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 H : A 7 DAB N : A 6 SER C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0.22 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 2.134 2.575 -1.810 1.00 74.22 N HETATM 2 CA 4N3 A 1 1.626 3.917 -2.066 1.00 0.33 C HETATM 3 CB 4N3 A 1 0.285 3.876 -2.821 1.00 52.14 C HETATM 4 CG1 4N3 A 1 0.491 3.393 -4.249 1.00 42.15 C HETATM 5 CG2 4N3 A 1 -0.379 5.245 -2.804 1.00 35.32 C HETATM 6 C 4N3 A 1 2.625 4.739 -2.870 1.00 41.53 C HETATM 7 O 4N3 A 1 2.339 5.556 -3.709 1.00 71.30 O HETATM 8 CO1 4N3 A 1 2.268 2.102 -0.575 1.00 15.31 C HETATM 9 O2 4N3 A 1 2.403 2.830 0.409 1.00 73.11 O HETATM 10 CD 4N3 A 1 2.244 0.570 -0.422 1.00 34.12 C HETATM 11 CE 4N3 A 1 2.483 0.197 1.053 1.00 1.22 C HETATM 12 CF 4N3 A 1 1.238 0.562 1.884 1.00 41.31 C HETATM 13 CH 4N3 A 1 1.406 0.030 3.319 1.00 22.10 C HETATM 14 CI 4N3 A 1 0.858 -1.407 3.402 1.00 71.34 C HETATM 15 CJ 4N3 A 1 0.697 -1.809 4.879 1.00 34.15 C HETATM 16 CK 4N3 A 1 2.054 -2.278 5.435 1.00 5.43 C HETATM 41 N 4FO A 2 3.941 4.517 -2.601 1.00 62.42 N HETATM 42 CA 4FO A 2 5.047 5.283 -3.194 1.00 4.43 C HETATM 43 C 4FO A 2 5.101 5.090 -4.705 1.00 3.24 C HETATM 44 O 4FO A 2 4.152 4.574 -5.293 1.00 22.11 O HETATM 45 CB 4FO A 2 4.921 6.790 -2.846 1.00 63.40 C HETATM 46 CG 4FO A 2 4.328 7.182 -1.469 1.00 75.21 C HETATM 47 NZ 4FO A 2 4.061 8.670 -1.345 1.00 53.32 N ATOM 57 N GLY A 3 6.206 5.492 -5.327 1.00 13.04 N ATOM 58 CA GLY A 3 6.347 5.337 -6.763 1.00 35.04 C ATOM 59 C GLY A 3 7.622 5.963 -7.291 1.00 52.21 C ATOM 60 O GLY A 3 7.826 7.171 -7.167 1.00 22.33 O ATOM 0 H GLY A 3 7.005 5.922 -4.862 1.00 13.04 H new ATOM 0 HA2 GLY A 3 6.336 4.276 -7.014 1.00 35.04 H new ATOM 0 HA3 GLY A 3 5.490 5.791 -7.260 1.00 35.04 H new ATOM 64 N SER A 4 8.483 5.140 -7.881 1.00 52.44 N ATOM 65 CA SER A 4 9.748 5.620 -8.426 1.00 32.12 C ATOM 66 C SER A 4 9.517 6.456 -9.681 1.00 71.20 C ATOM 67 O SER A 4 8.382 6.805 -10.008 1.00 24.45 O ATOM 68 CB SER A 4 10.669 4.441 -8.747 1.00 13.15 C ATOM 69 OG SER A 4 12.000 4.878 -8.962 1.00 33.44 O ATOM 0 H SER A 4 8.328 4.138 -7.994 1.00 52.44 H new ATOM 0 HA SER A 4 10.224 6.250 -7.674 1.00 32.12 H new ATOM 0 HB2 SER A 4 10.646 3.724 -7.927 1.00 13.15 H new ATOM 0 HB3 SER A 4 10.305 3.922 -9.634 1.00 13.15 H new ATOM 0 HG SER A 4 12.569 4.106 -9.164 1.00 33.44 H new ATOM 75 N TRP A 5 10.601 6.773 -10.380 1.00 14.21 N ATOM 76 CA TRP A 5 10.517 7.568 -11.600 1.00 3.42 C ATOM 77 C TRP A 5 10.261 6.680 -12.812 1.00 54.32 C ATOM 78 O TRP A 5 9.161 6.671 -13.365 1.00 14.23 O ATOM 79 CB TRP A 5 11.806 8.367 -11.801 1.00 50.41 C ATOM 80 CG TRP A 5 11.962 8.902 -13.193 1.00 22.13 C ATOM 81 CD1 TRP A 5 11.032 9.593 -13.914 1.00 54.53 C ATOM 82 CD2 TRP A 5 13.118 8.786 -14.030 1.00 54.43 C ATOM 83 NE1 TRP A 5 11.539 9.915 -15.150 1.00 71.12 N ATOM 84 CE2 TRP A 5 12.817 9.432 -15.246 1.00 22.13 C ATOM 85 CE3 TRP A 5 14.377 8.203 -13.871 1.00 62.43 C ATOM 86 CZ2 TRP A 5 13.731 9.507 -16.294 1.00 14.22 C ATOM 87 CZ3 TRP A 5 15.283 8.278 -14.913 1.00 35.15 C ATOM 88 CH2 TRP A 5 14.956 8.927 -16.111 1.00 22.22 C ATOM 0 H TRP A 5 11.547 6.492 -10.123 1.00 14.21 H new ATOM 0 HA TRP A 5 9.681 8.259 -11.497 1.00 3.42 H new ATOM 0 HB2 TRP A 5 11.824 9.198 -11.096 1.00 50.41 H new ATOM 0 HB3 TRP A 5 12.660 7.731 -11.566 1.00 50.41 H new ATOM 0 HD1 TRP A 5 10.043 9.849 -13.565 1.00 54.53 H new ATOM 0 HE1 TRP A 5 11.044 10.430 -15.878 1.00 71.12 H new ATOM 0 HE3 TRP A 5 14.638 7.702 -12.950 1.00 62.43 H new ATOM 0 HZ2 TRP A 5 13.481 10.006 -17.219 1.00 14.22 H new ATOM 0 HZ3 TRP A 5 16.259 7.829 -14.802 1.00 35.15 H new ATOM 0 HH2 TRP A 5 15.686 8.970 -16.906 1.00 22.22 H new ATOM 99 N SER A 6 11.282 5.934 -13.221 1.00 50.40 N ATOM 100 CA SER A 6 11.167 5.045 -14.371 1.00 0.11 C ATOM 101 C SER A 6 10.104 3.978 -14.128 1.00 25.51 C ATOM 102 O SER A 6 9.532 3.790 -13.085 1.00 14.02 O ATOM 103 CB SER A 6 12.514 4.382 -14.666 1.00 51.34 C ATOM 104 OG SER A 6 12.600 3.985 -16.024 1.00 33.11 O ATOM 0 H SER A 6 12.198 5.928 -12.773 1.00 50.40 H new ATOM 0 HA SER A 6 10.868 5.642 -15.233 1.00 0.11 H new ATOM 0 HB2 SER A 6 13.323 5.075 -14.435 1.00 51.34 H new ATOM 0 HB3 SER A 6 12.644 3.513 -14.021 1.00 51.34 H new ATOM 0 HG SER A 6 13.470 3.566 -16.188 1.00 33.11 H new HETATM 110 N DAB A 7 9.796 3.185 -15.192 1.00 0.24 N HETATM 111 CA DAB A 7 8.879 2.037 -15.129 1.00 12.43 C HETATM 112 C DAB A 7 9.199 1.145 -13.936 1.00 35.54 C HETATM 113 O DAB A 7 10.225 1.192 -13.306 1.00 34.12 O HETATM 114 CB DAB A 7 8.930 1.219 -16.445 1.00 62.20 C HETATM 115 CG DAB A 7 8.592 1.939 -17.775 1.00 75.42 C HETATM 116 ND DAB A 7 7.608 3.079 -17.594 1.00 15.23 N HETATM 0 HG3 DAB A 7 9.510 2.325 -18.217 1.00 75.42 H new HETATM 0 HG2 DAB A 7 8.178 1.217 -18.479 1.00 75.42 H new HETATM 0 HD2 DAB A 7 7.310 3.628 -18.400 1.00 15.23 H new HETATM 0 HD1 DAB A 7 7.245 3.297 -16.666 1.00 15.23 H new HETATM 0 HB3 DAB A 7 9.933 0.803 -16.538 1.00 62.20 H new HETATM 0 HB2 DAB A 7 8.245 0.378 -16.340 1.00 62.20 H new HETATM 0 HA DAB A 7 7.868 2.425 -15.002 1.00 12.43 H new HETATM 0 H2 DAB A 7 9.703 3.872 -15.941 1.00 0.24 H new HETATM 126 N 4FO A 8 8.247 0.245 -13.563 1.00 33.04 N HETATM 127 CA 4FO A 8 8.340 -0.610 -12.370 1.00 30.40 C HETATM 128 C 4FO A 8 7.933 0.152 -11.115 1.00 14.42 C HETATM 129 O 4FO A 8 7.664 1.352 -11.184 1.00 35.12 O HETATM 130 CB 4FO A 8 7.469 -1.883 -12.535 1.00 53.34 C HETATM 131 CG 4FO A 8 7.849 -2.898 -13.643 1.00 34.21 C HETATM 132 NZ 4FO A 8 7.319 -2.505 -15.009 1.00 70.03 N ATOM 142 N PHE A 9 7.896 -0.532 -9.977 1.00 23.54 N ATOM 143 CA PHE A 9 7.529 0.100 -8.715 1.00 50.21 C ATOM 144 C PHE A 9 8.762 0.349 -7.852 1.00 45.21 C ATOM 145 O PHE A 9 9.894 0.200 -8.312 1.00 21.43 O ATOM 146 CB PHE A 9 6.528 -0.773 -7.955 1.00 4.33 C ATOM 147 CG PHE A 9 5.419 -1.303 -8.817 1.00 52.20 C ATOM 148 CD1 PHE A 9 4.769 -0.476 -9.719 1.00 44.34 C ATOM 149 CD2 PHE A 9 5.025 -2.628 -8.726 1.00 24.22 C ATOM 150 CE1 PHE A 9 3.748 -0.961 -10.513 1.00 54.14 C ATOM 151 CE2 PHE A 9 4.004 -3.119 -9.518 1.00 24.14 C ATOM 152 CZ PHE A 9 3.365 -2.284 -10.413 1.00 64.43 C ATOM 0 H PHE A 9 8.116 -1.525 -9.902 1.00 23.54 H new ATOM 0 HA PHE A 9 7.065 1.060 -8.940 1.00 50.21 H new ATOM 0 HB2 PHE A 9 7.059 -1.611 -7.504 1.00 4.33 H new ATOM 0 HB3 PHE A 9 6.097 -0.192 -7.139 1.00 4.33 H new ATOM 0 HD1 PHE A 9 5.064 0.560 -9.802 1.00 44.34 H new ATOM 0 HD2 PHE A 9 5.522 -3.285 -8.028 1.00 24.22 H new ATOM 0 HE1 PHE A 9 3.249 -0.306 -11.212 1.00 54.14 H new ATOM 0 HE2 PHE A 9 3.707 -4.154 -9.437 1.00 24.14 H new ATOM 0 HZ PHE A 9 2.567 -2.665 -11.034 1.00 64.43 H new ATOM 162 N GLU A 10 8.534 0.731 -6.599 1.00 73.43 N ATOM 163 CA GLU A 10 9.626 1.002 -5.673 1.00 24.05 C ATOM 164 C GLU A 10 9.309 0.457 -4.283 1.00 21.01 C ATOM 165 O GLU A 10 10.129 -0.226 -3.669 1.00 45.33 O ATOM 166 CB GLU A 10 9.896 2.506 -5.593 1.00 52.12 C ATOM 167 CG GLU A 10 11.370 2.855 -5.477 1.00 40.13 C ATOM 168 CD GLU A 10 12.010 2.276 -4.231 1.00 4.03 C ATOM 169 OE1 GLU A 10 11.574 2.635 -3.117 1.00 42.33 O ATOM 170 OE2 GLU A 10 12.948 1.463 -4.369 1.00 61.24 O ATOM 0 H GLU A 10 7.603 0.860 -6.203 1.00 73.43 H new ATOM 0 HA GLU A 10 10.518 0.499 -6.047 1.00 24.05 H new ATOM 0 HB2 GLU A 10 9.486 2.988 -6.481 1.00 52.12 H new ATOM 0 HB3 GLU A 10 9.365 2.917 -4.734 1.00 52.12 H new ATOM 0 HG2 GLU A 10 11.897 2.486 -6.357 1.00 40.13 H new ATOM 0 HG3 GLU A 10 11.483 3.939 -5.469 1.00 40.13 H new ATOM 177 N VAL A 11 8.113 0.764 -3.792 1.00 54.41 N ATOM 178 CA VAL A 11 7.686 0.306 -2.476 1.00 35.14 C ATOM 179 C VAL A 11 7.866 -1.201 -2.333 1.00 63.23 C ATOM 180 O VAL A 11 8.083 -1.770 -1.296 1.00 33.32 O ATOM 181 CB VAL A 11 6.211 0.663 -2.208 1.00 62.51 C ATOM 182 CG1 VAL A 11 6.064 2.150 -1.928 1.00 10.33 C ATOM 183 CG2 VAL A 11 5.341 0.244 -3.383 1.00 54.44 C ATOM 0 H VAL A 11 7.422 1.328 -4.286 1.00 54.41 H new ATOM 0 HA VAL A 11 8.314 0.815 -1.745 1.00 35.14 H new ATOM 0 HB VAL A 11 5.877 0.118 -1.325 1.00 62.51 H new ATOM 0 HG11 VAL A 11 5.016 2.383 -1.741 1.00 10.33 H new ATOM 0 HG12 VAL A 11 6.656 2.416 -1.053 1.00 10.33 H new ATOM 0 HG13 VAL A 11 6.414 2.719 -2.789 1.00 10.33 H new ATOM 0 HG21 VAL A 11 4.302 0.503 -3.177 1.00 54.44 H new ATOM 0 HG22 VAL A 11 5.673 0.761 -4.284 1.00 54.44 H new ATOM 0 HG23 VAL A 11 5.424 -0.833 -3.531 1.00 54.44 H new HETATM 193 N 28J A 12 7.771 -1.928 -3.480 1.00 21.04 N HETATM 194 CA 28J A 12 7.808 -3.396 -3.519 1.00 1.45 C HETATM 195 CB 28J A 12 7.993 -3.904 -4.967 1.00 33.50 C HETATM 196 CG2 28J A 12 6.674 -3.813 -5.755 1.00 25.51 C HETATM 197 CG1 28J A 12 9.137 -3.142 -5.668 1.00 12.33 C HETATM 198 CD1 28J A 12 9.492 -3.689 -7.057 1.00 22.15 C HETATM 199 C 28J A 12 6.594 -4.008 -2.820 1.00 11.23 C HETATM 200 O 28J A 12 6.627 -5.139 -2.337 1.00 21.32 O ATOM 212 N ALA A 13 5.515 -3.233 -2.773 1.00 43.32 N ATOM 213 CA ALA A 13 4.281 -3.679 -2.139 1.00 52.24 C ATOM 214 C ALA A 13 4.528 -4.109 -0.697 1.00 42.25 C ATOM 215 O ALA A 13 4.124 -5.197 -0.286 1.00 54.10 O ATOM 216 CB ALA A 13 3.662 -4.820 -2.934 1.00 1.43 C ATOM 0 H ALA A 13 5.471 -2.293 -3.167 1.00 43.32 H new ATOM 0 HA ALA A 13 3.585 -2.840 -2.125 1.00 52.24 H new ATOM 0 HB1 ALA A 13 2.741 -5.143 -2.449 1.00 1.43 H new ATOM 0 HB2 ALA A 13 3.440 -4.480 -3.945 1.00 1.43 H new ATOM 0 HB3 ALA A 13 4.362 -5.655 -2.977 1.00 1.43 H new TER 222 ALA A 13