H new ATOM 0 HG23 VAL A 11 6.223 -0.930 -2.706 1.00 74.45 H new HETATM 193 N 28J A 12 8.534 -1.970 -3.081 1.00 54.14 N HETATM 194 CA 28J A 12 8.502 -3.436 -3.163 1.00 4.23 C HETATM 195 CB 28J A 12 8.599 -3.909 -4.632 1.00 3.03 C HETATM 196 CG2 28J A 12 7.254 -3.733 -5.357 1.00 10.11 C HETATM 197 CG1 28J A 12 9.747 -3.180 -5.361 1.00 41.43 C HETATM 198 CD1 28J A 12 11.117 -3.345 -4.690 1.00 41.31 C HETATM 199 C 28J A 12 7.294 -4.015 -2.426 1.00 52.44 C HETATM 200 O 28J A 12 7.337 -5.114 -1.876 1.00 21.24 O ATOM 212 N ALA A 13 6.209 -3.247 -2.426 1.00 73.31 N ATOM 213 CA ALA A 13 4.978 -3.664 -1.765 1.00 24.41 C ATOM 214 C ALA A 13 5.245 -4.086 -0.324 1.00 3.11 C ATOM 215 O ALA A 13 4.545 -4.938 0.223 1.00 34.24 O ATOM 216 CB ALA A 13 4.324 -4.801 -2.537 1.00 14.45 C ATOM 0 H ALA A 13 6.157 -2.333 -2.876 1.00 73.31 H new ATOM 0 HA ALA A 13 4.298 -2.813 -1.747 1.00 24.41 H new ATOM 0 HB1 ALA A 13 3.406 -5.103 -2.033 1.00 14.45 H new ATOM 0 HB2 ALA A 13 4.090 -4.467 -3.548 1.00 14.45 H new ATOM 0 HB3 ALA A 13 5.007 -5.649 -2.584 1.00 14.45 H new TER 222 ALA A 13