USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 hydrogens (77 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 4 DSN H2 : A 4 DSN N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 4 DSN H : A 4 DSN N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DTR HN2 : A 5 DTR N : A 4 DSN C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 DSN C :(H bumps) 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 DSN OG : rot 52:sc= 0.00156 USER MOD Single : A 6 SER OG : rot 60:sc= 1.05 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 1.829 2.039 -1.030 1.00 74.31 N HETATM 2 CA 4N3 A 1 2.410 2.566 0.198 1.00 22.55 C HETATM 3 CB 4N3 A 1 1.441 2.419 1.386 1.00 2.13 C HETATM 4 CG1 4N3 A 1 0.150 3.178 1.118 1.00 33.04 C HETATM 5 CG2 4N3 A 1 2.096 2.903 2.672 1.00 61.54 C HETATM 6 C 4N3 A 1 2.788 4.033 0.043 1.00 3.30 C HETATM 7 O 4N3 A 1 2.026 4.921 -0.243 1.00 42.45 O HETATM 8 CO1 4N3 A 1 2.564 1.394 -1.930 1.00 60.23 C HETATM 9 O2 4N3 A 1 3.521 1.911 -2.507 1.00 74.14 O HETATM 10 CD 4N3 A 1 2.161 -0.063 -2.227 1.00 3.04 C HETATM 11 CE 4N3 A 1 2.007 -0.833 -0.902 1.00 11.12 C HETATM 12 CF 4N3 A 1 3.377 -0.936 -0.205 1.00 70.20 C HETATM 13 CH 4N3 A 1 3.205 -1.621 1.164 1.00 50.53 C HETATM 14 CI 4N3 A 1 4.564 -1.674 1.886 1.00 5.10 C HETATM 15 CJ 4N3 A 1 5.294 -2.976 1.508 1.00 32.50 C HETATM 16 CK 4N3 A 1 6.802 -2.817 1.777 1.00 71.10 C HETATM 41 N 4FO A 2 4.098 4.341 0.250 1.00 4.35 N HETATM 42 CA 4FO A 2 4.635 5.710 0.252 1.00 44.44 C HETATM 43 C 4FO A 2 4.926 6.185 1.671 1.00 75.42 C HETATM 44 O 4FO A 2 5.113 7.380 1.894 1.00 72.14 O HETATM 45 CB 4FO A 2 5.915 5.801 -0.620 1.00 70.42 C HETATM 46 CG 4FO A 2 7.266 5.371 0.006 1.00 61.21 C HETATM 47 NZ 4FO A 2 8.438 5.552 -0.941 1.00 31.52 N ATOM 57 N GLY A 3 4.972 5.256 2.621 1.00 31.31 N ATOM 58 CA GLY A 3 5.252 5.617 3.998 1.00 21.14 C ATOM 59 C GLY A 3 6.300 4.723 4.631 1.00 60.44 C ATOM 60 O GLY A 3 6.190 4.358 5.801 1.00 21.31 O ATOM 0 H GLY A 3 4.820 4.260 2.461 1.00 31.31 H new ATOM 0 HA2 GLY A 3 5.591 6.652 4.037 1.00 21.14 H new ATOM 0 HA3 GLY A 3 4.332 5.560 4.579 1.00 21.14 H new HETATM 64 N DSN A 4 7.319 4.367 3.854 1.00 13.14 N HETATM 65 CA DSN A 4 8.392 3.511 4.346 1.00 1.20 C HETATM 66 C DSN A 4 9.109 4.162 5.526 1.00 75.25 C HETATM 67 O DSN A 4 9.771 3.486 6.313 1.00 74.30 O HETATM 68 CB DSN A 4 7.836 2.148 4.761 1.00 21.24 C HETATM 69 OG DSN A 4 8.825 1.139 4.651 1.00 72.44 O HETATM 0 HG DSN A 4 9.633 1.420 5.129 1.00 72.44 H new HETATM 0 HB3 DSN A 4 7.474 2.197 5.788 1.00 21.24 H new HETATM 0 HB2 DSN A 4 6.981 1.894 4.134 1.00 21.24 H new HETATM 0 HA DSN A 4 9.111 3.371 3.539 1.00 1.20 H new HETATM 75 N DTR A 5 8.971 5.478 5.640 1.00 33.41 N HETATM 76 CA DTR A 5 9.604 6.221 6.723 1.00 24.24 C HETATM 77 CB DTR A 5 9.074 5.743 8.076 1.00 72.20 C HETATM 78 CG DTR A 5 7.880 6.515 8.552 1.00 25.52 C HETATM 79 CD1 DTR A 5 6.720 6.735 7.867 1.00 42.14 C HETATM 80 NE1 DTR A 5 5.858 7.484 8.631 1.00 52.15 N HETATM 81 CE2 DTR A 5 6.454 7.762 9.832 1.00 63.31 C HETATM 82 CZ2 DTR A 5 5.982 8.483 10.925 1.00 55.21 C HETATM 83 CH2 DTR A 5 6.805 8.603 12.011 1.00 44.32 C HETATM 84 CZ3 DTR A 5 8.080 8.021 12.026 1.00 73.45 C HETATM 85 CE3 DTR A 5 8.551 7.305 10.941 1.00 35.45 C HETATM 86 CD2 DTR A 5 7.730 7.165 9.819 1.00 45.54 C HETATM 87 C DTR A 5 9.364 7.718 6.570 1.00 50.55 C HETATM 88 O DTR A 5 8.721 8.159 5.617 1.00 60.55 O HETATM 0 HZ3 DTR A 5 8.711 8.135 12.908 1.00 73.45 H new HETATM 0 HZ2 DTR A 5 4.991 8.936 10.916 1.00 55.21 H new HETATM 0 HH2 DTR A 5 6.463 9.162 12.882 1.00 44.32 H new HETATM 0 HE3 DTR A 5 9.545 6.858 10.961 1.00 35.45 H new HETATM 0 HE1 DTR A 5 4.925 7.784 8.349 1.00 52.15 H new HETATM 0 HD1 DTR A 5 6.509 6.370 6.862 1.00 42.14 H new HETATM 0 HB3 DTR A 5 8.810 4.688 8.003 1.00 72.20 H new HETATM 0 HB2 DTR A 5 9.868 5.822 8.818 1.00 72.20 H new HETATM 0 HA DTR A 5 10.677 6.038 6.676 1.00 24.24 H new ATOM 99 N SER A 6 9.884 8.497 7.513 1.00 11.10 N ATOM 100 CA SER A 6 9.722 9.946 7.484 1.00 72.04 C ATOM 101 C SER A 6 10.789 10.594 6.607 1.00 1.42 C ATOM 102 O SER A 6 11.675 11.309 7.003 1.00 61.34 O ATOM 103 CB SER A 6 9.793 10.517 8.901 1.00 4.21 C ATOM 104 OG SER A 6 11.123 10.499 9.392 1.00 73.32 O ATOM 0 H SER A 6 10.421 8.149 8.307 1.00 11.10 H new ATOM 0 HA SER A 6 8.743 10.169 7.060 1.00 72.04 H new ATOM 0 HB2 SER A 6 9.415 11.539 8.904 1.00 4.21 H new ATOM 0 HB3 SER A 6 9.150 9.937 9.563 1.00 4.21 H new ATOM 0 HG SER A 6 11.694 11.041 8.809 1.00 73.32 H new HETATM 110 N DAB A 7 10.713 10.329 5.274 1.00 72.02 N HETATM 111 CA DAB A 7 11.582 10.942 4.258 1.00 12.01 C HETATM 112 C DAB A 7 10.917 12.163 3.632 1.00 24.42 C HETATM 113 O DAB A 7 11.132 12.556 2.514 1.00 61.33 O HETATM 114 CB DAB A 7 11.960 9.911 3.162 1.00 13.54 C HETATM 115 CG DAB A 7 12.964 8.787 3.522 1.00 42.21 C HETATM 116 ND DAB A 7 13.340 7.929 2.328 1.00 0.42 N HETATM 0 HG3 DAB A 7 13.866 9.233 3.942 1.00 42.21 H new HETATM 0 HG2 DAB A 7 12.531 8.154 4.297 1.00 42.21 H new HETATM 0 HD2 DAB A 7 13.995 7.156 2.442 1.00 0.42 H new HETATM 0 HD1 DAB A 7 12.937 8.126 1.412 1.00 0.42 H new HETATM 0 HB3 DAB A 7 11.040 9.437 2.821 1.00 13.54 H new HETATM 0 HB2 DAB A 7 12.368 10.462 2.315 1.00 13.54 H new HETATM 0 HA DAB A 7 12.495 11.269 4.755 1.00 12.01 H new HETATM 126 N 4FO A 8 10.016 12.838 4.398 1.00 71.44 N HETATM 127 CA 4FO A 8 9.200 13.962 3.916 1.00 43.45 C HETATM 128 C 4FO A 8 8.415 13.575 2.668 1.00 14.12 C HETATM 129 O 4FO A 8 8.290 14.380 1.745 1.00 65.24 O HETATM 130 CB 4FO A 8 8.239 14.461 5.026 1.00 43.31 C HETATM 131 CG 4FO A 8 8.728 14.423 6.496 1.00 33.13 C HETATM 132 NZ 4FO A 8 7.865 15.256 7.426 1.00 75.25 N ATOM 142 N PHE A 9 7.881 12.358 2.644 1.00 50.44 N ATOM 143 CA PHE A 9 7.102 11.888 1.504 1.00 22.01 C ATOM 144 C PHE A 9 5.873 12.765 1.286 1.00 11.31 C ATOM 145 O PHE A 9 5.757 13.843 1.868 1.00 54.32 O ATOM 146 CB PHE A 9 6.674 10.434 1.717 1.00 41.51 C ATOM 147 CG PHE A 9 5.667 10.261 2.818 1.00 42.21 C ATOM 148 CD1 PHE A 9 6.065 10.262 4.145 1.00 1.40 C ATOM 149 CD2 PHE A 9 4.323 10.097 2.525 1.00 31.55 C ATOM 150 CE1 PHE A 9 5.141 10.104 5.161 1.00 60.53 C ATOM 151 CE2 PHE A 9 3.394 9.938 3.537 1.00 63.32 C ATOM 152 CZ PHE A 9 3.804 9.940 4.856 1.00 60.11 C ATOM 0 H PHE A 9 7.973 11.680 3.400 1.00 50.44 H new ATOM 0 HA PHE A 9 7.731 11.948 0.616 1.00 22.01 H new ATOM 0 HB2 PHE A 9 6.255 10.047 0.788 1.00 41.51 H new ATOM 0 HB3 PHE A 9 7.555 9.834 1.944 1.00 41.51 H new ATOM 0 HD1 PHE A 9 7.110 10.388 4.389 1.00 1.40 H new ATOM 0 HD2 PHE A 9 3.997 10.093 1.495 1.00 31.55 H new ATOM 0 HE1 PHE A 9 5.464 10.109 6.192 1.00 60.53 H new ATOM 0 HE2 PHE A 9 2.349 9.812 3.296 1.00 63.32 H new ATOM 0 HZ PHE A 9 3.080 9.814 5.648 1.00 60.11 H new ATOM 162 N GLU A 10 4.959 12.294 0.443 1.00 11.34 N ATOM 163 CA GLU A 10 3.739 13.037 0.147 1.00 21.55 C ATOM 164 C GLU A 10 2.737 12.914 1.292 1.00 51.53 C ATOM 165 O GLU A 10 1.625 12.419 1.108 1.00 61.21 O ATOM 166 CB GLU A 10 3.110 12.530 -1.152 1.00 42.12 C ATOM 167 CG GLU A 10 3.895 12.909 -2.397 1.00 4.35 C ATOM 168 CD GLU A 10 3.749 14.376 -2.754 1.00 65.31 C ATOM 169 OE1 GLU A 10 2.870 15.043 -2.170 1.00 42.42 O ATOM 170 OE2 GLU A 10 4.514 14.855 -3.617 1.00 54.43 O ATOM 0 H GLU A 10 5.040 11.403 -0.046 1.00 11.34 H new ATOM 0 HA GLU A 10 4.003 14.088 0.029 1.00 21.55 H new ATOM 0 HB2 GLU A 10 3.023 11.445 -1.104 1.00 42.12 H new ATOM 0 HB3 GLU A 10 2.099 12.928 -1.235 1.00 42.12 H new ATOM 0 HG2 GLU A 10 4.949 12.680 -2.241 1.00 4.35 H new ATOM 0 HG3 GLU A 10 3.557 12.299 -3.235 1.00 4.35 H new ATOM 177 N VAL A 11 3.139 13.370 2.474 1.00 21.20 N ATOM 178 CA VAL A 11 2.277 13.313 3.649 1.00 63.33 C ATOM 179 C VAL A 11 0.980 14.080 3.417 1.00 64.34 C ATOM 180 O VAL A 11 0.913 15.185 2.948 1.00 51.43 O ATOM 181 CB VAL A 11 2.984 13.885 4.892 1.00 41.33 C ATOM 182 CG1 VAL A 11 4.315 13.185 5.119 1.00 1.13 C ATOM 183 CG2 VAL A 11 3.180 15.387 4.748 1.00 10.02 C ATOM 0 H VAL A 11 4.056 13.783 2.643 1.00 21.20 H new ATOM 0 HA VAL A 11 2.048 12.262 3.823 1.00 63.33 H new ATOM 0 HB VAL A 11 2.353 13.705 5.763 1.00 41.33 H new ATOM 0 HG11 VAL A 11 4.800 13.603 6.001 1.00 1.13 H new ATOM 0 HG12 VAL A 11 4.145 12.119 5.269 1.00 1.13 H new ATOM 0 HG13 VAL A 11 4.956 13.331 4.250 1.00 1.13 H new ATOM 0 HG21 VAL A 11 3.681 15.775 5.635 1.00 10.02 H new ATOM 0 HG22 VAL A 11 3.790 15.592 3.868 1.00 10.02 H new ATOM 0 HG23 VAL A 11 2.210 15.872 4.638 1.00 10.02 H new HETATM 193 N 28J A 12 -0.167 13.442 3.776 1.00 24.01 N HETATM 194 CA 28J A 12 -1.510 13.980 3.525 1.00 21.43 C HETATM 195 CB 28J A 12 -1.926 14.967 4.640 1.00 42.30 C HETATM 196 CG2 28J A 12 -3.307 15.579 4.347 1.00 45.13 C HETATM 197 CG1 28J A 12 -1.883 14.277 6.020 1.00 64.04 C HETATM 198 CD1 28J A 12 -0.505 14.318 6.694 1.00 30.43 C HETATM 199 C 28J A 12 -2.531 12.863 3.304 1.00 2.02 C HETATM 200 O 28J A 12 -2.417 11.765 3.847 1.00 25.42 O ATOM 212 N ALA A 13 -3.538 13.168 2.493 1.00 72.23 N ATOM 213 CA ALA A 13 -4.590 12.206 2.186 1.00 65.03 C ATOM 214 C ALA A 13 -4.463 11.692 0.756 1.00 41.14 C ATOM 215 O ALA A 13 -3.568 12.132 0.035 1.00 22.44 O ATOM 216 CB ALA A 13 -5.959 12.833 2.404 1.00 44.00 C ATOM 0 H ALA A 13 -3.648 14.073 2.036 1.00 72.23 H new ATOM 0 HA ALA A 13 -4.480 11.357 2.861 1.00 65.03 H new ATOM 0 HB1 ALA A 13 -6.735 12.103 2.171 1.00 44.00 H new ATOM 0 HB2 ALA A 13 -6.055 13.145 3.444 1.00 44.00 H new ATOM 0 HB3 ALA A 13 -6.070 13.701 1.753 1.00 44.00 H new TER 222 ALA A 13