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 110:sc= -0.485 USER MOD Single : A 6 SER OG : rot 180:sc=-0.00771 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.317 2.868 -0.142 1.00 64.41 N HETATM 2 CA 4N3 A 1 4.651 2.476 0.298 1.00 70.02 C HETATM 3 CB 4N3 A 1 4.697 2.253 1.821 1.00 72.32 C HETATM 4 CG1 4N3 A 1 4.568 3.577 2.559 1.00 51.23 C HETATM 5 CG2 4N3 A 1 5.979 1.536 2.216 1.00 30.53 C HETATM 6 C 4N3 A 1 5.687 3.527 -0.082 1.00 54.12 C HETATM 7 O 4N3 A 1 6.701 3.756 0.527 1.00 54.54 O HETATM 8 CO1 4N3 A 1 2.311 2.000 -0.179 1.00 22.35 C HETATM 9 O2 4N3 A 1 1.224 2.212 0.359 1.00 42.54 O HETATM 10 CD 4N3 A 1 2.567 0.686 -0.941 1.00 44.20 C HETATM 11 CE 4N3 A 1 1.298 0.286 -1.715 1.00 71.34 C HETATM 12 CF 4N3 A 1 0.915 1.414 -2.692 1.00 74.31 C HETATM 13 CH 4N3 A 1 -0.193 0.916 -3.640 1.00 3.34 C HETATM 14 CI 4N3 A 1 -1.559 1.032 -2.938 1.00 74.04 C HETATM 15 CJ 4N3 A 1 -2.671 1.133 -3.999 1.00 34.10 C HETATM 16 CK 4N3 A 1 -4.039 1.241 -3.300 1.00 35.23 C HETATM 41 N 4FO A 2 5.423 4.252 -1.204 1.00 71.13 N HETATM 42 CA 4FO A 2 6.348 5.234 -1.790 1.00 73.13 C HETATM 43 C 4FO A 2 5.809 5.776 -3.109 1.00 71.42 C HETATM 44 O 4FO A 2 4.609 6.019 -3.230 1.00 1.32 O HETATM 45 CB 4FO A 2 6.617 6.396 -0.799 1.00 65.21 C HETATM 46 CG 4FO A 2 5.409 7.046 -0.078 1.00 44.01 C HETATM 47 NZ 4FO A 2 5.815 8.178 0.847 1.00 42.43 N ATOM 57 N GLY A 3 6.686 5.954 -4.093 1.00 33.31 N ATOM 58 CA GLY A 3 6.258 6.456 -5.386 1.00 2.04 C ATOM 59 C GLY A 3 7.279 6.195 -6.476 1.00 33.55 C ATOM 60 O GLY A 3 8.412 6.669 -6.401 1.00 22.43 O ATOM 0 H GLY A 3 7.684 5.760 -4.018 1.00 33.31 H new ATOM 0 HA2 GLY A 3 5.312 5.988 -5.659 1.00 2.04 H new ATOM 0 HA3 GLY A 3 6.074 7.528 -5.314 1.00 2.04 H new ATOM 64 N SER A 4 6.877 5.436 -7.491 1.00 11.43 N ATOM 65 CA SER A 4 7.767 5.108 -8.598 1.00 74.23 C ATOM 66 C SER A 4 7.336 5.827 -9.873 1.00 10.21 C ATOM 67 O SER A 4 6.147 6.046 -10.103 1.00 53.22 O ATOM 68 CB SER A 4 7.786 3.596 -8.834 1.00 15.32 C ATOM 69 OG SER A 4 6.711 2.962 -8.163 1.00 15.12 O ATOM 0 H SER A 4 5.941 5.037 -7.569 1.00 11.43 H new ATOM 0 HA SER A 4 8.771 5.441 -8.335 1.00 74.23 H new ATOM 0 HB2 SER A 4 7.724 3.391 -9.903 1.00 15.32 H new ATOM 0 HB3 SER A 4 8.732 3.182 -8.485 1.00 15.32 H new ATOM 0 HG SER A 4 6.059 2.640 -8.820 1.00 15.12 H new ATOM 75 N TRP A 5 8.312 6.192 -10.697 1.00 35.21 N ATOM 76 CA TRP A 5 8.034 6.887 -11.949 1.00 24.11 C ATOM 77 C TRP A 5 7.907 5.899 -13.103 1.00 73.02 C ATOM 78 O TRP A 5 6.810 5.658 -13.607 1.00 70.33 O ATOM 79 CB TRP A 5 9.140 7.901 -12.249 1.00 31.42 C ATOM 80 CG TRP A 5 9.146 8.369 -13.672 1.00 53.44 C ATOM 81 CD1 TRP A 5 8.077 8.825 -14.390 1.00 15.15 C ATOM 82 CD2 TRP A 5 10.274 8.426 -14.551 1.00 45.23 C ATOM 83 NE1 TRP A 5 8.473 9.162 -15.661 1.00 73.24 N ATOM 84 CE2 TRP A 5 9.816 8.927 -15.786 1.00 5.24 C ATOM 85 CE3 TRP A 5 11.628 8.105 -14.415 1.00 74.33 C ATOM 86 CZ2 TRP A 5 10.664 9.112 -16.874 1.00 64.14 C ATOM 87 CZ3 TRP A 5 12.468 8.288 -15.497 1.00 12.31 C ATOM 88 CH2 TRP A 5 11.984 8.789 -16.713 1.00 64.32 C ATOM 0 H TRP A 5 9.302 6.019 -10.521 1.00 35.21 H new ATOM 0 HA TRP A 5 7.086 7.414 -11.841 1.00 24.11 H new ATOM 0 HB2 TRP A 5 9.022 8.762 -11.591 1.00 31.42 H new ATOM 0 HB3 TRP A 5 10.106 7.453 -12.017 1.00 31.42 H new ATOM 0 HD1 TRP A 5 7.068 8.908 -14.013 1.00 15.15 H new ATOM 0 HE1 TRP A 5 7.865 9.528 -16.393 1.00 73.24 H new ATOM 0 HE3 TRP A 5 12.011 7.721 -13.481 1.00 74.33 H new ATOM 0 HZ2 TRP A 5 10.293 9.497 -17.812 1.00 64.14 H new ATOM 0 HZ3 TRP A 5 13.515 8.041 -15.404 1.00 12.31 H new ATOM 0 HH2 TRP A 5 12.666 8.923 -17.539 1.00 64.32 H new ATOM 99 N SER A 6 9.034 5.330 -13.517 1.00 44.12 N ATOM 100 CA SER A 6 9.048 4.371 -14.615 1.00 63.51 C ATOM 101 C SER A 6 8.101 3.208 -14.333 1.00 3.13 C ATOM 102 O SER A 6 7.362 3.127 -13.385 1.00 53.01 O ATOM 103 CB SER A 6 10.467 3.844 -14.842 1.00 54.15 C ATOM 104 OG SER A 6 10.624 3.356 -16.164 1.00 12.24 O ATOM 0 H SER A 6 9.950 5.517 -13.108 1.00 44.12 H new ATOM 0 HA SER A 6 8.709 4.883 -15.516 1.00 63.51 H new ATOM 0 HB2 SER A 6 11.188 4.640 -14.657 1.00 54.15 H new ATOM 0 HB3 SER A 6 10.681 3.048 -14.129 1.00 54.15 H new ATOM 0 HG SER A 6 11.539 3.027 -16.285 1.00 12.24 H new HETATM 110 N DAB A 7 8.111 2.192 -15.240 1.00 3.44 N HETATM 111 CA DAB A 7 7.351 0.942 -15.089 1.00 3.41 C HETATM 112 C DAB A 7 7.583 0.321 -13.717 1.00 4.45 C HETATM 113 O DAB A 7 6.707 -0.088 -12.998 1.00 4.02 O HETATM 114 CB DAB A 7 7.722 -0.066 -16.208 1.00 2.44 C HETATM 115 CG DAB A 7 6.954 0.008 -17.552 1.00 33.14 C HETATM 116 ND DAB A 7 7.158 1.326 -18.275 1.00 74.23 N HETATM 0 HG3 DAB A 7 7.280 -0.809 -18.196 1.00 33.14 H new HETATM 0 HG2 DAB A 7 5.890 -0.138 -17.366 1.00 33.14 H new HETATM 0 HD2 DAB A 7 6.702 1.492 -19.172 1.00 74.23 H new HETATM 0 HD1 DAB A 7 7.752 2.047 -17.864 1.00 74.23 H new HETATM 0 HB3 DAB A 7 8.783 0.055 -16.425 1.00 2.44 H new HETATM 0 HB2 DAB A 7 7.592 -1.071 -15.806 1.00 2.44 H new HETATM 0 HA DAB A 7 6.292 1.184 -15.178 1.00 3.41 H new HETATM 0 H2 DAB A 7 8.054 2.721 -16.110 1.00 3.44 H new HETATM 126 N 4FO A 8 8.874 0.221 -13.293 1.00 35.34 N HETATM 127 CA 4FO A 8 9.286 -0.454 -12.052 1.00 52.53 C HETATM 128 C 4FO A 8 8.568 0.135 -10.843 1.00 51.05 C HETATM 129 O 4FO A 8 7.829 1.110 -10.981 1.00 75.23 O HETATM 130 CB 4FO A 8 9.027 -1.980 -12.144 1.00 24.15 C HETATM 131 CG 4FO A 8 9.884 -2.816 -13.129 1.00 14.32 C HETATM 132 NZ 4FO A 8 11.374 -2.659 -12.893 1.00 42.52 N ATOM 142 N PHE A 9 8.789 -0.444 -9.668 1.00 64.01 N ATOM 143 CA PHE A 9 8.162 0.043 -8.445 1.00 54.34 C ATOM 144 C PHE A 9 9.213 0.501 -7.439 1.00 64.11 C ATOM 145 O PHE A 9 10.302 -0.067 -7.363 1.00 21.34 O ATOM 146 CB PHE A 9 7.288 -1.049 -7.825 1.00 55.15 C ATOM 147 CG PHE A 9 6.449 -1.787 -8.829 1.00 61.52 C ATOM 148 CD1 PHE A 9 5.803 -1.105 -9.848 1.00 22.42 C ATOM 149 CD2 PHE A 9 6.307 -3.164 -8.755 1.00 4.34 C ATOM 150 CE1 PHE A 9 5.031 -1.783 -10.772 1.00 55.32 C ATOM 151 CE2 PHE A 9 5.536 -3.846 -9.677 1.00 23.45 C ATOM 152 CZ PHE A 9 4.898 -3.155 -10.687 1.00 51.12 C ATOM 0 H PHE A 9 9.398 -1.252 -9.537 1.00 64.01 H new ATOM 0 HA PHE A 9 7.536 0.897 -8.703 1.00 54.34 H new ATOM 0 HB2 PHE A 9 7.927 -1.762 -7.303 1.00 55.15 H new ATOM 0 HB3 PHE A 9 6.634 -0.599 -7.077 1.00 55.15 H new ATOM 0 HD1 PHE A 9 5.904 -0.032 -9.921 1.00 22.42 H new ATOM 0 HD2 PHE A 9 6.805 -3.710 -7.967 1.00 4.34 H new ATOM 0 HE1 PHE A 9 4.532 -1.240 -11.561 1.00 55.32 H new ATOM 0 HE2 PHE A 9 5.433 -4.919 -9.607 1.00 23.45 H new ATOM 0 HZ PHE A 9 4.296 -3.686 -11.409 1.00 51.12 H new ATOM 162 N GLU A 10 8.879 1.532 -6.670 1.00 13.31 N ATOM 163 CA GLU A 10 9.795 2.067 -5.669 1.00 53.24 C ATOM 164 C GLU A 10 9.233 1.882 -4.263 1.00 31.32 C ATOM 165 O GLU A 10 9.978 1.856 -3.283 1.00 12.41 O ATOM 166 CB GLU A 10 10.062 3.551 -5.932 1.00 63.30 C ATOM 167 CG GLU A 10 11.139 4.143 -5.038 1.00 33.42 C ATOM 168 CD GLU A 10 12.479 3.453 -5.204 1.00 2.42 C ATOM 169 OE1 GLU A 10 13.040 3.506 -6.318 1.00 72.43 O ATOM 170 OE2 GLU A 10 12.967 2.862 -4.218 1.00 65.11 O ATOM 0 H GLU A 10 7.981 2.014 -6.721 1.00 13.31 H new ATOM 0 HA GLU A 10 10.733 1.517 -5.742 1.00 53.24 H new ATOM 0 HB2 GLU A 10 10.355 3.680 -6.974 1.00 63.30 H new ATOM 0 HB3 GLU A 10 9.136 4.109 -5.790 1.00 63.30 H new ATOM 0 HG2 GLU A 10 11.250 5.204 -5.263 1.00 33.42 H new ATOM 0 HG3 GLU A 10 10.823 4.069 -3.997 1.00 33.42 H new ATOM 177 N VAL A 11 7.913 1.753 -4.171 1.00 60.23 N ATOM 178 CA VAL A 11 7.250 1.569 -2.886 1.00 1.12 C ATOM 179 C VAL A 11 7.884 0.427 -2.099 1.00 12.52 C ATOM 180 O VAL A 11 7.921 0.361 -0.898 1.00 72.33 O ATOM 181 CB VAL A 11 5.747 1.282 -3.065 1.00 45.41 C ATOM 182 CG1 VAL A 11 5.041 2.490 -3.663 1.00 31.52 C ATOM 183 CG2 VAL A 11 5.540 0.050 -3.932 1.00 65.31 C ATOM 0 H VAL A 11 7.282 1.773 -4.972 1.00 60.23 H new ATOM 0 HA VAL A 11 7.371 2.500 -2.332 1.00 1.12 H new ATOM 0 HB VAL A 11 5.312 1.085 -2.085 1.00 45.41 H new ATOM 0 HG11 VAL A 11 3.980 2.269 -3.782 1.00 31.52 H new ATOM 0 HG12 VAL A 11 5.161 3.347 -3.000 1.00 31.52 H new ATOM 0 HG13 VAL A 11 5.475 2.721 -4.636 1.00 31.52 H new ATOM 0 HG21 VAL A 11 4.473 -0.138 -4.048 1.00 65.31 H new ATOM 0 HG22 VAL A 11 5.988 0.215 -4.912 1.00 65.31 H new ATOM 0 HG23 VAL A 11 6.011 -0.811 -3.458 1.00 65.31 H new HETATM 193 N 28J A 12 8.440 -0.573 -2.835 1.00 12.21 N HETATM 194 CA 28J A 12 8.995 -1.801 -2.252 1.00 1.23 C HETATM 195 CB 28J A 12 9.782 -2.607 -3.310 1.00 63.34 C HETATM 196 CG2 28J A 12 10.450 -3.841 -2.678 1.00 40.15 C HETATM 197 CG1 28J A 12 8.866 -2.990 -4.492 1.00 11.12 C HETATM 198 CD1 28J A 12 9.557 -3.840 -5.567 1.00 14.42 C HETATM 199 C 28J A 12 7.918 -2.628 -1.549 1.00 55.55 C HETATM 200 O 28J A 12 8.162 -3.283 -0.537 1.00 72.33 O ATOM 212 N ALA A 13 6.713 -2.582 -2.109 1.00 12.43 N ATOM 213 CA ALA A 13 5.584 -3.318 -1.553 1.00 41.21 C ATOM 214 C ALA A 13 5.415 -3.024 -0.066 1.00 44.23 C ATOM 215 O ALA A 13 5.343 -3.941 0.753 1.00 3.52 O ATOM 216 CB ALA A 13 5.765 -4.811 -1.781 1.00 33.44 C ATOM 0 H ALA A 13 6.494 -2.043 -2.947 1.00 12.43 H new ATOM 0 HA ALA A 13 4.680 -2.990 -2.066 1.00 41.21 H new ATOM 0 HB1 ALA A 13 4.915 -5.349 -1.361 1.00 33.44 H new ATOM 0 HB2 ALA A 13 5.828 -5.011 -2.851 1.00 33.44 H new ATOM 0 HB3 ALA A 13 6.682 -5.145 -1.295 1.00 33.44 H new TER 222 ALA A 13