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 45:sc= -1.52 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 4.135 2.127 -0.641 1.00 13.30 N HETATM 2 CA 4N3 A 1 4.986 3.007 0.151 1.00 30.30 C HETATM 3 CB 4N3 A 1 4.298 4.357 0.426 1.00 75.53 C HETATM 4 CG1 4N3 A 1 5.212 5.268 1.230 1.00 1.35 C HETATM 5 CG2 4N3 A 1 2.975 4.144 1.147 1.00 71.41 C HETATM 6 C 4N3 A 1 6.316 3.260 -0.547 1.00 64.02 C HETATM 7 O 4N3 A 1 7.385 2.839 -0.183 1.00 34.34 O HETATM 8 CO1 4N3 A 1 3.603 1.022 -0.128 1.00 12.43 C HETATM 9 O2 4N3 A 1 3.784 0.671 1.038 1.00 3.52 O HETATM 10 CD 4N3 A 1 2.727 0.181 -1.075 1.00 30.33 C HETATM 11 CE 4N3 A 1 1.397 -0.161 -0.377 1.00 25.34 C HETATM 12 CF 4N3 A 1 0.632 1.139 -0.065 1.00 32.42 C HETATM 13 CH 4N3 A 1 -0.554 0.824 0.866 1.00 23.21 C HETATM 14 CI 4N3 A 1 -1.731 0.281 0.034 1.00 64.32 C HETATM 15 CJ 4N3 A 1 -2.900 -0.073 0.971 1.00 0.04 C HETATM 16 CK 4N3 A 1 -3.530 1.222 1.518 1.00 41.14 C HETATM 41 N 4FO A 2 6.268 4.026 -1.672 1.00 1.01 N HETATM 42 CA 4FO A 2 7.424 4.293 -2.541 1.00 25.44 C HETATM 43 C 4FO A 2 7.025 5.147 -3.738 1.00 65.01 C HETATM 44 O 4FO A 2 5.852 5.486 -3.888 1.00 64.33 O HETATM 45 CB 4FO A 2 8.565 4.978 -1.744 1.00 10.20 C HETATM 46 CG 4FO A 2 8.203 6.155 -0.802 1.00 61.30 C HETATM 47 NZ 4FO A 2 9.419 6.938 -0.344 1.00 22.21 N ATOM 57 N GLY A 3 7.990 5.485 -4.588 1.00 65.22 N ATOM 58 CA GLY A 3 7.698 6.288 -5.761 1.00 3.00 C ATOM 59 C GLY A 3 8.706 6.077 -6.874 1.00 15.11 C ATOM 60 O GLY A 3 9.884 6.400 -6.723 1.00 71.42 O ATOM 0 H GLY A 3 8.969 5.217 -4.485 1.00 65.22 H new ATOM 0 HA2 GLY A 3 6.701 6.042 -6.127 1.00 3.00 H new ATOM 0 HA3 GLY A 3 7.685 7.342 -5.482 1.00 3.00 H new ATOM 64 N SER A 4 8.242 5.533 -7.994 1.00 71.53 N ATOM 65 CA SER A 4 9.112 5.274 -9.135 1.00 60.54 C ATOM 66 C SER A 4 8.318 4.699 -10.305 1.00 10.23 C ATOM 67 O SER A 4 7.870 3.554 -10.261 1.00 73.44 O ATOM 68 CB SER A 4 10.231 4.308 -8.741 1.00 45.12 C ATOM 69 OG SER A 4 9.836 3.482 -7.660 1.00 14.53 O ATOM 0 H SER A 4 7.269 5.263 -8.136 1.00 71.53 H new ATOM 0 HA SER A 4 9.552 6.221 -9.447 1.00 60.54 H new ATOM 0 HB2 SER A 4 10.499 3.688 -9.597 1.00 45.12 H new ATOM 0 HB3 SER A 4 11.122 4.872 -8.465 1.00 45.12 H new ATOM 0 HG SER A 4 8.931 3.142 -7.822 1.00 14.53 H new ATOM 75 N TRP A 5 8.149 5.503 -11.348 1.00 15.52 N ATOM 76 CA TRP A 5 7.408 5.076 -12.530 1.00 5.22 C ATOM 77 C TRP A 5 8.348 4.494 -13.579 1.00 65.35 C ATOM 78 O TRP A 5 8.374 3.283 -13.800 1.00 74.10 O ATOM 79 CB TRP A 5 6.629 6.252 -13.121 1.00 61.24 C ATOM 80 CG TRP A 5 6.163 6.009 -14.525 1.00 13.20 C ATOM 81 CD1 TRP A 5 5.500 4.909 -14.990 1.00 11.32 C ATOM 82 CD2 TRP A 5 6.326 6.885 -15.646 1.00 0.03 C ATOM 83 NE1 TRP A 5 5.241 5.049 -16.332 1.00 63.41 N ATOM 84 CE2 TRP A 5 5.737 6.252 -16.758 1.00 41.41 C ATOM 85 CE3 TRP A 5 6.910 8.143 -15.818 1.00 22.34 C ATOM 86 CZ2 TRP A 5 5.718 6.836 -18.022 1.00 62.21 C ATOM 87 CZ3 TRP A 5 6.891 8.720 -17.073 1.00 11.32 C ATOM 88 CH2 TRP A 5 6.298 8.068 -18.162 1.00 33.44 C ATOM 0 H TRP A 5 8.515 6.454 -11.400 1.00 15.52 H new ATOM 0 HA TRP A 5 6.705 4.300 -12.228 1.00 5.22 H new ATOM 0 HB2 TRP A 5 5.765 6.460 -12.490 1.00 61.24 H new ATOM 0 HB3 TRP A 5 7.259 7.142 -13.103 1.00 61.24 H new ATOM 0 HD1 TRP A 5 5.221 4.055 -14.391 1.00 11.32 H new ATOM 0 HE1 TRP A 5 4.757 4.367 -16.916 1.00 63.41 H new ATOM 0 HE3 TRP A 5 7.368 8.655 -14.985 1.00 22.34 H new ATOM 0 HZ2 TRP A 5 5.262 6.334 -18.863 1.00 62.21 H new ATOM 0 HZ3 TRP A 5 7.341 9.691 -17.217 1.00 11.32 H new ATOM 0 HH2 TRP A 5 6.298 8.546 -19.130 1.00 33.44 H new ATOM 99 N SER A 6 9.120 5.363 -14.224 1.00 63.11 N ATOM 100 CA SER A 6 10.060 4.934 -15.254 1.00 12.04 C ATOM 101 C SER A 6 11.362 4.443 -14.630 1.00 24.43 C ATOM 102 O SER A 6 12.454 4.906 -14.841 1.00 42.12 O ATOM 103 CB SER A 6 10.347 6.083 -16.222 1.00 73.25 C ATOM 104 OG SER A 6 11.200 5.663 -17.273 1.00 71.31 O ATOM 0 H SER A 6 9.113 6.368 -14.052 1.00 63.11 H new ATOM 0 HA SER A 6 9.607 4.109 -15.804 1.00 12.04 H new ATOM 0 HB2 SER A 6 9.410 6.456 -16.637 1.00 73.25 H new ATOM 0 HB3 SER A 6 10.809 6.910 -15.683 1.00 73.25 H new ATOM 0 HG SER A 6 11.367 6.415 -17.879 1.00 71.31 H new HETATM 110 N DAB A 7 11.256 3.394 -13.767 1.00 42.12 N HETATM 111 CA DAB A 7 12.404 2.713 -13.149 1.00 13.22 C HETATM 112 C DAB A 7 11.946 1.557 -12.267 1.00 54.24 C HETATM 113 O DAB A 7 12.456 1.258 -11.218 1.00 14.34 O HETATM 114 CB DAB A 7 13.259 3.712 -12.327 1.00 45.44 C HETATM 115 CG DAB A 7 12.554 4.580 -11.255 1.00 14.43 C HETATM 116 ND DAB A 7 13.120 4.373 -9.863 1.00 24.33 N HETATM 0 HG3 DAB A 7 12.647 5.631 -11.527 1.00 14.43 H new HETATM 0 HG2 DAB A 7 11.489 4.346 -11.248 1.00 14.43 H new HETATM 0 HD2 DAB A 7 12.735 4.892 -9.074 1.00 24.33 H new HETATM 0 HD1 DAB A 7 13.886 3.715 -9.716 1.00 24.33 H new HETATM 0 HB3 DAB A 7 14.045 3.144 -11.829 1.00 45.44 H new HETATM 0 HB2 DAB A 7 13.749 4.386 -13.030 1.00 45.44 H new HETATM 0 HA DAB A 7 13.021 2.307 -13.951 1.00 13.22 H new HETATM 0 H DAB A 7 10.308 3.070 -13.577 1.00 42.12 H new HETATM 126 N 4FO A 8 10.881 0.829 -12.705 1.00 2.12 N HETATM 127 CA 4FO A 8 10.238 -0.242 -11.929 1.00 71.02 C HETATM 128 C 4FO A 8 9.478 0.325 -10.736 1.00 53.31 C HETATM 129 O 4FO A 8 9.490 1.537 -10.518 1.00 42.03 O HETATM 130 CB 4FO A 8 9.288 -1.077 -12.827 1.00 23.52 C HETATM 131 CG 4FO A 8 9.913 -2.090 -13.820 1.00 21.21 C HETATM 132 NZ 4FO A 8 10.313 -3.395 -13.157 1.00 32.11 N ATOM 142 N PHE A 9 8.830 -0.541 -9.965 1.00 33.32 N ATOM 143 CA PHE A 9 8.078 -0.108 -8.792 1.00 63.45 C ATOM 144 C PHE A 9 8.897 -0.303 -7.520 1.00 11.25 C ATOM 145 O PHE A 9 9.526 -1.342 -7.327 1.00 63.54 O ATOM 146 CB PHE A 9 6.762 -0.882 -8.689 1.00 65.43 C ATOM 147 CG PHE A 9 6.015 -0.971 -9.989 1.00 44.23 C ATOM 148 CD1 PHE A 9 5.858 0.149 -10.790 1.00 61.35 C ATOM 149 CD2 PHE A 9 5.471 -2.173 -10.410 1.00 60.24 C ATOM 150 CE1 PHE A 9 5.170 0.070 -11.987 1.00 4.22 C ATOM 151 CE2 PHE A 9 4.783 -2.258 -11.606 1.00 54.11 C ATOM 152 CZ PHE A 9 4.633 -1.135 -12.396 1.00 1.23 C ATOM 0 H PHE A 9 8.810 -1.547 -10.131 1.00 33.32 H new ATOM 0 HA PHE A 9 7.859 0.954 -8.903 1.00 63.45 H new ATOM 0 HB2 PHE A 9 6.970 -1.890 -8.329 1.00 65.43 H new ATOM 0 HB3 PHE A 9 6.125 -0.403 -7.945 1.00 65.43 H new ATOM 0 HD1 PHE A 9 6.277 1.093 -10.476 1.00 61.35 H new ATOM 0 HD2 PHE A 9 5.586 -3.054 -9.797 1.00 60.24 H new ATOM 0 HE1 PHE A 9 5.053 0.950 -12.602 1.00 4.22 H new ATOM 0 HE2 PHE A 9 4.363 -3.201 -11.922 1.00 54.11 H new ATOM 0 HZ PHE A 9 4.097 -1.199 -13.331 1.00 1.23 H new ATOM 162 N GLU A 10 8.883 0.706 -6.654 1.00 51.31 N ATOM 163 CA GLU A 10 9.625 0.647 -5.400 1.00 61.23 C ATOM 164 C GLU A 10 8.684 0.415 -4.222 1.00 1.45 C ATOM 165 O GLU A 10 9.086 -0.117 -3.187 1.00 3.43 O ATOM 166 CB GLU A 10 10.417 1.939 -5.189 1.00 30.21 C ATOM 167 CG GLU A 10 11.701 2.006 -5.999 1.00 75.44 C ATOM 168 CD GLU A 10 12.446 3.312 -5.805 1.00 71.31 C ATOM 169 OE1 GLU A 10 11.850 4.257 -5.247 1.00 31.21 O ATOM 170 OE2 GLU A 10 13.624 3.389 -6.211 1.00 41.21 O ATOM 0 H GLU A 10 8.366 1.574 -6.798 1.00 51.31 H new ATOM 0 HA GLU A 10 10.320 -0.191 -5.457 1.00 61.23 H new ATOM 0 HB2 GLU A 10 9.787 2.788 -5.452 1.00 30.21 H new ATOM 0 HB3 GLU A 10 10.659 2.038 -4.131 1.00 30.21 H new ATOM 0 HG2 GLU A 10 12.349 1.177 -5.715 1.00 75.44 H new ATOM 0 HG3 GLU A 10 11.466 1.880 -7.056 1.00 75.44 H new ATOM 177 N VAL A 11 7.428 0.820 -4.386 1.00 25.31 N ATOM 178 CA VAL A 11 6.429 0.657 -3.337 1.00 22.42 C ATOM 179 C VAL A 11 6.373 -0.787 -2.851 1.00 22.32 C ATOM 180 O VAL A 11 6.046 -1.125 -1.744 1.00 21.43 O ATOM 181 CB VAL A 11 5.030 1.077 -3.824 1.00 50.31 C ATOM 182 CG1 VAL A 11 4.993 2.569 -4.117 1.00 52.44 C ATOM 183 CG2 VAL A 11 4.630 0.274 -5.053 1.00 3.04 C ATOM 0 H VAL A 11 7.079 1.263 -5.236 1.00 25.31 H new ATOM 0 HA VAL A 11 6.728 1.304 -2.512 1.00 22.42 H new ATOM 0 HB VAL A 11 4.311 0.868 -3.032 1.00 50.31 H new ATOM 0 HG11 VAL A 11 3.997 2.848 -4.460 1.00 52.44 H new ATOM 0 HG12 VAL A 11 5.233 3.124 -3.210 1.00 52.44 H new ATOM 0 HG13 VAL A 11 5.723 2.806 -4.891 1.00 52.44 H new ATOM 0 HG21 VAL A 11 3.639 0.584 -5.383 1.00 3.04 H new ATOM 0 HG22 VAL A 11 5.350 0.449 -5.852 1.00 3.04 H new ATOM 0 HG23 VAL A 11 4.614 -0.787 -4.805 1.00 3.04 H new HETATM 193 N 28J A 12 6.725 -1.740 -3.757 1.00 53.40 N HETATM 194 CA 28J A 12 6.625 -3.182 -3.502 1.00 24.32 C HETATM 195 CB 28J A 12 7.329 -3.990 -4.617 1.00 40.43 C HETATM 196 CG2 28J A 12 7.351 -5.491 -4.281 1.00 1.44 C HETATM 197 CG1 28J A 12 6.667 -3.715 -5.984 1.00 63.43 C HETATM 198 CD1 28J A 12 7.381 -4.383 -7.167 1.00 73.15 C HETATM 199 C 28J A 12 5.177 -3.615 -3.273 1.00 71.11 C HETATM 200 O 28J A 12 4.888 -4.522 -2.493 1.00 73.14 O ATOM 212 N ALA A 13 4.267 -2.943 -3.971 1.00 61.20 N ATOM 213 CA ALA A 13 2.845 -3.242 -3.859 1.00 51.11 C ATOM 214 C ALA A 13 2.385 -3.188 -2.406 1.00 42.21 C ATOM 215 O ALA A 13 2.413 -4.196 -1.699 1.00 14.44 O ATOM 216 CB ALA A 13 2.543 -4.607 -4.460 1.00 4.14 C ATOM 0 H ALA A 13 4.490 -2.188 -4.620 1.00 61.20 H new ATOM 0 HA ALA A 13 2.295 -2.483 -4.415 1.00 51.11 H new ATOM 0 HB1 ALA A 13 1.477 -4.817 -4.369 1.00 4.14 H new ATOM 0 HB2 ALA A 13 2.825 -4.612 -5.513 1.00 4.14 H new ATOM 0 HB3 ALA A 13 3.110 -5.372 -3.929 1.00 4.14 H new TER 222 ALA A 13