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 -8:sc= 0.459! USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 2.037 2.831 0.675 1.00 24.41 N HETATM 2 CA 4N3 A 1 2.727 4.115 0.705 1.00 74.20 C HETATM 3 CB 4N3 A 1 1.758 5.265 1.037 1.00 35.54 C HETATM 4 CG1 4N3 A 1 0.597 5.286 0.054 1.00 71.23 C HETATM 5 CG2 4N3 A 1 2.491 6.597 1.037 1.00 3.34 C HETATM 6 C 4N3 A 1 3.405 4.406 -0.628 1.00 5.24 C HETATM 7 O 4N3 A 1 2.847 4.473 -1.693 1.00 72.10 O HETATM 8 CO1 4N3 A 1 2.653 1.716 0.293 1.00 4.22 C HETATM 9 O2 4N3 A 1 3.860 1.667 0.052 1.00 14.32 O HETATM 10 CD 4N3 A 1 1.774 0.458 0.164 1.00 44.12 C HETATM 11 CE 4N3 A 1 1.632 0.081 -1.323 1.00 3.33 C HETATM 12 CF 4N3 A 1 2.837 -0.777 -1.753 1.00 5.53 C HETATM 13 CH 4N3 A 1 2.666 -2.208 -1.213 1.00 35.34 C HETATM 14 CI 4N3 A 1 1.687 -2.984 -2.115 1.00 11.24 C HETATM 15 CJ 4N3 A 1 1.763 -4.485 -1.780 1.00 65.14 C HETATM 16 CK 4N3 A 1 2.913 -5.131 -2.577 1.00 55.45 C HETATM 41 N 4FO A 2 4.752 4.604 -0.585 1.00 50.31 N HETATM 42 CA 4FO A 2 5.566 5.001 -1.744 1.00 21.30 C HETATM 43 C 4FO A 2 6.215 6.361 -1.519 1.00 13.51 C HETATM 44 O 4FO A 2 6.208 7.202 -2.417 1.00 64.02 O HETATM 45 CB 4FO A 2 6.647 3.931 -2.049 1.00 51.12 C HETATM 46 CG 4FO A 2 7.756 3.682 -0.996 1.00 64.11 C HETATM 47 NZ 4FO A 2 8.508 2.385 -1.228 1.00 62.44 N ATOM 57 N GLY A 3 6.778 6.574 -0.333 1.00 41.14 N ATOM 58 CA GLY A 3 7.427 7.838 -0.037 1.00 24.45 C ATOM 59 C GLY A 3 8.598 7.679 0.914 1.00 72.14 C ATOM 60 O GLY A 3 8.704 8.402 1.904 1.00 22.43 O ATOM 0 H GLY A 3 6.796 5.894 0.427 1.00 41.14 H new ATOM 0 HA2 GLY A 3 7.776 8.290 -0.965 1.00 24.45 H new ATOM 0 HA3 GLY A 3 6.700 8.523 0.398 1.00 24.45 H new HETATM 64 N DSN A 4 9.478 6.729 0.612 1.00 11.45 N HETATM 65 CA DSN A 4 10.648 6.479 1.446 1.00 13.23 C HETATM 66 C DSN A 4 10.263 5.706 2.704 1.00 10.21 C HETATM 67 O DSN A 4 10.691 4.569 2.902 1.00 74.12 O HETATM 68 CB DSN A 4 11.704 5.702 0.659 1.00 24.43 C HETATM 69 OG DSN A 4 11.763 6.141 -0.687 1.00 21.52 O HETATM 0 HG DSN A 4 12.447 5.630 -1.168 1.00 21.52 H new HETATM 0 HB3 DSN A 4 12.679 5.829 1.129 1.00 24.43 H new HETATM 0 HB2 DSN A 4 11.473 4.637 0.688 1.00 24.43 H new HETATM 0 HA DSN A 4 11.063 7.441 1.745 1.00 13.23 H new HETATM 75 N DTR A 5 9.453 6.332 3.551 1.00 63.14 N HETATM 76 CA DTR A 5 9.010 5.704 4.790 1.00 60.50 C HETATM 77 CB DTR A 5 8.153 4.474 4.484 1.00 1.03 C HETATM 78 CG DTR A 5 6.700 4.793 4.305 1.00 34.30 C HETATM 79 CD1 DTR A 5 6.165 5.754 3.495 1.00 21.13 C HETATM 80 NE1 DTR A 5 4.795 5.745 3.596 1.00 32.13 N HETATM 81 CE2 DTR A 5 4.420 4.769 4.482 1.00 43.31 C HETATM 82 CZ2 DTR A 5 3.153 4.382 4.910 1.00 3.21 C HETATM 83 CH2 DTR A 5 3.074 3.360 5.817 1.00 42.32 C HETATM 84 CZ3 DTR A 5 4.226 2.723 6.298 1.00 50.42 C HETATM 85 CE3 DTR A 5 5.484 3.107 5.874 1.00 62.40 C HETATM 86 CD2 DTR A 5 5.595 4.147 4.948 1.00 1.52 C HETATM 87 C DTR A 5 8.222 6.687 5.648 1.00 51.44 C HETATM 88 O DTR A 5 8.099 7.863 5.305 1.00 55.30 O HETATM 0 HZ3 DTR A 5 4.128 1.911 7.019 1.00 50.42 H new HETATM 0 HZ2 DTR A 5 2.256 4.875 4.536 1.00 3.21 H new HETATM 0 HH2 DTR A 5 2.096 3.035 6.172 1.00 42.32 H new HETATM 0 HE3 DTR A 5 6.374 2.607 6.256 1.00 62.40 H new HETATM 0 HE1 DTR A 5 4.160 6.364 3.093 1.00 32.13 H new HETATM 0 HD1 DTR A 5 6.741 6.429 2.862 1.00 21.13 H new HETATM 0 HB3 DTR A 5 8.527 3.995 3.579 1.00 1.03 H new HETATM 0 HB2 DTR A 5 8.262 3.753 5.294 1.00 1.03 H new HETATM 0 HA DTR A 5 9.894 5.393 5.347 1.00 60.50 H new ATOM 99 N SER A 6 7.690 6.199 6.764 1.00 40.14 N ATOM 100 CA SER A 6 6.910 7.036 7.668 1.00 20.42 C ATOM 101 C SER A 6 7.824 7.891 8.540 1.00 14.34 C ATOM 102 O SER A 6 8.555 7.474 9.402 1.00 64.34 O ATOM 103 CB SER A 6 6.010 6.168 8.550 1.00 11.12 C ATOM 104 OG SER A 6 6.703 5.723 9.703 1.00 34.54 O ATOM 0 H SER A 6 7.785 5.229 7.064 1.00 40.14 H new ATOM 0 HA SER A 6 6.288 7.698 7.066 1.00 20.42 H new ATOM 0 HB2 SER A 6 5.129 6.737 8.848 1.00 11.12 H new ATOM 0 HB3 SER A 6 5.656 5.309 7.980 1.00 11.12 H new ATOM 0 HG SER A 6 7.650 5.964 9.629 1.00 34.54 H new HETATM 110 N DAB A 7 7.791 9.233 8.307 1.00 24.54 N HETATM 111 CA DAB A 7 8.517 10.229 9.110 1.00 35.45 C HETATM 112 C DAB A 7 7.869 11.603 8.995 1.00 52.45 C HETATM 113 O DAB A 7 8.456 12.646 9.134 1.00 40.23 O HETATM 114 CB DAB A 7 10.007 10.297 8.688 1.00 23.53 C HETATM 115 CG DAB A 7 10.953 9.153 9.134 1.00 24.24 C HETATM 116 ND DAB A 7 12.416 9.555 9.110 1.00 1.23 N HETATM 0 HG3 DAB A 7 10.684 8.838 10.142 1.00 24.24 H new HETATM 0 HG2 DAB A 7 10.807 8.292 8.482 1.00 24.24 H new HETATM 0 HD2 DAB A 7 13.134 8.884 9.384 1.00 1.23 H new HETATM 0 HD1 DAB A 7 12.682 10.496 8.820 1.00 1.23 H new HETATM 0 HB3 DAB A 7 10.042 10.351 7.600 1.00 23.53 H new HETATM 0 HB2 DAB A 7 10.417 11.233 9.067 1.00 23.53 H new HETATM 0 HA DAB A 7 8.468 9.915 10.153 1.00 35.45 H new HETATM 0 H DAB A 7 6.969 9.511 7.771 1.00 24.54 H new HETATM 126 N 4FO A 8 6.539 11.639 8.704 1.00 31.21 N HETATM 127 CA 4FO A 8 5.783 12.873 8.443 1.00 34.21 C HETATM 128 C 4FO A 8 6.342 13.614 7.235 1.00 64.15 C HETATM 129 O 4FO A 8 7.094 14.576 7.396 1.00 30.53 O HETATM 130 CB 4FO A 8 4.277 12.562 8.237 1.00 41.54 C HETATM 131 CG 4FO A 8 3.451 12.074 9.454 1.00 52.44 C HETATM 132 NZ 4FO A 8 2.792 13.211 10.212 1.00 2.25 N ATOM 142 N PHE A 9 5.973 13.178 6.034 1.00 5.45 N ATOM 143 CA PHE A 9 6.442 13.819 4.811 1.00 0.33 C ATOM 144 C PHE A 9 5.298 14.538 4.102 1.00 45.44 C ATOM 145 O PHE A 9 4.932 14.187 2.981 1.00 50.13 O ATOM 146 CB PHE A 9 7.067 12.783 3.875 1.00 43.42 C ATOM 147 CG PHE A 9 6.270 11.515 3.766 1.00 51.22 C ATOM 148 CD1 PHE A 9 6.435 10.496 4.690 1.00 71.14 C ATOM 149 CD2 PHE A 9 5.356 11.342 2.739 1.00 53.30 C ATOM 150 CE1 PHE A 9 5.702 9.328 4.592 1.00 24.24 C ATOM 151 CE2 PHE A 9 4.620 10.177 2.637 1.00 62.31 C ATOM 152 CZ PHE A 9 4.795 9.168 3.564 1.00 74.30 C ATOM 0 H PHE A 9 5.351 12.384 5.882 1.00 5.45 H new ATOM 0 HA PHE A 9 7.198 14.556 5.082 1.00 0.33 H new ATOM 0 HB2 PHE A 9 7.176 13.221 2.883 1.00 43.42 H new ATOM 0 HB3 PHE A 9 8.070 12.543 4.229 1.00 43.42 H new ATOM 0 HD1 PHE A 9 7.144 10.615 5.496 1.00 71.14 H new ATOM 0 HD2 PHE A 9 5.217 12.127 2.010 1.00 53.30 H new ATOM 0 HE1 PHE A 9 5.839 8.541 5.319 1.00 24.24 H new ATOM 0 HE2 PHE A 9 3.909 10.055 1.833 1.00 62.31 H new ATOM 0 HZ PHE A 9 4.223 8.255 3.485 1.00 74.30 H new ATOM 162 N GLU A 10 4.739 15.546 4.764 1.00 3.30 N ATOM 163 CA GLU A 10 3.637 16.314 4.197 1.00 34.32 C ATOM 164 C GLU A 10 2.490 15.395 3.784 1.00 45.05 C ATOM 165 O GLU A 10 1.916 15.547 2.705 1.00 0.44 O ATOM 166 CB GLU A 10 4.117 17.123 2.991 1.00 54.51 C ATOM 167 CG GLU A 10 5.020 18.288 3.360 1.00 25.31 C ATOM 168 CD GLU A 10 6.396 17.838 3.813 1.00 32.42 C ATOM 169 OE1 GLU A 10 7.200 17.430 2.949 1.00 24.04 O ATOM 170 OE2 GLU A 10 6.667 17.892 5.031 1.00 43.43 O ATOM 0 H GLU A 10 5.031 15.850 5.693 1.00 3.30 H new ATOM 0 HA GLU A 10 3.273 16.999 4.963 1.00 34.32 H new ATOM 0 HB2 GLU A 10 4.652 16.461 2.310 1.00 54.51 H new ATOM 0 HB3 GLU A 10 3.250 17.503 2.451 1.00 54.51 H new ATOM 0 HG2 GLU A 10 5.123 18.950 2.500 1.00 25.31 H new ATOM 0 HG3 GLU A 10 4.552 18.869 4.155 1.00 25.31 H new ATOM 177 N VAL A 11 2.163 14.440 4.649 1.00 45.15 N ATOM 178 CA VAL A 11 1.086 13.497 4.375 1.00 63.45 C ATOM 179 C VAL A 11 -0.278 14.138 4.605 1.00 64.40 C ATOM 180 O VAL A 11 -0.621 14.668 5.628 1.00 0.54 O ATOM 181 CB VAL A 11 1.205 12.238 5.255 1.00 41.15 C ATOM 182 CG1 VAL A 11 2.509 11.508 4.969 1.00 13.04 C ATOM 183 CG2 VAL A 11 1.102 12.606 6.727 1.00 52.41 C ATOM 0 H VAL A 11 2.629 14.299 5.545 1.00 45.15 H new ATOM 0 HA VAL A 11 1.176 13.209 3.328 1.00 63.45 H new ATOM 0 HB VAL A 11 0.381 11.567 5.013 1.00 41.15 H new ATOM 0 HG11 VAL A 11 2.576 10.622 5.600 1.00 13.04 H new ATOM 0 HG12 VAL A 11 2.537 11.210 3.921 1.00 13.04 H new ATOM 0 HG13 VAL A 11 3.350 12.168 5.181 1.00 13.04 H new ATOM 0 HG21 VAL A 11 1.188 11.705 7.334 1.00 52.41 H new ATOM 0 HG22 VAL A 11 1.905 13.296 6.986 1.00 52.41 H new ATOM 0 HG23 VAL A 11 0.139 13.081 6.917 1.00 52.41 H new HETATM 193 N 28J A 12 -1.148 14.090 3.560 1.00 63.41 N HETATM 194 CA 28J A 12 -2.460 14.749 3.562 1.00 21.21 C HETATM 195 CB 28J A 12 -2.315 16.267 3.310 1.00 43.52 C HETATM 196 CG2 28J A 12 -1.860 16.997 4.586 1.00 73.31 C HETATM 197 CG1 28J A 12 -1.362 16.531 2.125 1.00 43.31 C HETATM 198 CD1 28J A 12 -1.160 18.019 1.806 1.00 75.20 C HETATM 199 C 28J A 12 -3.250 14.426 4.831 1.00 43.11 C HETATM 200 O 28J A 12 -2.903 13.529 5.598 1.00 33.33 O ATOM 212 N ALA A 13 -4.323 15.181 5.038 1.00 14.34 N ATOM 213 CA ALA A 13 -5.176 14.993 6.205 1.00 31.44 C ATOM 214 C ALA A 13 -6.174 13.862 5.979 1.00 10.01 C ATOM 215 O ALA A 13 -7.325 14.134 5.640 1.00 44.13 O ATOM 216 CB ALA A 13 -5.906 16.285 6.540 1.00 75.22 C ATOM 0 H ALA A 13 -4.623 15.929 4.413 1.00 14.34 H new ATOM 0 HA ALA A 13 -4.541 14.719 7.048 1.00 31.44 H new ATOM 0 HB1 ALA A 13 -6.539 16.129 7.414 1.00 75.22 H new ATOM 0 HB2 ALA A 13 -5.179 17.069 6.754 1.00 75.22 H new ATOM 0 HB3 ALA A 13 -6.524 16.584 5.693 1.00 75.22 H new TER 222 ALA A 13