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 USER MOD Single : A 6 SER OG : rot 180:sc=-0.000743 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 6.536 3.954 -6.083 1.00 24.23 N ATOM 58 CA GLY A 3 5.978 3.863 -7.419 1.00 32.00 C ATOM 59 C GLY A 3 6.651 4.809 -8.394 1.00 74.51 C ATOM 60 O GLY A 3 6.017 5.724 -8.919 1.00 10.21 O ATOM 0 HA2 GLY A 3 6.078 2.840 -7.782 1.00 32.00 H new ATOM 0 HA3 GLY A 3 4.911 4.085 -7.380 1.00 32.00 H new ATOM 64 N SER A 4 7.939 4.588 -8.636 1.00 52.35 N ATOM 65 CA SER A 4 8.700 5.432 -9.551 1.00 33.50 C ATOM 66 C SER A 4 8.200 5.268 -10.983 1.00 41.53 C ATOM 67 O SER A 4 7.605 4.249 -11.332 1.00 61.12 O ATOM 68 CB SER A 4 10.189 5.088 -9.476 1.00 34.11 C ATOM 69 OG SER A 4 10.961 5.998 -10.240 1.00 22.24 O ATOM 0 H SER A 4 8.477 3.833 -8.212 1.00 52.35 H new ATOM 0 HA SER A 4 8.559 6.471 -9.252 1.00 33.50 H new ATOM 0 HB2 SER A 4 10.519 5.109 -8.437 1.00 34.11 H new ATOM 0 HB3 SER A 4 10.350 4.074 -9.841 1.00 34.11 H new ATOM 0 HG SER A 4 11.909 5.758 -10.175 1.00 22.24 H new ATOM 75 N TRP A 5 8.447 6.280 -11.807 1.00 55.25 N ATOM 76 CA TRP A 5 8.022 6.250 -13.203 1.00 11.05 C ATOM 77 C TRP A 5 9.096 5.625 -14.085 1.00 64.42 C ATOM 78 O TRP A 5 8.946 4.498 -14.559 1.00 14.44 O ATOM 79 CB TRP A 5 7.703 7.664 -13.691 1.00 11.14 C ATOM 80 CG TRP A 5 7.632 7.775 -15.184 1.00 11.24 C ATOM 81 CD1 TRP A 5 6.929 6.969 -16.033 1.00 24.10 C ATOM 82 CD2 TRP A 5 8.290 8.748 -16.003 1.00 34.03 C ATOM 83 NE1 TRP A 5 7.111 7.382 -17.331 1.00 32.11 N ATOM 84 CE2 TRP A 5 7.940 8.472 -17.339 1.00 63.12 C ATOM 85 CE3 TRP A 5 9.138 9.826 -15.737 1.00 53.44 C ATOM 86 CZ2 TRP A 5 8.412 9.235 -18.404 1.00 74.12 C ATOM 87 CZ3 TRP A 5 9.605 10.583 -16.796 1.00 32.54 C ATOM 88 CH2 TRP A 5 9.241 10.285 -18.115 1.00 75.34 C ATOM 0 H TRP A 5 8.939 7.131 -11.534 1.00 55.25 H new ATOM 0 HA TRP A 5 7.122 5.639 -13.270 1.00 11.05 H new ATOM 0 HB2 TRP A 5 6.752 7.982 -13.265 1.00 11.14 H new ATOM 0 HB3 TRP A 5 8.464 8.350 -13.319 1.00 11.14 H new ATOM 0 HD1 TRP A 5 6.320 6.131 -15.729 1.00 24.10 H new ATOM 0 HE1 TRP A 5 6.696 6.947 -18.155 1.00 32.11 H new ATOM 0 HE3 TRP A 5 9.424 10.064 -14.723 1.00 53.44 H new ATOM 0 HZ2 TRP A 5 8.134 9.006 -19.422 1.00 74.12 H new ATOM 0 HZ3 TRP A 5 10.262 11.418 -16.602 1.00 32.54 H new ATOM 0 HH2 TRP A 5 9.622 10.896 -18.920 1.00 75.34 H new ATOM 99 N SER A 6 10.181 6.362 -14.302 1.00 71.24 N ATOM 100 CA SER A 6 11.279 5.880 -15.132 1.00 22.23 C ATOM 101 C SER A 6 12.130 4.867 -14.371 1.00 72.35 C ATOM 102 O SER A 6 13.273 5.034 -14.029 1.00 52.53 O ATOM 103 CB SER A 6 12.150 7.050 -15.592 1.00 40.34 C ATOM 104 OG SER A 6 13.265 6.594 -16.338 1.00 23.31 O ATOM 0 H SER A 6 10.323 7.295 -13.915 1.00 71.24 H new ATOM 0 HA SER A 6 10.853 5.388 -16.006 1.00 22.23 H new ATOM 0 HB2 SER A 6 11.556 7.732 -16.200 1.00 40.34 H new ATOM 0 HB3 SER A 6 12.495 7.614 -14.725 1.00 40.34 H new ATOM 0 HG SER A 6 13.805 7.361 -16.622 1.00 23.31 H new ATOM 142 N PHE A 9 7.616 -0.085 -10.506 1.00 52.03 N ATOM 143 CA PHE A 9 6.930 0.088 -9.231 1.00 24.32 C ATOM 144 C PHE A 9 7.864 -0.225 -8.065 1.00 40.20 C ATOM 145 O PHE A 9 8.576 -1.228 -8.079 1.00 63.12 O ATOM 146 CB PHE A 9 5.695 -0.813 -9.165 1.00 43.03 C ATOM 147 CG PHE A 9 4.845 -0.756 -10.402 1.00 44.24 C ATOM 148 CD1 PHE A 9 4.509 0.462 -10.972 1.00 70.31 C ATOM 149 CD2 PHE A 9 4.383 -1.919 -10.996 1.00 23.30 C ATOM 150 CE1 PHE A 9 3.726 0.517 -12.110 1.00 4.01 C ATOM 151 CE2 PHE A 9 3.601 -1.870 -12.134 1.00 73.22 C ATOM 152 CZ PHE A 9 3.273 -0.650 -12.692 1.00 73.34 C ATOM 0 HA PHE A 9 6.616 1.129 -9.154 1.00 24.32 H new ATOM 0 HB2 PHE A 9 6.014 -1.842 -9.000 1.00 43.03 H new ATOM 0 HB3 PHE A 9 5.091 -0.525 -8.305 1.00 43.03 H new ATOM 0 HD1 PHE A 9 4.863 1.378 -10.522 1.00 70.31 H new ATOM 0 HD2 PHE A 9 4.637 -2.876 -10.564 1.00 23.30 H new ATOM 0 HE1 PHE A 9 3.469 1.472 -12.543 1.00 4.01 H new ATOM 0 HE2 PHE A 9 3.247 -2.784 -12.587 1.00 73.22 H new ATOM 0 HZ PHE A 9 2.663 -0.609 -13.582 1.00 73.34 H new ATOM 162 N GLU A 10 7.854 0.643 -7.058 1.00 23.22 N ATOM 163 CA GLU A 10 8.701 0.460 -5.885 1.00 1.01 C ATOM 164 C GLU A 10 7.881 0.553 -4.602 1.00 33.14 C ATOM 165 O GLU A 10 8.401 0.903 -3.542 1.00 65.34 O ATOM 166 CB GLU A 10 9.817 1.506 -5.866 1.00 45.33 C ATOM 167 CG GLU A 10 11.093 1.024 -5.197 1.00 21.53 C ATOM 168 CD GLU A 10 11.931 0.143 -6.103 1.00 75.34 C ATOM 169 OE1 GLU A 10 12.304 0.606 -7.201 1.00 64.42 O ATOM 170 OE2 GLU A 10 12.212 -1.010 -5.714 1.00 62.23 O ATOM 0 H GLU A 10 7.270 1.479 -7.031 1.00 23.22 H new ATOM 0 HA GLU A 10 9.145 -0.534 -5.941 1.00 1.01 H new ATOM 0 HB2 GLU A 10 10.043 1.802 -6.890 1.00 45.33 H new ATOM 0 HB3 GLU A 10 9.460 2.396 -5.349 1.00 45.33 H new ATOM 0 HG2 GLU A 10 11.684 1.886 -4.887 1.00 21.53 H new ATOM 0 HG3 GLU A 10 10.838 0.471 -4.293 1.00 21.53 H new ATOM 177 N VAL A 11 6.593 0.238 -4.705 1.00 65.40 N ATOM 178 CA VAL A 11 5.700 0.285 -3.554 1.00 30.52 C ATOM 179 C VAL A 11 6.176 -0.653 -2.450 1.00 72.52 C ATOM 180 O VAL A 11 6.008 -0.468 -1.274 1.00 1.34 O ATOM 181 CB VAL A 11 4.259 -0.092 -3.946 1.00 52.41 C ATOM 182 CG1 VAL A 11 3.609 1.034 -4.737 1.00 24.03 C ATOM 183 CG2 VAL A 11 4.245 -1.389 -4.740 1.00 73.02 C ATOM 0 H VAL A 11 6.145 -0.052 -5.574 1.00 65.40 H new ATOM 0 HA VAL A 11 5.712 1.311 -3.186 1.00 30.52 H new ATOM 0 HB VAL A 11 3.681 -0.245 -3.035 1.00 52.41 H new ATOM 0 HG11 VAL A 11 2.591 0.750 -5.005 1.00 24.03 H new ATOM 0 HG12 VAL A 11 3.585 1.939 -4.129 1.00 24.03 H new ATOM 0 HG13 VAL A 11 4.184 1.221 -5.644 1.00 24.03 H new ATOM 0 HG21 VAL A 11 3.219 -1.640 -5.009 1.00 73.02 H new ATOM 0 HG22 VAL A 11 4.838 -1.267 -5.647 1.00 73.02 H new ATOM 0 HG23 VAL A 11 4.668 -2.191 -4.135 1.00 73.02 H new