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 180:sc= 0.253 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0125 USER MOD ----------------------------------------------------------------- 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 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 11.190 2.560 -11.188 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 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 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