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 -140:sc= 0 USER MOD Single : A 6 SER OG : rot 76:sc= 0.667 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.314 3.042 -1.362 1.00 75.05 N HETATM 2 CA 4N3 A 1 3.719 4.320 -0.790 1.00 25.42 C HETATM 3 CB 4N3 A 1 2.575 5.349 -0.846 1.00 23.12 C HETATM 4 CG1 4N3 A 1 1.371 4.851 -0.061 1.00 14.23 C HETATM 5 CG2 4N3 A 1 2.196 5.646 -2.289 1.00 14.33 C HETATM 6 C 4N3 A 1 4.934 4.886 -1.514 1.00 41.44 C HETATM 7 O 4N3 A 1 5.256 6.047 -1.529 1.00 5.20 O HETATM 8 CO1 4N3 A 1 3.388 1.911 -0.668 1.00 72.45 C HETATM 9 O2 4N3 A 1 4.063 1.796 0.354 1.00 24.02 O HETATM 10 CD 4N3 A 1 2.572 0.721 -1.209 1.00 10.21 C HETATM 11 CE 4N3 A 1 1.252 0.605 -0.424 1.00 52.15 C HETATM 12 CF 4N3 A 1 1.557 0.498 1.082 1.00 71.23 C HETATM 13 CH 4N3 A 1 0.269 0.129 1.840 1.00 34.31 C HETATM 14 CI 4N3 A 1 -0.511 1.412 2.185 1.00 64.04 C HETATM 15 CJ 4N3 A 1 -1.774 1.044 2.984 1.00 33.02 C HETATM 16 CK 4N3 A 1 -2.721 0.216 2.096 1.00 70.45 C HETATM 41 N 4FO A 2 5.702 3.989 -2.192 1.00 71.02 N HETATM 42 CA 4FO A 2 6.968 4.324 -2.862 1.00 32.32 C HETATM 43 C 4FO A 2 6.727 5.208 -4.080 1.00 30.41 C HETATM 44 O 4FO A 2 5.813 6.031 -4.071 1.00 74.45 O HETATM 45 CB 4FO A 2 7.945 5.016 -1.877 1.00 3.13 C HETATM 46 CG 4FO A 2 8.000 4.509 -0.413 1.00 41.11 C HETATM 47 NZ 4FO A 2 8.090 2.998 -0.316 1.00 64.33 N ATOM 57 N GLY A 3 7.534 5.034 -5.122 1.00 71.53 N ATOM 58 CA GLY A 3 7.370 5.825 -6.328 1.00 31.04 C ATOM 59 C GLY A 3 8.103 5.232 -7.515 1.00 2.55 C ATOM 60 O GLY A 3 7.818 4.110 -7.932 1.00 53.31 O ATOM 0 H GLY A 3 8.298 4.359 -5.153 1.00 71.53 H new ATOM 0 HA2 GLY A 3 6.309 5.906 -6.564 1.00 31.04 H new ATOM 0 HA3 GLY A 3 7.735 6.836 -6.148 1.00 31.04 H new ATOM 64 N SER A 4 9.050 5.989 -8.061 1.00 22.43 N ATOM 65 CA SER A 4 9.823 5.534 -9.211 1.00 20.23 C ATOM 66 C SER A 4 8.904 5.173 -10.374 1.00 64.11 C ATOM 67 O SER A 4 8.412 4.048 -10.464 1.00 41.35 O ATOM 68 CB SER A 4 10.681 4.326 -8.830 1.00 20.23 C ATOM 69 OG SER A 4 11.618 4.663 -7.822 1.00 1.42 O ATOM 0 H SER A 4 9.300 6.919 -7.726 1.00 22.43 H new ATOM 0 HA SER A 4 10.475 6.349 -9.525 1.00 20.23 H new ATOM 0 HB2 SER A 4 10.040 3.517 -8.479 1.00 20.23 H new ATOM 0 HB3 SER A 4 11.207 3.957 -9.711 1.00 20.23 H new ATOM 0 HG SER A 4 12.474 4.225 -8.011 1.00 1.42 H new ATOM 75 N TRP A 5 8.679 6.135 -11.261 1.00 72.14 N ATOM 76 CA TRP A 5 7.819 5.919 -12.420 1.00 3.50 C ATOM 77 C TRP A 5 8.614 5.346 -13.588 1.00 72.11 C ATOM 78 O TRP A 5 8.480 4.169 -13.923 1.00 52.14 O ATOM 79 CB TRP A 5 7.152 7.231 -12.836 1.00 53.14 C ATOM 80 CG TRP A 5 6.567 7.188 -14.216 1.00 11.33 C ATOM 81 CD1 TRP A 5 5.745 6.225 -14.728 1.00 1.31 C ATOM 82 CD2 TRP A 5 6.761 8.149 -15.259 1.00 42.21 C ATOM 83 NE1 TRP A 5 5.417 6.530 -16.027 1.00 72.30 N ATOM 84 CE2 TRP A 5 6.027 7.705 -16.376 1.00 52.42 C ATOM 85 CE3 TRP A 5 7.482 9.342 -15.358 1.00 2.21 C ATOM 86 CZ2 TRP A 5 5.995 8.413 -17.575 1.00 4.01 C ATOM 87 CZ3 TRP A 5 7.450 10.043 -16.548 1.00 43.13 C ATOM 88 CH2 TRP A 5 6.711 9.578 -17.644 1.00 34.44 C ATOM 0 H TRP A 5 9.079 7.071 -11.201 1.00 72.14 H new ATOM 0 HA TRP A 5 7.049 5.200 -12.142 1.00 3.50 H new ATOM 0 HB2 TRP A 5 6.364 7.472 -12.122 1.00 53.14 H new ATOM 0 HB3 TRP A 5 7.886 8.036 -12.785 1.00 53.14 H new ATOM 0 HD1 TRP A 5 5.403 5.352 -14.191 1.00 1.31 H new ATOM 0 HE1 TRP A 5 4.816 5.971 -16.633 1.00 72.30 H new ATOM 0 HE3 TRP A 5 8.054 9.710 -14.519 1.00 2.21 H new ATOM 0 HZ2 TRP A 5 5.426 8.056 -18.420 1.00 4.01 H new ATOM 0 HZ3 TRP A 5 8.004 10.966 -16.635 1.00 43.13 H new ATOM 0 HH2 TRP A 5 6.706 10.149 -18.560 1.00 34.44 H new ATOM 99 N SER A 6 9.441 6.184 -14.204 1.00 41.30 N ATOM 100 CA SER A 6 10.255 5.760 -15.338 1.00 13.54 C ATOM 101 C SER A 6 11.442 4.923 -14.871 1.00 53.03 C ATOM 102 O SER A 6 12.595 5.270 -14.906 1.00 11.05 O ATOM 103 CB SER A 6 10.751 6.978 -16.120 1.00 11.12 C ATOM 104 OG SER A 6 9.730 7.501 -16.952 1.00 34.25 O ATOM 0 H SER A 6 9.565 7.161 -13.937 1.00 41.30 H new ATOM 0 HA SER A 6 9.634 5.146 -15.991 1.00 13.54 H new ATOM 0 HB2 SER A 6 11.088 7.747 -15.425 1.00 11.12 H new ATOM 0 HB3 SER A 6 11.612 6.698 -16.728 1.00 11.12 H new ATOM 0 HG SER A 6 9.089 8.003 -16.407 1.00 34.25 H new HETATM 110 N DAB A 7 11.148 3.687 -14.381 1.00 10.11 N HETATM 111 CA DAB A 7 12.157 2.695 -13.982 1.00 65.21 C HETATM 112 C DAB A 7 11.512 1.348 -13.679 1.00 24.43 C HETATM 113 O DAB A 7 11.940 0.287 -14.059 1.00 51.42 O HETATM 114 CB DAB A 7 12.966 3.194 -12.757 1.00 5.52 C HETATM 115 CG DAB A 7 13.789 2.162 -11.945 1.00 32.32 C HETATM 116 ND DAB A 7 14.444 2.765 -10.717 1.00 4.41 N HETATM 0 HG3 DAB A 7 13.136 1.345 -11.638 1.00 32.32 H new HETATM 0 HG2 DAB A 7 14.558 1.732 -12.587 1.00 32.32 H new HETATM 0 HD2 DAB A 7 15.012 2.181 -10.104 1.00 4.41 H new HETATM 0 HD1 DAB A 7 14.316 3.754 -10.505 1.00 4.41 H new HETATM 0 HB3 DAB A 7 13.653 3.966 -13.105 1.00 5.52 H new HETATM 0 HB2 DAB A 7 12.268 3.674 -12.072 1.00 5.52 H new HETATM 0 HA DAB A 7 12.843 2.564 -14.819 1.00 65.21 H new HETATM 0 H DAB A 7 10.163 3.424 -14.424 1.00 10.11 H new HETATM 126 N 4FO A 8 10.384 1.359 -12.917 1.00 54.12 N HETATM 127 CA 4FO A 8 9.700 0.150 -12.434 1.00 61.34 C HETATM 128 C 4FO A 8 9.102 0.373 -11.050 1.00 44.32 C HETATM 129 O 4FO A 8 9.379 1.393 -10.418 1.00 31.22 O HETATM 130 CB 4FO A 8 8.600 -0.296 -13.432 1.00 72.32 C HETATM 131 CG 4FO A 8 8.958 -0.377 -14.938 1.00 0.20 C HETATM 132 NZ 4FO A 8 8.945 0.979 -15.620 1.00 23.43 N ATOM 142 N PHE A 9 8.298 -0.574 -10.579 1.00 40.11 N ATOM 143 CA PHE A 9 7.680 -0.467 -9.263 1.00 15.41 C ATOM 144 C PHE A 9 8.735 -0.500 -8.162 1.00 2.14 C ATOM 145 O PHE A 9 9.659 -1.312 -8.198 1.00 41.33 O ATOM 146 CB PHE A 9 6.673 -1.600 -9.055 1.00 23.41 C ATOM 147 CG PHE A 9 5.755 -1.809 -10.225 1.00 15.44 C ATOM 148 CD1 PHE A 9 5.144 -0.730 -10.843 1.00 50.45 C ATOM 149 CD2 PHE A 9 5.502 -3.083 -10.706 1.00 32.12 C ATOM 150 CE1 PHE A 9 4.297 -0.919 -11.920 1.00 5.35 C ATOM 151 CE2 PHE A 9 4.656 -3.278 -11.782 1.00 25.31 C ATOM 152 CZ PHE A 9 4.054 -2.194 -12.390 1.00 64.31 C ATOM 0 H PHE A 9 8.059 -1.424 -11.089 1.00 40.11 H new ATOM 0 HA PHE A 9 7.157 0.488 -9.212 1.00 15.41 H new ATOM 0 HB2 PHE A 9 7.215 -2.525 -8.859 1.00 23.41 H new ATOM 0 HB3 PHE A 9 6.076 -1.386 -8.169 1.00 23.41 H new ATOM 0 HD1 PHE A 9 5.331 0.270 -10.480 1.00 50.45 H new ATOM 0 HD2 PHE A 9 5.971 -3.934 -10.235 1.00 32.12 H new ATOM 0 HE1 PHE A 9 3.826 -0.070 -12.393 1.00 5.35 H new ATOM 0 HE2 PHE A 9 4.466 -4.277 -12.147 1.00 25.31 H new ATOM 0 HZ PHE A 9 3.394 -2.344 -13.232 1.00 64.31 H new ATOM 162 N GLU A 10 8.590 0.389 -7.184 1.00 20.02 N ATOM 163 CA GLU A 10 9.532 0.462 -6.073 1.00 13.21 C ATOM 164 C GLU A 10 8.804 0.733 -4.759 1.00 53.55 C ATOM 165 O GLU A 10 9.374 1.297 -3.825 1.00 41.24 O ATOM 166 CB GLU A 10 10.571 1.556 -6.328 1.00 23.43 C ATOM 167 CG GLU A 10 11.686 1.129 -7.268 1.00 73.42 C ATOM 168 CD GLU A 10 12.723 0.258 -6.586 1.00 61.23 C ATOM 169 OE1 GLU A 10 12.331 -0.619 -5.789 1.00 32.14 O ATOM 170 OE2 GLU A 10 13.928 0.454 -6.851 1.00 72.31 O ATOM 0 H GLU A 10 7.830 1.068 -7.139 1.00 20.02 H new ATOM 0 HA GLU A 10 10.039 -0.500 -5.996 1.00 13.21 H new ATOM 0 HB2 GLU A 10 10.071 2.430 -6.745 1.00 23.43 H new ATOM 0 HB3 GLU A 10 11.006 1.861 -5.376 1.00 23.43 H new ATOM 0 HG2 GLU A 10 11.258 0.586 -8.110 1.00 73.42 H new ATOM 0 HG3 GLU A 10 12.172 2.016 -7.675 1.00 73.42 H new ATOM 177 N VAL A 11 7.539 0.328 -4.696 1.00 2.41 N ATOM 178 CA VAL A 11 6.732 0.527 -3.498 1.00 22.31 C ATOM 179 C VAL A 11 6.926 -0.618 -2.509 1.00 52.43 C ATOM 180 O VAL A 11 6.721 -0.543 -1.326 1.00 74.14 O ATOM 181 CB VAL A 11 5.236 0.645 -3.843 1.00 13.25 C ATOM 182 CG1 VAL A 11 4.968 1.920 -4.628 1.00 71.12 C ATOM 183 CG2 VAL A 11 4.770 -0.577 -4.619 1.00 33.22 C ATOM 0 H VAL A 11 7.051 -0.140 -5.460 1.00 2.41 H new ATOM 0 HA VAL A 11 7.066 1.459 -3.041 1.00 22.31 H new ATOM 0 HB VAL A 11 4.669 0.694 -2.913 1.00 13.25 H new ATOM 0 HG11 VAL A 11 3.906 1.986 -4.863 1.00 71.12 H new ATOM 0 HG12 VAL A 11 5.262 2.783 -4.031 1.00 71.12 H new ATOM 0 HG13 VAL A 11 5.544 1.905 -5.553 1.00 71.12 H new ATOM 0 HG21 VAL A 11 3.710 -0.476 -4.854 1.00 33.22 H new ATOM 0 HG22 VAL A 11 5.341 -0.660 -5.544 1.00 33.22 H new ATOM 0 HG23 VAL A 11 4.924 -1.472 -4.016 1.00 33.22 H new HETATM 193 N 28J A 12 7.363 -1.795 -3.032 1.00 63.14 N HETATM 194 CA 28J A 12 7.500 -3.032 -2.252 1.00 42.42 C HETATM 195 CB 28J A 12 8.014 -4.189 -3.139 1.00 21.40 C HETATM 196 CG2 28J A 12 8.386 -5.414 -2.285 1.00 41.10 C HETATM 197 CG1 28J A 12 6.978 -4.539 -4.228 1.00 34.55 C HETATM 198 CD1 28J A 12 7.491 -5.529 -5.282 1.00 40.12 C HETATM 199 C 28J A 12 6.208 -3.375 -1.510 1.00 2.30 C HETATM 200 O 28J A 12 6.218 -3.992 -0.445 1.00 54.23 O ATOM 212 N ALA A 13 5.090 -2.959 -2.095 1.00 50.43 N ATOM 213 CA ALA A 13 3.780 -3.211 -1.507 1.00 44.12 C ATOM 214 C ALA A 13 3.735 -2.755 -0.053 1.00 33.43 C ATOM 215 O ALA A 13 3.399 -3.534 0.841 1.00 3.52 O ATOM 216 CB ALA A 13 3.431 -4.688 -1.611 1.00 21.21 C ATOM 0 H ALA A 13 5.065 -2.446 -2.976 1.00 50.43 H new ATOM 0 HA ALA A 13 3.041 -2.635 -2.064 1.00 44.12 H new ATOM 0 HB1 ALA A 13 2.450 -4.862 -1.168 1.00 21.21 H new ATOM 0 HB2 ALA A 13 3.413 -4.985 -2.660 1.00 21.21 H new ATOM 0 HB3 ALA A 13 4.179 -5.277 -1.080 1.00 21.21 H new TER 222 ALA A 13