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 -86:sc= 0.343 USER MOD Single : A 6 SER OG : rot 180:sc= -0.308 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.490 2.682 -0.545 1.00 23.33 N HETATM 2 CA 4N3 A 1 3.478 4.062 -0.075 1.00 64.22 C HETATM 3 CB 4N3 A 1 2.141 4.754 -0.400 1.00 24.34 C HETATM 4 CG1 4N3 A 1 2.081 6.129 0.249 1.00 34.33 C HETATM 5 CG2 4N3 A 1 0.972 3.891 0.050 1.00 54.10 C HETATM 6 C 4N3 A 1 4.616 4.864 -0.695 1.00 24.44 C HETATM 7 O 4N3 A 1 5.452 5.475 -0.079 1.00 1.23 O HETATM 8 CO1 4N3 A 1 3.336 1.659 0.290 1.00 31.20 C HETATM 9 O2 4N3 A 1 3.185 1.802 1.503 1.00 3.14 O HETATM 10 CD 4N3 A 1 3.351 0.253 -0.339 1.00 43.25 C HETATM 11 CE 4N3 A 1 2.410 -0.674 0.452 1.00 62.34 C HETATM 12 CF 4N3 A 1 0.973 -0.523 -0.082 1.00 33.45 C HETATM 13 CH 4N3 A 1 -0.014 -1.142 0.926 1.00 54.14 C HETATM 14 CI 4N3 A 1 0.112 -2.677 0.892 1.00 14.33 C HETATM 15 CJ 4N3 A 1 -0.954 -3.298 1.815 1.00 50.44 C HETATM 16 CK 4N3 A 1 -0.608 -4.775 2.077 1.00 23.14 C HETATM 41 N 4FO A 2 4.673 4.874 -2.055 1.00 71.01 N HETATM 42 CA 4FO A 2 5.753 5.499 -2.833 1.00 1.43 C HETATM 43 C 4FO A 2 5.621 5.174 -4.316 1.00 35.12 C HETATM 44 O 4FO A 2 4.772 4.368 -4.695 1.00 61.22 O HETATM 45 CB 4FO A 2 5.769 7.035 -2.616 1.00 44.12 C HETATM 46 CG 4FO A 2 4.743 7.900 -3.391 1.00 10.31 C HETATM 47 NZ 4FO A 2 3.306 7.506 -3.106 1.00 31.21 N ATOM 57 N GLY A 3 6.458 5.788 -5.147 1.00 33.32 N ATOM 58 CA GLY A 3 6.409 5.529 -6.574 1.00 13.50 C ATOM 59 C GLY A 3 7.693 5.919 -7.278 1.00 64.41 C ATOM 60 O GLY A 3 8.078 7.088 -7.281 1.00 22.14 O ATOM 0 H GLY A 3 7.169 6.460 -4.857 1.00 33.32 H new ATOM 0 HA2 GLY A 3 6.214 4.470 -6.741 1.00 13.50 H new ATOM 0 HA3 GLY A 3 5.576 6.080 -7.012 1.00 13.50 H new ATOM 64 N SER A 4 8.360 4.936 -7.876 1.00 11.12 N ATOM 65 CA SER A 4 9.612 5.181 -8.582 1.00 21.12 C ATOM 66 C SER A 4 9.387 6.085 -9.790 1.00 12.23 C ATOM 67 O SER A 4 8.285 6.592 -10.003 1.00 22.34 O ATOM 68 CB SER A 4 10.236 3.858 -9.030 1.00 43.02 C ATOM 69 OG SER A 4 9.667 3.413 -10.249 1.00 64.04 O ATOM 0 H SER A 4 8.054 3.963 -7.885 1.00 11.12 H new ATOM 0 HA SER A 4 10.295 5.683 -7.897 1.00 21.12 H new ATOM 0 HB2 SER A 4 11.312 3.982 -9.151 1.00 43.02 H new ATOM 0 HB3 SER A 4 10.087 3.102 -8.258 1.00 43.02 H new ATOM 0 HG SER A 4 8.855 2.896 -10.062 1.00 64.04 H new ATOM 75 N TRP A 5 10.438 6.283 -10.577 1.00 22.14 N ATOM 76 CA TRP A 5 10.356 7.126 -11.764 1.00 3.32 C ATOM 77 C TRP A 5 9.941 6.311 -12.983 1.00 70.22 C ATOM 78 O TRP A 5 8.812 6.423 -13.461 1.00 43.25 O ATOM 79 CB TRP A 5 11.701 7.808 -12.024 1.00 73.42 C ATOM 80 CG TRP A 5 11.820 8.377 -13.405 1.00 42.43 C ATOM 81 CD1 TRP A 5 10.918 9.181 -14.041 1.00 53.22 C ATOM 82 CD2 TRP A 5 12.904 8.185 -14.321 1.00 72.40 C ATOM 83 NE1 TRP A 5 11.375 9.500 -15.297 1.00 70.32 N ATOM 84 CE2 TRP A 5 12.592 8.902 -15.493 1.00 34.53 C ATOM 85 CE3 TRP A 5 14.108 7.478 -14.265 1.00 2.14 C ATOM 86 CZ2 TRP A 5 13.440 8.929 -16.596 1.00 42.52 C ATOM 87 CZ3 TRP A 5 14.949 7.507 -15.361 1.00 21.33 C ATOM 88 CH2 TRP A 5 14.613 8.229 -16.513 1.00 73.35 C ATOM 0 H TRP A 5 11.357 5.871 -10.415 1.00 22.14 H new ATOM 0 HA TRP A 5 9.598 7.889 -11.586 1.00 3.32 H new ATOM 0 HB2 TRP A 5 11.842 8.607 -11.296 1.00 73.42 H new ATOM 0 HB3 TRP A 5 12.503 7.087 -11.865 1.00 73.42 H new ATOM 0 HD1 TRP A 5 9.982 9.517 -13.619 1.00 53.22 H new ATOM 0 HE1 TRP A 5 10.887 10.087 -15.974 1.00 70.32 H new ATOM 0 HE3 TRP A 5 14.376 6.919 -13.381 1.00 2.14 H new ATOM 0 HZ2 TRP A 5 13.181 9.483 -17.486 1.00 42.52 H new ATOM 0 HZ3 TRP A 5 15.882 6.963 -15.329 1.00 21.33 H new ATOM 0 HH2 TRP A 5 15.293 8.233 -17.352 1.00 73.35 H new ATOM 99 N SER A 6 10.860 5.490 -13.482 1.00 32.11 N ATOM 100 CA SER A 6 10.589 4.658 -14.649 1.00 22.05 C ATOM 101 C SER A 6 9.501 3.632 -14.344 1.00 4.51 C ATOM 102 O SER A 6 8.841 3.596 -13.337 1.00 53.40 O ATOM 103 CB SER A 6 11.865 3.946 -15.100 1.00 65.43 C ATOM 104 OG SER A 6 11.709 3.392 -16.395 1.00 62.32 O ATOM 0 H SER A 6 11.798 5.383 -13.097 1.00 32.11 H new ATOM 0 HA SER A 6 10.238 5.305 -15.453 1.00 22.05 H new ATOM 0 HB2 SER A 6 12.697 4.650 -15.100 1.00 65.43 H new ATOM 0 HB3 SER A 6 12.115 3.157 -14.391 1.00 65.43 H new ATOM 0 HG SER A 6 12.539 2.944 -16.661 1.00 62.32 H new HETATM 110 N DAB A 7 9.278 2.692 -15.303 1.00 51.32 N HETATM 111 CA DAB A 7 8.349 1.562 -15.152 1.00 65.21 C HETATM 112 C DAB A 7 8.561 0.853 -13.819 1.00 73.04 C HETATM 113 O DAB A 7 9.605 0.831 -13.218 1.00 74.03 O HETATM 114 CB DAB A 7 8.505 0.561 -16.327 1.00 11.03 C HETATM 115 CG DAB A 7 9.931 0.092 -16.713 1.00 12.13 C HETATM 116 ND DAB A 7 10.731 -0.402 -15.522 1.00 32.10 N HETATM 0 HG3 DAB A 7 9.858 -0.706 -17.452 1.00 12.13 H new HETATM 0 HG2 DAB A 7 10.464 0.917 -17.186 1.00 12.13 H new HETATM 0 HD2 DAB A 7 11.686 -0.737 -15.652 1.00 32.10 H new HETATM 0 HD1 DAB A 7 10.314 -0.399 -14.591 1.00 32.10 H new HETATM 0 HB3 DAB A 7 7.918 -0.325 -16.088 1.00 11.03 H new HETATM 0 HB2 DAB A 7 8.054 1.013 -17.210 1.00 11.03 H new HETATM 0 HA DAB A 7 7.334 1.960 -15.169 1.00 65.21 H new HETATM 0 H2 DAB A 7 9.254 3.263 -16.148 1.00 51.32 H new HETATM 126 N 4FO A 8 7.485 0.215 -13.280 1.00 64.33 N HETATM 127 CA 4FO A 8 7.480 -0.418 -11.953 1.00 20.22 C HETATM 128 C 4FO A 8 7.399 0.628 -10.847 1.00 25.41 C HETATM 129 O 4FO A 8 7.428 1.826 -11.130 1.00 32.43 O HETATM 130 CB 4FO A 8 6.309 -1.427 -11.829 1.00 14.14 C HETATM 131 CG 4FO A 8 6.312 -2.678 -12.744 1.00 11.22 C HETATM 132 NZ 4FO A 8 5.602 -2.443 -14.064 1.00 62.32 N ATOM 142 N PHE A 9 7.309 0.181 -9.598 1.00 44.35 N ATOM 143 CA PHE A 9 7.236 1.094 -8.464 1.00 1.14 C ATOM 144 C PHE A 9 8.576 1.168 -7.738 1.00 3.22 C ATOM 145 O PHE A 9 9.585 0.656 -8.222 1.00 52.34 O ATOM 146 CB PHE A 9 6.141 0.647 -7.493 1.00 3.55 C ATOM 147 CG PHE A 9 4.853 0.277 -8.171 1.00 24.44 C ATOM 148 CD1 PHE A 9 4.329 1.075 -9.174 1.00 74.01 C ATOM 149 CD2 PHE A 9 4.168 -0.871 -7.805 1.00 11.41 C ATOM 150 CE1 PHE A 9 3.143 0.736 -9.799 1.00 3.30 C ATOM 151 CE2 PHE A 9 2.982 -1.215 -8.427 1.00 2.44 C ATOM 152 CZ PHE A 9 2.470 -0.410 -9.426 1.00 31.53 C ATOM 0 H PHE A 9 7.285 -0.807 -9.346 1.00 44.35 H new ATOM 0 HA PHE A 9 6.993 2.087 -8.843 1.00 1.14 H new ATOM 0 HB2 PHE A 9 6.500 -0.209 -6.922 1.00 3.55 H new ATOM 0 HB3 PHE A 9 5.950 1.449 -6.780 1.00 3.55 H new ATOM 0 HD1 PHE A 9 4.852 1.972 -9.471 1.00 74.01 H new ATOM 0 HD2 PHE A 9 4.565 -1.504 -7.025 1.00 11.41 H new ATOM 0 HE1 PHE A 9 2.743 1.368 -10.579 1.00 3.30 H new ATOM 0 HE2 PHE A 9 2.457 -2.112 -8.132 1.00 2.44 H new ATOM 0 HZ PHE A 9 1.544 -0.677 -9.914 1.00 31.53 H new ATOM 162 N GLU A 10 8.577 1.810 -6.573 1.00 63.34 N ATOM 163 CA GLU A 10 9.793 1.952 -5.782 1.00 4.15 C ATOM 164 C GLU A 10 9.677 1.190 -4.465 1.00 25.43 C ATOM 165 O GLU A 10 10.614 0.512 -4.042 1.00 63.23 O ATOM 166 CB GLU A 10 10.078 3.430 -5.505 1.00 21.34 C ATOM 167 CG GLU A 10 11.203 3.657 -4.509 1.00 30.44 C ATOM 168 CD GLU A 10 12.457 2.878 -4.857 1.00 52.44 C ATOM 169 OE1 GLU A 10 12.970 3.056 -5.982 1.00 65.40 O ATOM 170 OE2 GLU A 10 12.924 2.093 -4.007 1.00 21.31 O ATOM 0 H GLU A 10 7.750 2.239 -6.157 1.00 63.34 H new ATOM 0 HA GLU A 10 10.620 1.531 -6.354 1.00 4.15 H new ATOM 0 HB2 GLU A 10 10.329 3.925 -6.443 1.00 21.34 H new ATOM 0 HB3 GLU A 10 9.170 3.902 -5.129 1.00 21.34 H new ATOM 0 HG2 GLU A 10 11.440 4.720 -4.470 1.00 30.44 H new ATOM 0 HG3 GLU A 10 10.865 3.369 -3.513 1.00 30.44 H new ATOM 177 N VAL A 11 8.521 1.306 -3.820 1.00 11.31 N ATOM 178 CA VAL A 11 8.281 0.628 -2.552 1.00 0.55 C ATOM 179 C VAL A 11 8.453 -0.880 -2.693 1.00 53.34 C ATOM 180 O VAL A 11 8.705 -1.629 -1.787 1.00 15.15 O ATOM 181 CB VAL A 11 6.868 0.925 -2.015 1.00 50.11 C ATOM 182 CG1 VAL A 11 6.729 2.398 -1.663 1.00 55.34 C ATOM 183 CG2 VAL A 11 5.815 0.509 -3.031 1.00 32.12 C ATOM 0 H VAL A 11 7.735 1.864 -4.155 1.00 11.31 H new ATOM 0 HA VAL A 11 9.018 1.010 -1.845 1.00 0.55 H new ATOM 0 HB VAL A 11 6.713 0.343 -1.106 1.00 50.11 H new ATOM 0 HG11 VAL A 11 5.724 2.589 -1.285 1.00 55.34 H new ATOM 0 HG12 VAL A 11 7.460 2.660 -0.898 1.00 55.34 H new ATOM 0 HG13 VAL A 11 6.903 3.003 -2.553 1.00 55.34 H new ATOM 0 HG21 VAL A 11 4.823 0.726 -2.636 1.00 32.12 H new ATOM 0 HG22 VAL A 11 5.965 1.062 -3.958 1.00 32.12 H new ATOM 0 HG23 VAL A 11 5.902 -0.560 -3.228 1.00 32.12 H new HETATM 193 N 28J A 12 8.305 -1.385 -3.948 1.00 60.20 N HETATM 194 CA 28J A 12 8.326 -2.821 -4.255 1.00 22.11 C HETATM 195 CB 28J A 12 8.288 -3.059 -5.782 1.00 75.52 C HETATM 196 CG2 28J A 12 6.879 -2.803 -6.344 1.00 54.42 C HETATM 197 CG1 28J A 12 9.356 -2.201 -6.492 1.00 22.52 C HETATM 198 CD1 28J A 12 9.658 -2.645 -7.930 1.00 14.43 C HETATM 199 C 28J A 12 7.227 -3.573 -3.504 1.00 71.32 C HETATM 200 O 28J A 12 7.379 -4.735 -3.127 1.00 0.44 O ATOM 212 N ALA A 13 6.111 -2.884 -3.292 1.00 54.14 N ATOM 213 CA ALA A 13 4.974 -3.467 -2.590 1.00 63.10 C ATOM 214 C ALA A 13 5.389 -3.999 -1.222 1.00 74.44 C ATOM 215 O ALA A 13 5.788 -5.157 -1.091 1.00 72.23 O ATOM 216 CB ALA A 13 4.351 -4.577 -3.424 1.00 3.21 C ATOM 0 H ALA A 13 5.970 -1.921 -3.596 1.00 54.14 H new ATOM 0 HA ALA A 13 4.232 -2.684 -2.437 1.00 63.10 H new ATOM 0 HB1 ALA A 13 3.503 -5.003 -2.887 1.00 3.21 H new ATOM 0 HB2 ALA A 13 4.010 -4.169 -4.376 1.00 3.21 H new ATOM 0 HB3 ALA A 13 5.093 -5.355 -3.607 1.00 3.21 H new TER 222 ALA A 13