USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, 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 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 USER MOD Single : A 6 SER OG : rot 76:sc= 0.204 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.953 2.531 -0.082 1.00 71.12 N HETATM 2 CA 4N3 A 1 4.644 3.621 0.595 1.00 2.11 C HETATM 3 CB 4N3 A 1 3.648 4.601 1.243 1.00 44.14 C HETATM 4 CG1 4N3 A 1 2.930 3.939 2.410 1.00 43.44 C HETATM 5 CG2 4N3 A 1 2.652 5.108 0.211 1.00 34.10 C HETATM 6 C 4N3 A 1 5.541 4.388 -0.369 1.00 73.34 C HETATM 7 O 4N3 A 1 5.672 5.585 -0.395 1.00 13.12 O HETATM 8 CO1 4N3 A 1 3.812 1.336 0.482 1.00 21.33 C HETATM 9 O2 4N3 A 1 4.279 1.058 1.587 1.00 13.32 O HETATM 10 CD 4N3 A 1 3.020 0.288 -0.322 1.00 32.12 C HETATM 11 CE 4N3 A 1 1.691 -0.014 0.396 1.00 1.42 C HETATM 12 CF 4N3 A 1 0.619 0.993 -0.063 1.00 60.34 C HETATM 13 CH 4N3 A 1 -0.768 0.326 -0.005 1.00 63.44 C HETATM 14 CI 4N3 A 1 -0.891 -0.703 -1.146 1.00 14.43 C HETATM 15 CJ 4N3 A 1 -1.503 -0.022 -2.384 1.00 44.34 C HETATM 16 CK 4N3 A 1 -0.374 0.530 -3.276 1.00 74.43 C HETATM 41 N 4FO A 2 6.240 3.637 -1.264 1.00 45.14 N HETATM 42 CA 4FO A 2 7.234 4.182 -2.202 1.00 24.25 C HETATM 43 C 4FO A 2 6.568 5.038 -3.272 1.00 13.34 C HETATM 44 O 4FO A 2 5.579 5.714 -2.991 1.00 33.13 O HETATM 45 CB 4FO A 2 8.311 5.003 -1.446 1.00 3.21 C HETATM 46 CG 4FO A 2 9.628 5.350 -2.186 1.00 25.15 C HETATM 47 NZ 4FO A 2 10.447 6.406 -1.467 1.00 0.11 N ATOM 57 N GLY A 3 7.098 5.004 -4.491 1.00 32.04 N ATOM 58 CA GLY A 3 6.521 5.780 -5.572 1.00 51.44 C ATOM 59 C GLY A 3 7.542 6.148 -6.631 1.00 10.23 C ATOM 60 O GLY A 3 8.620 6.651 -6.314 1.00 41.14 O ATOM 0 H GLY A 3 7.917 4.453 -4.749 1.00 32.04 H new ATOM 0 HA2 GLY A 3 5.713 5.211 -6.033 1.00 51.44 H new ATOM 0 HA3 GLY A 3 6.079 6.690 -5.166 1.00 51.44 H new ATOM 64 N SER A 4 7.203 5.896 -7.891 1.00 22.41 N ATOM 65 CA SER A 4 8.101 6.198 -8.999 1.00 40.42 C ATOM 66 C SER A 4 7.337 6.253 -10.318 1.00 74.34 C ATOM 67 O SER A 4 6.269 5.656 -10.454 1.00 74.43 O ATOM 68 CB SER A 4 9.213 5.151 -9.084 1.00 33.34 C ATOM 69 OG SER A 4 8.773 3.995 -9.776 1.00 32.03 O ATOM 0 H SER A 4 6.313 5.483 -8.170 1.00 22.41 H new ATOM 0 HA SER A 4 8.547 7.176 -8.816 1.00 40.42 H new ATOM 0 HB2 SER A 4 10.079 5.576 -9.592 1.00 33.34 H new ATOM 0 HB3 SER A 4 9.536 4.877 -8.080 1.00 33.34 H new ATOM 0 HG SER A 4 9.502 3.342 -9.818 1.00 32.03 H new ATOM 75 N TRP A 5 7.891 6.972 -11.287 1.00 3.42 N ATOM 76 CA TRP A 5 7.262 7.105 -12.596 1.00 44.51 C ATOM 77 C TRP A 5 7.723 5.997 -13.536 1.00 42.35 C ATOM 78 O TRP A 5 6.967 5.076 -13.842 1.00 73.42 O ATOM 79 CB TRP A 5 7.584 8.472 -13.203 1.00 12.45 C ATOM 80 CG TRP A 5 7.306 8.550 -14.673 1.00 70.13 C ATOM 81 CD1 TRP A 5 6.160 8.171 -15.312 1.00 12.01 C ATOM 82 CD2 TRP A 5 8.192 9.035 -15.688 1.00 73.43 C ATOM 83 NE1 TRP A 5 6.280 8.391 -16.663 1.00 14.01 N ATOM 84 CE2 TRP A 5 7.516 8.921 -16.919 1.00 44.24 C ATOM 85 CE3 TRP A 5 9.488 9.555 -15.677 1.00 44.41 C ATOM 86 CZ2 TRP A 5 8.096 9.308 -18.125 1.00 2.35 C ATOM 87 CZ3 TRP A 5 10.063 9.939 -16.874 1.00 75.11 C ATOM 88 CH2 TRP A 5 9.367 9.815 -18.084 1.00 72.31 C ATOM 0 H TRP A 5 8.775 7.472 -11.191 1.00 3.42 H new ATOM 0 HA TRP A 5 6.183 7.019 -12.464 1.00 44.51 H new ATOM 0 HB2 TRP A 5 7.001 9.236 -12.689 1.00 12.45 H new ATOM 0 HB3 TRP A 5 8.635 8.701 -13.027 1.00 12.45 H new ATOM 0 HD1 TRP A 5 5.288 7.759 -14.827 1.00 12.01 H new ATOM 0 HE1 TRP A 5 5.564 8.192 -17.362 1.00 14.01 H new ATOM 0 HE3 TRP A 5 10.032 9.655 -14.749 1.00 44.41 H new ATOM 0 HZ2 TRP A 5 7.562 9.212 -19.059 1.00 2.35 H new ATOM 0 HZ3 TRP A 5 11.065 10.341 -16.877 1.00 75.11 H new ATOM 0 HH2 TRP A 5 9.843 10.126 -19.002 1.00 72.31 H new ATOM 99 N SER A 6 8.968 6.093 -13.992 1.00 2.10 N ATOM 100 CA SER A 6 9.528 5.100 -14.901 1.00 21.21 C ATOM 101 C SER A 6 9.724 3.763 -14.191 1.00 53.34 C ATOM 102 O SER A 6 9.670 3.593 -13.000 1.00 4.21 O ATOM 103 CB SER A 6 10.862 5.590 -15.466 1.00 65.25 C ATOM 104 OG SER A 6 10.664 6.397 -16.614 1.00 2.51 O ATOM 0 H SER A 6 9.608 6.848 -13.747 1.00 2.10 H new ATOM 0 HA SER A 6 8.825 4.957 -15.721 1.00 21.21 H new ATOM 0 HB2 SER A 6 11.396 6.159 -14.705 1.00 65.25 H new ATOM 0 HB3 SER A 6 11.488 4.735 -15.722 1.00 65.25 H new ATOM 0 HG SER A 6 10.348 7.283 -16.340 1.00 2.51 H new HETATM 110 N DAB A 7 9.978 2.691 -14.991 1.00 54.14 N HETATM 111 CA DAB A 7 10.298 1.345 -14.493 1.00 13.14 C HETATM 112 C DAB A 7 9.237 0.857 -13.513 1.00 71.53 C HETATM 113 O DAB A 7 8.217 1.448 -13.264 1.00 23.23 O HETATM 114 CB DAB A 7 11.698 1.323 -13.827 1.00 3.31 C HETATM 115 CG DAB A 7 11.815 1.743 -12.340 1.00 11.15 C HETATM 116 ND DAB A 7 13.108 1.279 -11.696 1.00 43.33 N HETATM 0 HG3 DAB A 7 11.748 2.829 -12.268 1.00 11.15 H new HETATM 0 HG2 DAB A 7 10.971 1.334 -11.785 1.00 11.15 H new HETATM 0 HD2 DAB A 7 13.297 1.497 -10.718 1.00 43.33 H new HETATM 0 HD1 DAB A 7 13.788 0.749 -12.241 1.00 43.33 H new HETATM 0 HB3 DAB A 7 12.093 0.311 -13.918 1.00 3.31 H new HETATM 0 HB2 DAB A 7 12.352 1.973 -14.408 1.00 3.31 H new HETATM 0 HA DAB A 7 10.310 0.668 -15.347 1.00 13.14 H new HETATM 126 N 4FO A 8 9.467 -0.334 -12.894 1.00 60.44 N HETATM 127 CA 4FO A 8 8.502 -1.008 -12.012 1.00 52.44 C HETATM 128 C 4FO A 8 8.206 -0.164 -10.778 1.00 73.01 C HETATM 129 O 4FO A 8 8.767 0.921 -10.625 1.00 41.01 O HETATM 130 CB 4FO A 8 7.190 -1.328 -12.775 1.00 31.20 C HETATM 131 CG 4FO A 8 7.266 -2.246 -14.022 1.00 25.15 C HETATM 132 NZ 4FO A 8 8.279 -3.365 -13.868 1.00 25.14 N ATOM 142 N PHE A 9 7.340 -0.660 -9.901 1.00 35.03 N ATOM 143 CA PHE A 9 6.991 0.059 -8.681 1.00 34.22 C ATOM 144 C PHE A 9 8.063 -0.130 -7.612 1.00 64.14 C ATOM 145 O PHE A 9 8.542 -1.241 -7.390 1.00 25.44 O ATOM 146 CB PHE A 9 5.637 -0.420 -8.151 1.00 3.20 C ATOM 147 CG PHE A 9 4.573 -0.498 -9.208 1.00 42.41 C ATOM 148 CD1 PHE A 9 4.397 0.540 -10.110 1.00 34.33 C ATOM 149 CD2 PHE A 9 3.750 -1.608 -9.301 1.00 32.13 C ATOM 150 CE1 PHE A 9 3.418 0.471 -11.083 1.00 34.22 C ATOM 151 CE2 PHE A 9 2.769 -1.683 -10.272 1.00 43.21 C ATOM 152 CZ PHE A 9 2.604 -0.642 -11.165 1.00 32.21 C ATOM 0 H PHE A 9 6.867 -1.557 -10.012 1.00 35.03 H new ATOM 0 HA PHE A 9 6.925 1.120 -8.921 1.00 34.22 H new ATOM 0 HB2 PHE A 9 5.761 -1.404 -7.698 1.00 3.20 H new ATOM 0 HB3 PHE A 9 5.305 0.255 -7.362 1.00 3.20 H new ATOM 0 HD1 PHE A 9 5.032 1.412 -10.052 1.00 34.33 H new ATOM 0 HD2 PHE A 9 3.876 -2.425 -8.606 1.00 32.13 H new ATOM 0 HE1 PHE A 9 3.289 1.287 -11.779 1.00 34.22 H new ATOM 0 HE2 PHE A 9 2.133 -2.554 -10.332 1.00 43.21 H new ATOM 0 HZ PHE A 9 1.840 -0.698 -11.926 1.00 32.21 H new ATOM 162 N GLU A 10 8.435 0.964 -6.956 1.00 4.23 N ATOM 163 CA GLU A 10 9.453 0.919 -5.912 1.00 14.22 C ATOM 164 C GLU A 10 8.826 1.108 -4.533 1.00 61.12 C ATOM 165 O GLU A 10 9.351 1.842 -3.696 1.00 15.32 O ATOM 166 CB GLU A 10 10.512 1.996 -6.154 1.00 41.24 C ATOM 167 CG GLU A 10 11.347 1.759 -7.401 1.00 60.34 C ATOM 168 CD GLU A 10 12.295 0.584 -7.254 1.00 1.41 C ATOM 169 OE1 GLU A 10 12.414 0.055 -6.129 1.00 44.13 O ATOM 170 OE2 GLU A 10 12.918 0.195 -8.264 1.00 74.21 O ATOM 0 H GLU A 10 8.048 1.892 -7.128 1.00 4.23 H new ATOM 0 HA GLU A 10 9.928 -0.061 -5.946 1.00 14.22 H new ATOM 0 HB2 GLU A 10 10.020 2.965 -6.235 1.00 41.24 H new ATOM 0 HB3 GLU A 10 11.173 2.045 -5.288 1.00 41.24 H new ATOM 0 HG2 GLU A 10 10.685 1.583 -8.249 1.00 60.34 H new ATOM 0 HG3 GLU A 10 11.921 2.658 -7.626 1.00 60.34 H new ATOM 177 N VAL A 11 7.700 0.440 -4.305 1.00 31.31 N ATOM 178 CA VAL A 11 7.001 0.532 -3.029 1.00 1.54 C ATOM 179 C VAL A 11 7.227 -0.718 -2.186 1.00 50.03 C ATOM 180 O VAL A 11 7.138 -0.762 -0.987 1.00 43.34 O ATOM 181 CB VAL A 11 5.488 0.736 -3.231 1.00 32.52 C ATOM 182 CG1 VAL A 11 5.202 2.133 -3.760 1.00 23.22 C ATOM 183 CG2 VAL A 11 4.929 -0.323 -4.169 1.00 62.34 C ATOM 0 H VAL A 11 7.252 -0.171 -4.988 1.00 31.31 H new ATOM 0 HA VAL A 11 7.410 1.397 -2.506 1.00 1.54 H new ATOM 0 HB VAL A 11 4.993 0.632 -2.265 1.00 32.52 H new ATOM 0 HG11 VAL A 11 4.128 2.258 -3.896 1.00 23.22 H new ATOM 0 HG12 VAL A 11 5.566 2.873 -3.048 1.00 23.22 H new ATOM 0 HG13 VAL A 11 5.707 2.271 -4.716 1.00 23.22 H new ATOM 0 HG21 VAL A 11 3.859 -0.164 -4.301 1.00 62.34 H new ATOM 0 HG22 VAL A 11 5.428 -0.253 -5.136 1.00 62.34 H new ATOM 0 HG23 VAL A 11 5.099 -1.312 -3.744 1.00 62.34 H new HETATM 193 N 28J A 12 7.551 -1.850 -2.868 1.00 23.23 N HETATM 194 CA 28J A 12 7.696 -3.168 -2.235 1.00 44.44 C HETATM 195 CB 28J A 12 8.926 -3.917 -2.798 1.00 63.11 C HETATM 196 CG2 28J A 12 8.648 -4.446 -4.216 1.00 33.13 C HETATM 197 CG1 28J A 12 10.177 -3.014 -2.755 1.00 64.45 C HETATM 198 CD1 28J A 12 11.499 -3.786 -2.639 1.00 11.52 C HETATM 199 C 28J A 12 6.406 -3.982 -2.328 1.00 53.25 C HETATM 200 O 28J A 12 6.417 -5.212 -2.353 1.00 73.11 O ATOM 212 N ALA A 13 5.286 -3.267 -2.378 1.00 23.10 N ATOM 213 CA ALA A 13 3.978 -3.903 -2.468 1.00 54.42 C ATOM 214 C ALA A 13 3.769 -4.893 -1.328 1.00 35.12 C ATOM 215 O ALA A 13 3.937 -6.101 -1.503 1.00 54.41 O ATOM 216 CB ALA A 13 3.821 -4.600 -3.811 1.00 61.22 C ATOM 0 H ALA A 13 5.259 -2.248 -2.358 1.00 23.10 H new ATOM 0 HA ALA A 13 3.218 -3.127 -2.383 1.00 54.42 H new ATOM 0 HB1 ALA A 13 2.839 -5.071 -3.864 1.00 61.22 H new ATOM 0 HB2 ALA A 13 3.917 -3.869 -4.614 1.00 61.22 H new ATOM 0 HB3 ALA A 13 4.594 -5.361 -3.919 1.00 61.22 H new TER 222 ALA A 13