USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, 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 Single : A 4 DSN OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0899 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 1.452 1.736 0.308 1.00 63.30 N HETATM 2 CA 4N3 A 1 2.429 2.788 0.558 1.00 43.42 C HETATM 3 CB 4N3 A 1 2.185 3.471 1.917 1.00 73.54 C HETATM 4 CG1 4N3 A 1 0.778 4.047 1.979 1.00 51.10 C HETATM 5 CG2 4N3 A 1 3.225 4.553 2.165 1.00 74.01 C HETATM 6 C 4N3 A 1 2.395 3.843 -0.541 1.00 42.04 C HETATM 7 O 4N3 A 1 1.446 4.534 -0.814 1.00 23.34 O HETATM 8 CO1 4N3 A 1 1.743 0.676 -0.440 1.00 43.34 C HETATM 9 O2 4N3 A 1 2.782 0.584 -1.095 1.00 55.45 O HETATM 10 CD 4N3 A 1 0.703 -0.460 -0.452 1.00 44.12 C HETATM 11 CE 4N3 A 1 1.427 -1.819 -0.424 1.00 1.04 C HETATM 12 CF 4N3 A 1 1.696 -2.288 -1.866 1.00 71.31 C HETATM 13 CH 4N3 A 1 0.522 -3.162 -2.347 1.00 44.54 C HETATM 14 CI 4N3 A 1 -0.528 -2.274 -3.040 1.00 55.33 C HETATM 15 CJ 4N3 A 1 -1.387 -3.138 -3.982 1.00 53.12 C HETATM 16 CK 4N3 A 1 -2.294 -2.227 -4.831 1.00 45.23 C HETATM 41 N 4FO A 2 3.542 4.000 -1.259 1.00 73.53 N HETATM 42 CA 4FO A 2 3.739 5.034 -2.285 1.00 45.35 C HETATM 43 C 4FO A 2 4.207 6.344 -1.661 1.00 21.30 C HETATM 44 O 4FO A 2 3.668 7.403 -1.978 1.00 0.22 O HETATM 45 CB 4FO A 2 4.750 4.557 -3.361 1.00 5.35 C HETATM 46 CG 4FO A 2 6.115 3.991 -2.891 1.00 13.32 C HETATM 47 NZ 4FO A 2 6.920 3.379 -4.022 1.00 55.52 N ATOM 57 N GLY A 3 5.208 6.274 -0.788 1.00 73.10 N ATOM 58 CA GLY A 3 5.723 7.473 -0.153 1.00 31.31 C ATOM 59 C GLY A 3 7.237 7.490 -0.090 1.00 43.41 C ATOM 60 O GLY A 3 7.862 8.530 -0.299 1.00 11.40 O ATOM 0 H GLY A 3 5.671 5.409 -0.510 1.00 73.10 H new ATOM 0 HA2 GLY A 3 5.375 8.349 -0.701 1.00 31.31 H new ATOM 0 HA3 GLY A 3 5.319 7.548 0.857 1.00 31.31 H new HETATM 64 N DSN A 4 7.830 6.336 0.200 1.00 14.40 N HETATM 65 CA DSN A 4 9.281 6.223 0.288 1.00 73.21 C HETATM 66 C DSN A 4 9.708 5.792 1.688 1.00 61.54 C HETATM 67 O DSN A 4 10.589 4.947 1.847 1.00 45.05 O HETATM 68 CB DSN A 4 9.799 5.222 -0.747 1.00 33.12 C HETATM 69 OG DSN A 4 11.104 5.564 -1.178 1.00 43.34 O HETATM 0 HG DSN A 4 11.413 4.908 -1.838 1.00 43.34 H new HETATM 0 HB3 DSN A 4 9.805 4.220 -0.317 1.00 33.12 H new HETATM 0 HB2 DSN A 4 9.125 5.197 -1.603 1.00 33.12 H new HETATM 0 HA DSN A 4 9.711 7.203 0.082 1.00 73.21 H new HETATM 75 N DTR A 5 9.077 6.378 2.698 1.00 31.44 N HETATM 76 CA DTR A 5 9.391 6.055 4.086 1.00 61.43 C HETATM 77 CB DTR A 5 8.704 4.751 4.495 1.00 31.05 C HETATM 78 CG DTR A 5 7.329 4.955 5.055 1.00 34.03 C HETATM 79 CD1 DTR A 5 6.307 5.657 4.483 1.00 74.01 C HETATM 80 NE1 DTR A 5 5.198 5.619 5.294 1.00 70.21 N HETATM 81 CE2 DTR A 5 5.491 4.885 6.413 1.00 14.42 C HETATM 82 CZ2 DTR A 5 4.698 4.569 7.513 1.00 31.12 C HETATM 83 CH2 DTR A 5 5.259 3.808 8.502 1.00 2.14 C HETATM 84 CZ3 DTR A 5 6.584 3.361 8.413 1.00 22.14 C HETATM 85 CE3 DTR A 5 7.372 3.674 7.322 1.00 4.45 C HETATM 86 CD2 DTR A 5 6.825 4.450 6.297 1.00 42.01 C HETATM 87 C DTR A 5 8.964 7.183 5.017 1.00 3.45 C HETATM 88 O DTR A 5 8.476 8.220 4.568 1.00 2.34 O HETATM 0 HZ3 DTR A 5 7.000 2.756 9.218 1.00 22.14 H new HETATM 0 HZ2 DTR A 5 3.667 4.916 7.584 1.00 31.12 H new HETATM 0 HH2 DTR A 5 4.664 3.544 9.376 1.00 2.14 H new HETATM 0 HE3 DTR A 5 8.402 3.322 7.262 1.00 4.45 H new HETATM 0 HE1 DTR A 5 4.302 6.065 5.095 1.00 70.21 H new HETATM 0 HD1 DTR A 5 6.363 6.172 3.524 1.00 74.01 H new HETATM 0 HB3 DTR A 5 8.642 4.094 3.628 1.00 31.05 H new HETATM 0 HB2 DTR A 5 9.319 4.242 5.237 1.00 31.05 H new HETATM 0 HA DTR A 5 10.471 5.930 4.169 1.00 61.43 H new ATOM 99 N SER A 6 9.151 6.975 6.317 1.00 41.11 N ATOM 100 CA SER A 6 8.781 7.975 7.312 1.00 23.52 C ATOM 101 C SER A 6 9.884 9.017 7.471 1.00 53.24 C ATOM 102 O SER A 6 10.912 8.856 8.077 1.00 44.50 O ATOM 103 CB SER A 6 8.500 7.305 8.659 1.00 62.54 C ATOM 104 OG SER A 6 9.088 8.033 9.723 1.00 35.40 O ATOM 0 H SER A 6 9.556 6.123 6.705 1.00 41.11 H new ATOM 0 HA SER A 6 7.877 8.477 6.968 1.00 23.52 H new ATOM 0 HB2 SER A 6 7.424 7.232 8.815 1.00 62.54 H new ATOM 0 HB3 SER A 6 8.890 6.287 8.651 1.00 62.54 H new ATOM 0 HG SER A 6 8.893 7.585 10.573 1.00 35.40 H new HETATM 110 N DAB A 7 9.664 10.219 6.869 1.00 72.22 N HETATM 111 CA DAB A 7 10.555 11.382 6.995 1.00 63.44 C HETATM 112 C DAB A 7 9.757 12.675 7.105 1.00 50.33 C HETATM 113 O DAB A 7 10.203 13.772 6.879 1.00 60.51 O HETATM 114 CB DAB A 7 11.538 11.454 5.797 1.00 23.21 C HETATM 115 CG DAB A 7 12.713 10.444 5.745 1.00 71.01 C HETATM 116 ND DAB A 7 13.884 10.944 4.920 1.00 55.45 N HETATM 0 HG3 DAB A 7 13.052 10.236 6.760 1.00 71.01 H new HETATM 0 HG2 DAB A 7 12.357 9.502 5.328 1.00 71.01 H new HETATM 0 HD2 DAB A 7 14.717 10.365 4.813 1.00 55.45 H new HETATM 0 HD1 DAB A 7 13.839 11.859 4.472 1.00 55.45 H new HETATM 0 HB3 DAB A 7 10.957 11.334 4.883 1.00 23.21 H new HETATM 0 HB2 DAB A 7 11.962 12.458 5.776 1.00 23.21 H new HETATM 0 HA DAB A 7 11.133 11.260 7.911 1.00 63.44 H new HETATM 0 H DAB A 7 8.652 10.350 6.864 1.00 72.22 H new HETATM 126 N 4FO A 8 8.451 12.567 7.475 1.00 51.44 N HETATM 127 CA 4FO A 8 7.508 13.695 7.518 1.00 3.50 C HETATM 128 C 4FO A 8 7.252 14.250 6.122 1.00 43.43 C HETATM 129 O 4FO A 8 7.054 15.455 5.965 1.00 10.42 O HETATM 130 CB 4FO A 8 6.173 13.272 8.184 1.00 23.01 C HETATM 131 CG 4FO A 8 6.199 12.121 9.222 1.00 1.53 C HETATM 132 NZ 4FO A 8 6.008 10.755 8.592 1.00 64.33 N ATOM 142 N PHE A 9 7.247 13.380 5.117 1.00 12.23 N ATOM 143 CA PHE A 9 7.003 13.801 3.743 1.00 51.14 C ATOM 144 C PHE A 9 5.613 14.415 3.600 1.00 4.32 C ATOM 145 O PHE A 9 4.979 14.776 4.591 1.00 42.41 O ATOM 146 CB PHE A 9 7.148 12.613 2.790 1.00 73.33 C ATOM 147 CG PHE A 9 6.019 11.626 2.886 1.00 41.31 C ATOM 148 CD1 PHE A 9 5.917 10.774 3.974 1.00 42.05 C ATOM 149 CD2 PHE A 9 5.060 11.551 1.888 1.00 4.04 C ATOM 150 CE1 PHE A 9 4.880 9.865 4.065 1.00 13.34 C ATOM 151 CE2 PHE A 9 4.020 10.645 1.975 1.00 25.20 C ATOM 152 CZ PHE A 9 3.931 9.800 3.064 1.00 13.12 C ATOM 0 H PHE A 9 7.409 12.379 5.229 1.00 12.23 H new ATOM 0 HA PHE A 9 7.743 14.558 3.485 1.00 51.14 H new ATOM 0 HB2 PHE A 9 7.210 12.984 1.767 1.00 73.33 H new ATOM 0 HB3 PHE A 9 8.087 12.101 3.001 1.00 73.33 H new ATOM 0 HD1 PHE A 9 6.656 10.821 4.760 1.00 42.05 H new ATOM 0 HD2 PHE A 9 5.126 12.208 1.033 1.00 4.04 H new ATOM 0 HE1 PHE A 9 4.812 9.206 4.918 1.00 13.34 H new ATOM 0 HE2 PHE A 9 3.277 10.598 1.192 1.00 25.20 H new ATOM 0 HZ PHE A 9 3.120 9.090 3.132 1.00 13.12 H new ATOM 162 N GLU A 10 5.148 14.531 2.360 1.00 20.42 N ATOM 163 CA GLU A 10 3.835 15.102 2.088 1.00 14.41 C ATOM 164 C GLU A 10 2.725 14.156 2.539 1.00 43.42 C ATOM 165 O GLU A 10 2.078 13.505 1.719 1.00 62.12 O ATOM 166 CB GLU A 10 3.685 15.407 0.596 1.00 64.30 C ATOM 167 CG GLU A 10 2.687 16.513 0.297 1.00 25.12 C ATOM 168 CD GLU A 10 2.393 16.649 -1.184 1.00 64.32 C ATOM 169 OE1 GLU A 10 2.865 15.795 -1.964 1.00 51.10 O ATOM 170 OE2 GLU A 10 1.691 17.609 -1.563 1.00 50.33 O ATOM 0 H GLU A 10 5.661 14.237 1.529 1.00 20.42 H new ATOM 0 HA GLU A 10 3.748 16.031 2.652 1.00 14.41 H new ATOM 0 HB2 GLU A 10 4.658 15.688 0.192 1.00 64.30 H new ATOM 0 HB3 GLU A 10 3.375 14.500 0.078 1.00 64.30 H new ATOM 0 HG2 GLU A 10 1.758 16.313 0.831 1.00 25.12 H new ATOM 0 HG3 GLU A 10 3.075 17.459 0.675 1.00 25.12 H new ATOM 177 N VAL A 11 2.512 14.086 3.849 1.00 73.20 N ATOM 178 CA VAL A 11 1.481 13.220 4.410 1.00 1.51 C ATOM 179 C VAL A 11 0.529 14.008 5.304 1.00 62.44 C ATOM 180 O VAL A 11 0.798 14.409 6.405 1.00 2.22 O ATOM 181 CB VAL A 11 2.098 12.068 5.225 1.00 2.41 C ATOM 182 CG1 VAL A 11 3.203 12.588 6.133 1.00 73.13 C ATOM 183 CG2 VAL A 11 1.025 11.353 6.033 1.00 44.35 C ATOM 0 H VAL A 11 3.039 14.618 4.542 1.00 73.20 H new ATOM 0 HA VAL A 11 0.925 12.803 3.570 1.00 1.51 H new ATOM 0 HB VAL A 11 2.538 11.350 4.532 1.00 2.41 H new ATOM 0 HG11 VAL A 11 3.627 11.760 6.701 1.00 73.13 H new ATOM 0 HG12 VAL A 11 3.983 13.051 5.528 1.00 73.13 H new ATOM 0 HG13 VAL A 11 2.791 13.327 6.821 1.00 73.13 H new ATOM 0 HG21 VAL A 11 1.479 10.542 6.603 1.00 44.35 H new ATOM 0 HG22 VAL A 11 0.554 12.059 6.718 1.00 44.35 H new ATOM 0 HG23 VAL A 11 0.272 10.946 5.358 1.00 44.35 H new HETATM 193 N 28J A 12 -0.706 14.258 4.791 1.00 32.02 N HETATM 194 CA 28J A 12 -1.712 15.092 5.461 1.00 3.42 C HETATM 195 CB 28J A 12 -1.433 16.594 5.218 1.00 30.13 C HETATM 196 CG2 28J A 12 -0.237 17.075 6.059 1.00 54.15 C HETATM 197 CG1 28J A 12 -1.229 16.871 3.714 1.00 63.21 C HETATM 198 CD1 28J A 12 0.222 16.707 3.241 1.00 10.12 C HETATM 199 C 28J A 12 -1.838 14.740 6.944 1.00 75.25 C HETATM 200 O 28J A 12 -1.418 13.675 7.394 1.00 65.21 O ATOM 212 N ALA A 13 -2.429 15.661 7.698 1.00 42.45 N ATOM 213 CA ALA A 13 -2.622 15.468 9.129 1.00 4.03 C ATOM 214 C ALA A 13 -4.037 14.990 9.433 1.00 73.20 C ATOM 215 O ALA A 13 -4.989 15.728 9.182 1.00 4.11 O ATOM 216 CB ALA A 13 -2.325 16.758 9.881 1.00 75.44 C ATOM 0 H ALA A 13 -2.782 16.549 7.341 1.00 42.45 H new ATOM 0 HA ALA A 13 -1.927 14.698 9.463 1.00 4.03 H new ATOM 0 HB1 ALA A 13 -2.473 16.599 10.949 1.00 75.44 H new ATOM 0 HB2 ALA A 13 -1.293 17.056 9.698 1.00 75.44 H new ATOM 0 HB3 ALA A 13 -2.996 17.544 9.535 1.00 75.44 H new TER 222 ALA A 13