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= -0.0416 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 5.801 4.689 -5.439 1.00 13.33 N ATOM 58 CA GLY A 3 5.126 5.466 -6.462 1.00 70.01 C ATOM 59 C GLY A 3 6.096 6.179 -7.383 1.00 63.31 C ATOM 60 O GLY A 3 6.298 7.388 -7.268 1.00 74.42 O ATOM 0 HA2 GLY A 3 4.487 4.808 -7.051 1.00 70.01 H new ATOM 0 HA3 GLY A 3 4.475 6.200 -5.986 1.00 70.01 H new ATOM 64 N SER A 4 6.701 5.428 -8.299 1.00 14.23 N ATOM 65 CA SER A 4 7.660 5.995 -9.240 1.00 33.33 C ATOM 66 C SER A 4 7.059 6.085 -10.639 1.00 62.54 C ATOM 67 O SER A 4 6.070 5.419 -10.946 1.00 64.51 O ATOM 68 CB SER A 4 8.934 5.149 -9.273 1.00 3.24 C ATOM 69 OG SER A 4 9.910 5.730 -10.121 1.00 11.04 O ATOM 0 H SER A 4 6.544 4.426 -8.409 1.00 14.23 H new ATOM 0 HA SER A 4 7.910 7.002 -8.905 1.00 33.33 H new ATOM 0 HB2 SER A 4 9.336 5.051 -8.264 1.00 3.24 H new ATOM 0 HB3 SER A 4 8.698 4.143 -9.621 1.00 3.24 H new ATOM 0 HG SER A 4 10.715 5.171 -10.124 1.00 11.04 H new ATOM 75 N TRP A 5 7.664 6.912 -11.483 1.00 42.44 N ATOM 76 CA TRP A 5 7.190 7.090 -12.851 1.00 52.31 C ATOM 77 C TRP A 5 7.854 6.091 -13.792 1.00 2.20 C ATOM 78 O TRP A 5 7.222 5.138 -14.247 1.00 10.10 O ATOM 79 CB TRP A 5 7.465 8.518 -13.326 1.00 73.25 C ATOM 80 CG TRP A 5 7.361 8.679 -14.813 1.00 5.20 C ATOM 81 CD1 TRP A 5 6.338 8.260 -15.614 1.00 33.03 C ATOM 82 CD2 TRP A 5 8.319 9.302 -15.676 1.00 10.52 C ATOM 83 NE1 TRP A 5 6.601 8.585 -16.923 1.00 1.15 N ATOM 84 CE2 TRP A 5 7.810 9.226 -16.987 1.00 50.01 C ATOM 85 CE3 TRP A 5 9.556 9.919 -15.468 1.00 55.44 C ATOM 86 CZ2 TRP A 5 8.496 9.742 -18.083 1.00 3.31 C ATOM 87 CZ3 TRP A 5 10.236 10.431 -16.557 1.00 54.11 C ATOM 88 CH2 TRP A 5 9.705 10.341 -17.851 1.00 32.13 C ATOM 0 H TRP A 5 8.484 7.470 -11.245 1.00 42.44 H new ATOM 0 HA TRP A 5 6.115 6.911 -12.863 1.00 52.31 H new ATOM 0 HB2 TRP A 5 6.760 9.196 -12.844 1.00 73.25 H new ATOM 0 HB3 TRP A 5 8.463 8.815 -13.004 1.00 73.25 H new ATOM 0 HD1 TRP A 5 5.452 7.748 -15.269 1.00 33.03 H new ATOM 0 HE1 TRP A 5 5.995 8.382 -17.718 1.00 1.15 H new ATOM 0 HE3 TRP A 5 9.973 9.994 -14.475 1.00 55.44 H new ATOM 0 HZ2 TRP A 5 8.089 9.672 -19.081 1.00 3.31 H new ATOM 0 HZ3 TRP A 5 11.193 10.909 -16.408 1.00 54.11 H new ATOM 0 HH2 TRP A 5 10.260 10.752 -18.681 1.00 32.13 H new ATOM 99 N SER A 6 9.132 6.315 -14.080 1.00 4.34 N ATOM 100 CA SER A 6 9.881 5.436 -14.970 1.00 22.13 C ATOM 101 C SER A 6 10.120 4.078 -14.317 1.00 33.40 C ATOM 102 O SER A 6 9.897 3.811 -13.164 1.00 33.45 O ATOM 103 CB SER A 6 11.219 6.075 -15.346 1.00 40.41 C ATOM 104 OG SER A 6 11.909 5.289 -16.302 1.00 3.02 O ATOM 0 H SER A 6 9.671 7.098 -13.710 1.00 4.34 H new ATOM 0 HA SER A 6 9.291 5.287 -15.874 1.00 22.13 H new ATOM 0 HB2 SER A 6 11.048 7.074 -15.747 1.00 40.41 H new ATOM 0 HB3 SER A 6 11.834 6.190 -14.453 1.00 40.41 H new ATOM 0 HG SER A 6 12.760 5.720 -16.527 1.00 3.02 H new ATOM 142 N PHE A 9 7.877 -1.048 -10.610 1.00 52.44 N ATOM 143 CA PHE A 9 7.305 -0.502 -9.385 1.00 33.32 C ATOM 144 C PHE A 9 8.350 -0.445 -8.275 1.00 64.00 C ATOM 145 O PHE A 9 9.177 -1.346 -8.141 1.00 65.21 O ATOM 146 CB PHE A 9 6.112 -1.347 -8.934 1.00 34.43 C ATOM 147 CG PHE A 9 5.130 -1.634 -10.034 1.00 22.41 C ATOM 148 CD1 PHE A 9 4.710 -0.626 -10.886 1.00 12.33 C ATOM 149 CD2 PHE A 9 4.629 -2.913 -10.217 1.00 14.13 C ATOM 150 CE1 PHE A 9 3.806 -0.887 -11.898 1.00 62.13 C ATOM 151 CE2 PHE A 9 3.725 -3.180 -11.228 1.00 20.51 C ATOM 152 CZ PHE A 9 3.314 -2.166 -12.070 1.00 62.25 C ATOM 0 HA PHE A 9 6.966 0.513 -9.593 1.00 33.32 H new ATOM 0 HB2 PHE A 9 6.478 -2.291 -8.529 1.00 34.43 H new ATOM 0 HB3 PHE A 9 5.597 -0.831 -8.124 1.00 34.43 H new ATOM 0 HD1 PHE A 9 5.093 0.375 -10.758 1.00 12.33 H new ATOM 0 HD2 PHE A 9 4.949 -3.710 -9.562 1.00 14.13 H new ATOM 0 HE1 PHE A 9 3.484 -0.092 -12.554 1.00 62.13 H new ATOM 0 HE2 PHE A 9 3.341 -4.181 -11.359 1.00 20.51 H new ATOM 0 HZ PHE A 9 2.609 -2.373 -12.862 1.00 62.25 H new ATOM 162 N GLU A 10 8.306 0.622 -7.483 1.00 21.42 N ATOM 163 CA GLU A 10 9.251 0.797 -6.386 1.00 15.23 C ATOM 164 C GLU A 10 8.521 1.131 -5.088 1.00 33.02 C ATOM 165 O GLU A 10 8.827 2.124 -4.428 1.00 10.11 O ATOM 166 CB GLU A 10 10.253 1.904 -6.719 1.00 24.31 C ATOM 167 CG GLU A 10 11.511 1.862 -5.867 1.00 61.12 C ATOM 168 CD GLU A 10 12.568 0.932 -6.432 1.00 55.32 C ATOM 169 OE1 GLU A 10 13.368 1.386 -7.277 1.00 13.15 O ATOM 170 OE2 GLU A 10 12.594 -0.250 -6.029 1.00 52.51 O ATOM 0 H GLU A 10 7.627 1.377 -7.580 1.00 21.42 H new ATOM 0 HA GLU A 10 9.789 -0.141 -6.250 1.00 15.23 H new ATOM 0 HB2 GLU A 10 10.533 1.825 -7.770 1.00 24.31 H new ATOM 0 HB3 GLU A 10 9.769 2.872 -6.590 1.00 24.31 H new ATOM 0 HG2 GLU A 10 11.924 2.868 -5.785 1.00 61.12 H new ATOM 0 HG3 GLU A 10 11.252 1.541 -4.858 1.00 61.12 H new ATOM 177 N VAL A 11 7.553 0.294 -4.728 1.00 32.12 N ATOM 178 CA VAL A 11 6.779 0.499 -3.509 1.00 70.32 C ATOM 179 C VAL A 11 7.142 -0.534 -2.448 1.00 1.53 C ATOM 180 O VAL A 11 7.151 -0.324 -1.263 1.00 71.11 O ATOM 181 CB VAL A 11 5.266 0.424 -3.786 1.00 73.41 C ATOM 182 CG1 VAL A 11 4.798 1.662 -4.535 1.00 14.23 C ATOM 183 CG2 VAL A 11 4.929 -0.839 -4.565 1.00 31.13 C ATOM 0 H VAL A 11 7.286 -0.532 -5.263 1.00 32.12 H new ATOM 0 HA VAL A 11 7.025 1.495 -3.141 1.00 70.32 H new ATOM 0 HB VAL A 11 4.741 0.386 -2.831 1.00 73.41 H new ATOM 0 HG11 VAL A 11 3.726 1.591 -4.722 1.00 14.23 H new ATOM 0 HG12 VAL A 11 5.004 2.549 -3.936 1.00 14.23 H new ATOM 0 HG13 VAL A 11 5.328 1.735 -5.485 1.00 14.23 H new ATOM 0 HG21 VAL A 11 3.856 -0.876 -4.752 1.00 31.13 H new ATOM 0 HG22 VAL A 11 5.463 -0.834 -5.515 1.00 31.13 H new ATOM 0 HG23 VAL A 11 5.227 -1.714 -3.987 1.00 31.13 H new