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 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 37:sc= 0.93! USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 2.755 1.970 -2.406 1.00 32.04 N HETATM 2 CA 4N3 A 1 3.438 1.807 -1.128 1.00 34.10 C HETATM 3 CB 4N3 A 1 2.599 2.373 0.033 1.00 20.21 C HETATM 4 CG1 4N3 A 1 2.369 3.865 -0.152 1.00 51.44 C HETATM 5 CG2 4N3 A 1 3.276 2.091 1.366 1.00 14.24 C HETATM 6 C 4N3 A 1 4.798 2.493 -1.139 1.00 50.25 C HETATM 7 O 4N3 A 1 5.056 3.517 -1.719 1.00 55.42 O HETATM 8 CO1 4N3 A 1 2.769 1.017 -3.332 1.00 24.41 C HETATM 9 O2 4N3 A 1 2.187 -0.059 -3.194 1.00 70.22 O HETATM 10 CD 4N3 A 1 3.563 1.322 -4.616 1.00 54.23 C HETATM 11 CE 4N3 A 1 3.513 0.101 -5.553 1.00 43.03 C HETATM 12 CF 4N3 A 1 2.153 0.063 -6.276 1.00 64.32 C HETATM 13 CH 4N3 A 1 1.824 -1.389 -6.671 1.00 11.15 C HETATM 14 CI 4N3 A 1 2.747 -1.831 -7.822 1.00 53.31 C HETATM 15 CJ 4N3 A 1 2.338 -3.238 -8.294 1.00 74.40 C HETATM 16 CK 4N3 A 1 3.074 -4.297 -7.451 1.00 51.43 C HETATM 41 N 4FO A 2 5.786 1.881 -0.430 1.00 34.14 N HETATM 42 CA 4FO A 2 7.131 2.441 -0.233 1.00 10.13 C HETATM 43 C 4FO A 2 7.072 3.746 0.553 1.00 22.32 C HETATM 44 O 4FO A 2 7.631 4.752 0.118 1.00 22.41 O HETATM 45 CB 4FO A 2 8.053 1.420 0.484 1.00 41.25 C HETATM 46 CG 4FO A 2 7.619 0.880 1.870 1.00 3.41 C HETATM 47 NZ 4FO A 2 8.190 -0.492 2.173 1.00 62.44 N ATOM 57 N GLY A 3 6.409 3.728 1.706 1.00 41.14 N ATOM 58 CA GLY A 3 6.311 4.923 2.524 1.00 63.14 C ATOM 59 C GLY A 3 7.052 4.787 3.839 1.00 45.32 C ATOM 60 O GLY A 3 7.824 5.668 4.218 1.00 45.13 O ATOM 0 H GLY A 3 5.938 2.908 2.088 1.00 41.14 H new ATOM 0 HA2 GLY A 3 6.712 5.772 1.971 1.00 63.14 H new ATOM 0 HA3 GLY A 3 5.261 5.139 2.723 1.00 63.14 H new HETATM 64 N DSN A 4 6.817 3.682 4.538 1.00 33.20 N HETATM 65 CA DSN A 4 7.469 3.433 5.818 1.00 5.00 C HETATM 66 C DSN A 4 6.746 4.160 6.947 1.00 12.13 C HETATM 67 O DSN A 4 7.374 4.796 7.794 1.00 61.41 O HETATM 68 CB DSN A 4 7.514 1.932 6.109 1.00 73.33 C HETATM 69 OG DSN A 4 8.516 1.626 7.063 1.00 40.22 O HETATM 0 HG DSN A 4 8.523 0.661 7.232 1.00 40.22 H new HETATM 0 HB3 DSN A 4 6.543 1.601 6.478 1.00 73.33 H new HETATM 0 HB2 DSN A 4 7.707 1.385 5.186 1.00 73.33 H new HETATM 0 HA DSN A 4 8.488 3.815 5.758 1.00 5.00 H new HETATM 75 N DTR A 5 5.421 4.061 6.952 1.00 5.44 N HETATM 76 CA DTR A 5 4.611 4.709 7.977 1.00 11.34 C HETATM 77 CB DTR A 5 3.183 4.163 7.948 1.00 34.23 C HETATM 78 CG DTR A 5 2.269 4.937 7.047 1.00 33.21 C HETATM 79 CD1 DTR A 5 2.477 5.238 5.731 1.00 31.33 C HETATM 80 NE1 DTR A 5 1.416 5.960 5.241 1.00 72.24 N HETATM 81 CE2 DTR A 5 0.498 6.138 6.242 1.00 43.51 C HETATM 82 CZ2 DTR A 5 -0.727 6.799 6.231 1.00 51.42 C HETATM 83 CH2 DTR A 5 -1.447 6.822 7.394 1.00 30.23 C HETATM 84 CZ3 DTR A 5 -0.971 6.201 8.557 1.00 43.12 C HETATM 85 CE3 DTR A 5 0.245 5.545 8.570 1.00 44.14 C HETATM 86 CD2 DTR A 5 1.002 5.506 7.395 1.00 0.14 C HETATM 87 C DTR A 5 4.594 6.221 7.783 1.00 51.43 C HETATM 88 O DTR A 5 5.232 6.746 6.870 1.00 53.21 O HETATM 0 HZ3 DTR A 5 -1.570 6.236 9.467 1.00 43.12 H new HETATM 0 HZ2 DTR A 5 -1.100 7.281 5.327 1.00 51.42 H new HETATM 0 HH2 DTR A 5 -2.409 7.333 7.417 1.00 30.23 H new HETATM 0 HE3 DTR A 5 0.608 5.067 9.480 1.00 44.14 H new HETATM 0 HE1 DTR A 5 1.326 6.307 4.286 1.00 72.24 H new HETATM 0 HD1 DTR A 5 3.355 4.948 5.155 1.00 31.33 H new HETATM 0 HB3 DTR A 5 3.206 3.123 7.623 1.00 34.23 H new HETATM 0 HB2 DTR A 5 2.778 4.172 8.960 1.00 34.23 H new HETATM 0 HA DTR A 5 5.056 4.491 8.948 1.00 11.34 H new HETATM 0 H DTR A 5 5.006 3.353 6.346 1.00 5.44 H new ATOM 99 N SER A 6 3.860 6.917 8.646 1.00 62.22 N ATOM 100 CA SER A 6 3.757 8.369 8.565 1.00 3.24 C ATOM 101 C SER A 6 4.926 9.037 9.283 1.00 1.05 C ATOM 102 O SER A 6 5.002 9.217 10.472 1.00 31.24 O ATOM 103 CB SER A 6 2.434 8.842 9.171 1.00 5.21 C ATOM 104 OG SER A 6 2.464 8.762 10.586 1.00 75.34 O ATOM 0 H SER A 6 3.328 6.498 9.409 1.00 62.22 H new ATOM 0 HA SER A 6 3.789 8.653 7.513 1.00 3.24 H new ATOM 0 HB2 SER A 6 2.237 9.870 8.866 1.00 5.21 H new ATOM 0 HB3 SER A 6 1.616 8.233 8.786 1.00 5.21 H new ATOM 0 HG SER A 6 3.359 8.997 10.908 1.00 75.34 H new HETATM 110 N DAB A 7 5.955 9.455 8.495 1.00 73.10 N HETATM 111 CA DAB A 7 7.117 10.211 8.985 1.00 40.23 C HETATM 112 C DAB A 7 7.077 11.655 8.497 1.00 21.32 C HETATM 113 O DAB A 7 7.675 12.564 9.014 1.00 42.24 O HETATM 114 CB DAB A 7 8.440 9.530 8.548 1.00 4.25 C HETATM 115 CG DAB A 7 8.804 8.158 9.170 1.00 33.33 C HETATM 116 ND DAB A 7 8.762 8.169 10.687 1.00 63.31 N HETATM 0 HG3 DAB A 7 8.114 7.401 8.798 1.00 33.33 H new HETATM 0 HG2 DAB A 7 9.802 7.869 8.841 1.00 33.33 H new HETATM 0 HD2 DAB A 7 8.983 7.321 11.209 1.00 63.31 H new HETATM 0 HD1 DAB A 7 8.512 9.024 11.184 1.00 63.31 H new HETATM 0 HB3 DAB A 7 8.407 9.405 7.466 1.00 4.25 H new HETATM 0 HB2 DAB A 7 9.256 10.220 8.765 1.00 4.25 H new HETATM 0 HA DAB A 7 7.074 10.218 10.074 1.00 40.23 H new HETATM 126 N 4FO A 8 6.318 11.916 7.397 1.00 0.13 N HETATM 127 CA 4FO A 8 6.258 13.223 6.726 1.00 11.32 C HETATM 128 C 4FO A 8 6.939 13.172 5.364 1.00 40.14 C HETATM 129 O 4FO A 8 8.005 13.762 5.186 1.00 61.10 O HETATM 130 CB 4FO A 8 4.789 13.699 6.578 1.00 3.23 C HETATM 131 CG 4FO A 8 3.858 13.615 7.815 1.00 63.44 C HETATM 132 NZ 4FO A 8 3.360 12.207 8.081 1.00 20.44 N ATOM 142 N PHE A 9 6.326 12.482 4.407 1.00 4.13 N ATOM 143 CA PHE A 9 6.885 12.375 3.064 1.00 13.14 C ATOM 144 C PHE A 9 5.842 12.739 2.011 1.00 30.34 C ATOM 145 O PHE A 9 6.156 13.375 1.006 1.00 24.02 O ATOM 146 CB PHE A 9 7.404 10.957 2.816 1.00 13.33 C ATOM 147 CG PHE A 9 6.324 9.913 2.829 1.00 1.00 C ATOM 148 CD1 PHE A 9 5.704 9.553 4.015 1.00 61.04 C ATOM 149 CD2 PHE A 9 5.930 9.291 1.655 1.00 11.03 C ATOM 150 CE1 PHE A 9 4.710 8.593 4.030 1.00 60.33 C ATOM 151 CE2 PHE A 9 4.936 8.330 1.664 1.00 3.52 C ATOM 152 CZ PHE A 9 4.326 7.980 2.853 1.00 64.10 C ATOM 0 H PHE A 9 5.443 11.989 4.537 1.00 4.13 H new ATOM 0 HA PHE A 9 7.715 13.077 2.986 1.00 13.14 H new ATOM 0 HB2 PHE A 9 7.914 10.929 1.853 1.00 13.33 H new ATOM 0 HB3 PHE A 9 8.145 10.711 3.577 1.00 13.33 H new ATOM 0 HD1 PHE A 9 6.001 10.028 4.938 1.00 61.04 H new ATOM 0 HD2 PHE A 9 6.405 9.560 0.723 1.00 11.03 H new ATOM 0 HE1 PHE A 9 4.234 8.322 4.961 1.00 60.33 H new ATOM 0 HE2 PHE A 9 4.637 7.853 0.742 1.00 3.52 H new ATOM 0 HZ PHE A 9 3.550 7.229 2.862 1.00 64.10 H new ATOM 162 N GLU A 10 4.600 12.329 2.251 1.00 62.25 N ATOM 163 CA GLU A 10 3.511 12.610 1.322 1.00 5.11 C ATOM 164 C GLU A 10 2.245 13.009 2.074 1.00 52.12 C ATOM 165 O GLU A 10 1.155 12.519 1.780 1.00 75.21 O ATOM 166 CB GLU A 10 3.233 11.389 0.443 1.00 32.12 C ATOM 167 CG GLU A 10 2.368 11.695 -0.768 1.00 0.40 C ATOM 168 CD GLU A 10 2.647 10.767 -1.934 1.00 42.11 C ATOM 169 OE1 GLU A 10 3.833 10.462 -2.180 1.00 11.22 O ATOM 170 OE2 GLU A 10 1.679 10.345 -2.601 1.00 10.52 O ATOM 0 H GLU A 10 4.323 11.802 3.079 1.00 62.25 H new ATOM 0 HA GLU A 10 3.814 13.443 0.688 1.00 5.11 H new ATOM 0 HB2 GLU A 10 4.182 10.971 0.105 1.00 32.12 H new ATOM 0 HB3 GLU A 10 2.744 10.623 1.044 1.00 32.12 H new ATOM 0 HG2 GLU A 10 1.317 11.616 -0.489 1.00 0.40 H new ATOM 0 HG3 GLU A 10 2.538 12.725 -1.080 1.00 0.40 H new ATOM 177 N VAL A 11 2.397 13.902 3.046 1.00 5.43 N ATOM 178 CA VAL A 11 1.267 14.369 3.841 1.00 61.55 C ATOM 179 C VAL A 11 1.698 15.444 4.832 1.00 61.15 C ATOM 180 O VAL A 11 2.668 15.374 5.540 1.00 33.30 O ATOM 181 CB VAL A 11 0.607 13.210 4.612 1.00 63.03 C ATOM 182 CG1 VAL A 11 1.616 12.537 5.530 1.00 13.15 C ATOM 183 CG2 VAL A 11 -0.593 13.711 5.400 1.00 34.11 C ATOM 0 H VAL A 11 3.293 14.317 3.302 1.00 5.43 H new ATOM 0 HA VAL A 11 0.543 14.792 3.144 1.00 61.55 H new ATOM 0 HB VAL A 11 0.257 12.470 3.893 1.00 63.03 H new ATOM 0 HG11 VAL A 11 1.132 11.721 6.066 1.00 13.15 H new ATOM 0 HG12 VAL A 11 2.441 12.143 4.937 1.00 13.15 H new ATOM 0 HG13 VAL A 11 1.999 13.265 6.245 1.00 13.15 H new ATOM 0 HG21 VAL A 11 -1.047 12.879 5.939 1.00 34.11 H new ATOM 0 HG22 VAL A 11 -0.270 14.471 6.111 1.00 34.11 H new ATOM 0 HG23 VAL A 11 -1.323 14.142 4.716 1.00 34.11 H new HETATM 193 N 28J A 12 0.909 16.551 4.897 1.00 61.40 N HETATM 194 CA 28J A 12 1.228 17.731 5.710 1.00 23.03 C HETATM 195 CB 28J A 12 2.060 18.751 4.899 1.00 0.30 C HETATM 196 CG2 28J A 12 2.472 19.947 5.775 1.00 14.02 C HETATM 197 CG1 28J A 12 3.281 18.063 4.253 1.00 50.44 C HETATM 198 CD1 28J A 12 2.990 17.435 2.883 1.00 1.31 C HETATM 199 C 28J A 12 1.886 17.341 7.034 1.00 1.03 C HETATM 200 O 28J A 12 3.097 17.143 7.122 1.00 45.23 O ATOM 212 N ALA A 13 1.059 17.236 8.069 1.00 22.14 N ATOM 213 CA ALA A 13 1.539 16.872 9.397 1.00 62.24 C ATOM 214 C ALA A 13 1.372 15.377 9.650 1.00 44.32 C ATOM 215 O ALA A 13 1.907 14.871 10.635 1.00 34.32 O ATOM 216 CB ALA A 13 0.806 17.674 10.461 1.00 4.54 C ATOM 0 H ALA A 13 0.053 17.398 8.014 1.00 22.14 H new ATOM 0 HA ALA A 13 2.602 17.106 9.449 1.00 62.24 H new ATOM 0 HB1 ALA A 13 1.174 17.392 11.447 1.00 4.54 H new ATOM 0 HB2 ALA A 13 0.980 18.738 10.299 1.00 4.54 H new ATOM 0 HB3 ALA A 13 -0.263 17.468 10.400 1.00 4.54 H new TER 222 ALA A 13