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 5:sc= 0.813 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 1.314 0.603 1.900 1.00 64.13 N HETATM 2 CA 4N3 A 1 2.585 1.212 2.272 1.00 25.23 C HETATM 3 CB 4N3 A 1 2.510 1.860 3.667 1.00 22.54 C HETATM 4 CG1 4N3 A 1 1.463 2.964 3.688 1.00 63.43 C HETATM 5 CG2 4N3 A 1 3.872 2.398 4.080 1.00 62.33 C HETATM 6 C 4N3 A 1 3.009 2.266 1.257 1.00 65.31 C HETATM 7 O 4N3 A 1 2.266 3.032 0.699 1.00 45.53 O HETATM 8 CO1 4N3 A 1 0.964 0.440 0.628 1.00 43.23 C HETATM 9 O2 4N3 A 1 0.424 1.325 -0.036 1.00 74.20 O HETATM 10 CD 4N3 A 1 1.273 -0.933 0.003 1.00 21.51 C HETATM 11 CE 4N3 A 1 0.188 -1.282 -1.033 1.00 21.54 C HETATM 12 CF 4N3 A 1 0.276 -2.780 -1.384 1.00 44.34 C HETATM 13 CH 4N3 A 1 -0.570 -3.591 -0.386 1.00 54.14 C HETATM 14 CI 4N3 A 1 0.002 -5.016 -0.266 1.00 3.23 C HETATM 15 CJ 4N3 A 1 -0.511 -5.874 -1.436 1.00 73.44 C HETATM 16 CK 4N3 A 1 -1.918 -6.407 -1.104 1.00 40.34 C HETATM 41 N 4FO A 2 4.340 2.327 0.975 1.00 62.11 N HETATM 42 CA 4FO A 2 4.955 3.342 0.106 1.00 22.22 C HETATM 43 C 4FO A 2 5.642 4.425 0.930 1.00 54.34 C HETATM 44 O 4FO A 2 5.715 5.574 0.495 1.00 25.11 O HETATM 45 CB 4FO A 2 5.963 2.689 -0.875 1.00 23.11 C HETATM 46 CG 4FO A 2 7.073 1.777 -0.294 1.00 24.24 C HETATM 47 NZ 4FO A 2 7.732 0.906 -1.347 1.00 75.41 N ATOM 57 N GLY A 3 6.148 4.062 2.104 1.00 0.43 N ATOM 58 CA GLY A 3 6.828 5.027 2.949 1.00 14.11 C ATOM 59 C GLY A 3 8.321 4.778 3.029 1.00 74.31 C ATOM 60 O GLY A 3 9.082 5.253 2.186 1.00 21.43 O ATOM 0 H GLY A 3 6.100 3.117 2.485 1.00 0.43 H new ATOM 0 HA2 GLY A 3 6.651 6.031 2.564 1.00 14.11 H new ATOM 0 HA3 GLY A 3 6.403 4.990 3.952 1.00 14.11 H new HETATM 64 N DSN A 4 8.741 4.032 4.046 1.00 71.34 N HETATM 65 CA DSN A 4 10.153 3.718 4.231 1.00 11.43 C HETATM 66 C DSN A 4 10.805 4.702 5.198 1.00 31.25 C HETATM 67 O DSN A 4 11.867 5.256 4.915 1.00 51.11 O HETATM 68 CB DSN A 4 10.316 2.289 4.753 1.00 54.25 C HETATM 69 OG DSN A 4 10.404 1.363 3.683 1.00 3.53 O HETATM 0 HG DSN A 4 10.509 0.457 4.042 1.00 3.53 H new HETATM 0 HB3 DSN A 4 11.212 2.224 5.370 1.00 54.25 H new HETATM 0 HB2 DSN A 4 9.471 2.033 5.391 1.00 54.25 H new HETATM 0 HA DSN A 4 10.649 3.802 3.264 1.00 11.43 H new HETATM 75 N DTR A 5 10.161 4.913 6.341 1.00 63.32 N HETATM 76 CA DTR A 5 10.678 5.829 7.351 1.00 51.20 C HETATM 77 CB DTR A 5 10.181 5.423 8.739 1.00 23.14 C HETATM 78 CG DTR A 5 8.882 6.068 9.118 1.00 24.10 C HETATM 79 CD1 DTR A 5 7.725 6.068 8.392 1.00 5.44 C HETATM 80 NE1 DTR A 5 6.748 6.761 9.066 1.00 45.31 N HETATM 81 CE2 DTR A 5 7.265 7.224 10.247 1.00 20.32 C HETATM 82 CZ2 DTR A 5 6.667 7.971 11.258 1.00 2.33 C HETATM 83 CH2 DTR A 5 7.433 8.298 12.344 1.00 45.20 C HETATM 84 CZ3 DTR A 5 8.772 7.895 12.438 1.00 61.01 C HETATM 85 CE3 DTR A 5 9.367 7.153 11.435 1.00 10.31 C HETATM 86 CD2 DTR A 5 8.608 6.805 10.315 1.00 63.24 C HETATM 87 C DTR A 5 10.261 7.264 7.048 1.00 11.22 C HETATM 88 O DTR A 5 9.605 7.530 6.041 1.00 13.34 O HETATM 0 HZ3 DTR A 5 9.354 8.171 13.317 1.00 61.01 H new HETATM 0 HZ2 DTR A 5 5.625 8.284 11.187 1.00 2.33 H new HETATM 0 HH2 DTR A 5 6.993 8.883 13.152 1.00 45.20 H new HETATM 0 HE3 DTR A 5 10.409 6.845 11.516 1.00 10.31 H new HETATM 0 HE1 DTR A 5 5.793 6.907 8.740 1.00 45.31 H new HETATM 0 HD1 DTR A 5 7.596 5.589 7.421 1.00 5.44 H new HETATM 0 HB3 DTR A 5 10.064 4.340 8.772 1.00 23.14 H new HETATM 0 HB2 DTR A 5 10.938 5.685 9.479 1.00 23.14 H new HETATM 0 HA DTR A 5 11.766 5.775 7.332 1.00 51.20 H new HETATM 0 H DTR A 5 9.558 4.138 6.616 1.00 63.32 H new ATOM 99 N SER A 6 10.646 8.185 7.926 1.00 53.43 N ATOM 100 CA SER A 6 10.308 9.593 7.754 1.00 52.55 C ATOM 101 C SER A 6 11.294 10.278 6.812 1.00 25.32 C ATOM 102 O SER A 6 12.415 10.614 7.102 1.00 74.20 O ATOM 103 CB SER A 6 10.298 10.307 9.107 1.00 63.31 C ATOM 104 OG SER A 6 11.617 10.568 9.555 1.00 21.21 O ATOM 0 H SER A 6 11.192 7.981 8.763 1.00 53.43 H new ATOM 0 HA SER A 6 9.312 9.650 7.314 1.00 52.55 H new ATOM 0 HB2 SER A 6 9.747 11.244 9.024 1.00 63.31 H new ATOM 0 HB3 SER A 6 9.776 9.694 9.841 1.00 63.31 H new ATOM 0 HG SER A 6 12.257 10.303 8.861 1.00 21.21 H new HETATM 110 N DAB A 7 10.850 10.517 5.548 1.00 74.03 N HETATM 111 CA DAB A 7 11.610 11.258 4.530 1.00 24.31 C HETATM 112 C DAB A 7 10.852 12.498 4.073 1.00 13.00 C HETATM 113 O DAB A 7 11.259 13.282 3.254 1.00 65.21 O HETATM 114 CB DAB A 7 11.939 10.348 3.318 1.00 73.13 C HETATM 115 CG DAB A 7 11.902 8.811 3.517 1.00 52.31 C HETATM 116 ND DAB A 7 10.591 8.191 3.071 1.00 31.01 N HETATM 0 HG3 DAB A 7 12.721 8.357 2.959 1.00 52.31 H new HETATM 0 HG2 DAB A 7 12.067 8.582 4.570 1.00 52.31 H new HETATM 0 HD2 DAB A 7 10.449 7.184 3.153 1.00 31.01 H new HETATM 0 HD1 DAB A 7 9.852 8.781 2.689 1.00 31.01 H new HETATM 0 HB3 DAB A 7 11.241 10.596 2.518 1.00 73.13 H new HETATM 0 HB2 DAB A 7 12.936 10.613 2.965 1.00 73.13 H new HETATM 0 HA DAB A 7 12.547 11.581 4.985 1.00 24.31 H new HETATM 126 N 4FO A 8 9.628 12.716 4.630 1.00 62.33 N HETATM 127 CA 4FO A 8 8.715 13.794 4.222 1.00 33.12 C HETATM 128 C 4FO A 8 8.050 13.474 2.889 1.00 54.44 C HETATM 129 O 4FO A 8 7.732 14.387 2.125 1.00 21.32 O HETATM 130 CB 4FO A 8 7.642 14.049 5.313 1.00 23.43 C HETATM 131 CG 4FO A 8 8.001 13.735 6.788 1.00 22.40 C HETATM 132 NZ 4FO A 8 7.713 12.295 7.171 1.00 61.14 N ATOM 142 N PHE A 9 7.832 12.193 2.614 1.00 72.35 N ATOM 143 CA PHE A 9 7.194 11.775 1.371 1.00 54.24 C ATOM 144 C PHE A 9 5.779 12.339 1.269 1.00 22.24 C ATOM 145 O PHE A 9 5.417 13.267 1.991 1.00 4.23 O ATOM 146 CB PHE A 9 7.154 10.248 1.281 1.00 50.34 C ATOM 147 CG PHE A 9 6.168 9.618 2.222 1.00 70.30 C ATOM 148 CD1 PHE A 9 6.421 9.573 3.584 1.00 53.55 C ATOM 149 CD2 PHE A 9 4.989 9.069 1.745 1.00 35.31 C ATOM 150 CE1 PHE A 9 5.515 8.994 4.453 1.00 43.34 C ATOM 151 CE2 PHE A 9 4.079 8.489 2.609 1.00 23.34 C ATOM 152 CZ PHE A 9 4.343 8.450 3.965 1.00 45.34 C ATOM 0 H PHE A 9 8.088 11.426 3.235 1.00 72.35 H new ATOM 0 HA PHE A 9 7.783 12.165 0.541 1.00 54.24 H new ATOM 0 HB2 PHE A 9 6.906 9.959 0.260 1.00 50.34 H new ATOM 0 HB3 PHE A 9 8.148 9.853 1.491 1.00 50.34 H new ATOM 0 HD1 PHE A 9 7.337 9.995 3.971 1.00 53.55 H new ATOM 0 HD2 PHE A 9 4.778 9.094 0.686 1.00 35.31 H new ATOM 0 HE1 PHE A 9 5.723 8.967 5.512 1.00 43.34 H new ATOM 0 HE2 PHE A 9 3.162 8.067 2.225 1.00 23.34 H new ATOM 0 HZ PHE A 9 3.635 7.995 4.642 1.00 45.34 H new ATOM 162 N GLU A 10 4.985 11.770 0.368 1.00 41.04 N ATOM 163 CA GLU A 10 3.611 12.217 0.171 1.00 70.31 C ATOM 164 C GLU A 10 2.741 11.842 1.367 1.00 14.11 C ATOM 165 O GLU A 10 1.957 10.894 1.307 1.00 44.23 O ATOM 166 CB GLU A 10 3.031 11.607 -1.107 1.00 31.42 C ATOM 167 CG GLU A 10 3.639 12.169 -2.380 1.00 63.05 C ATOM 168 CD GLU A 10 3.129 11.473 -3.627 1.00 51.34 C ATOM 169 OE1 GLU A 10 3.315 10.243 -3.738 1.00 10.21 O ATOM 170 OE2 GLU A 10 2.544 12.158 -4.492 1.00 42.14 O ATOM 0 H GLU A 10 5.269 10.999 -0.237 1.00 41.04 H new ATOM 0 HA GLU A 10 3.619 13.303 0.075 1.00 70.31 H new ATOM 0 HB2 GLU A 10 3.185 10.528 -1.087 1.00 31.42 H new ATOM 0 HB3 GLU A 10 1.954 11.775 -1.124 1.00 31.42 H new ATOM 0 HG2 GLU A 10 3.415 13.234 -2.446 1.00 63.05 H new ATOM 0 HG3 GLU A 10 4.724 12.073 -2.333 1.00 63.05 H new ATOM 177 N VAL A 11 2.884 12.593 2.454 1.00 2.43 N ATOM 178 CA VAL A 11 2.112 12.342 3.665 1.00 73.30 C ATOM 179 C VAL A 11 1.492 13.628 4.199 1.00 41.21 C ATOM 180 O VAL A 11 2.064 14.684 4.275 1.00 71.10 O ATOM 181 CB VAL A 11 2.984 11.709 4.766 1.00 52.41 C ATOM 182 CG1 VAL A 11 4.282 12.485 4.931 1.00 55.50 C ATOM 183 CG2 VAL A 11 2.220 11.647 6.080 1.00 73.42 C ATOM 0 H VAL A 11 3.528 13.381 2.521 1.00 2.43 H new ATOM 0 HA VAL A 11 1.319 11.645 3.395 1.00 73.30 H new ATOM 0 HB VAL A 11 3.233 10.690 4.468 1.00 52.41 H new ATOM 0 HG11 VAL A 11 4.885 12.023 5.713 1.00 55.50 H new ATOM 0 HG12 VAL A 11 4.835 12.473 3.992 1.00 55.50 H new ATOM 0 HG13 VAL A 11 4.057 13.515 5.207 1.00 55.50 H new ATOM 0 HG21 VAL A 11 2.851 11.197 6.847 1.00 73.42 H new ATOM 0 HG22 VAL A 11 1.940 12.655 6.386 1.00 73.42 H new ATOM 0 HG23 VAL A 11 1.321 11.044 5.950 1.00 73.42 H new HETATM 193 N 28J A 12 0.198 13.545 4.612 1.00 63.00 N HETATM 194 CA 28J A 12 -0.592 14.702 5.051 1.00 53.14 C HETATM 195 CB 28J A 12 -0.042 15.276 6.377 1.00 63.32 C HETATM 196 CG2 28J A 12 -0.656 16.654 6.678 1.00 32.41 C HETATM 197 CG1 28J A 12 -0.267 14.279 7.533 1.00 21.03 C HETATM 198 CD1 28J A 12 0.703 14.459 8.709 1.00 72.41 C HETATM 199 C 28J A 12 -2.084 14.373 5.115 1.00 20.30 C HETATM 200 O 28J A 12 -2.487 13.262 5.458 1.00 33.12 O ATOM 212 N ALA A 13 -2.900 15.366 4.778 1.00 4.42 N ATOM 213 CA ALA A 13 -4.348 15.204 4.791 1.00 30.41 C ATOM 214 C ALA A 13 -4.934 15.395 3.396 1.00 34.05 C ATOM 215 O ALA A 13 -4.883 16.505 2.869 1.00 12.25 O ATOM 216 CB ALA A 13 -4.980 16.181 5.770 1.00 14.44 C ATOM 0 H ALA A 13 -2.582 16.292 4.492 1.00 4.42 H new ATOM 0 HA ALA A 13 -4.572 14.188 5.115 1.00 30.41 H new ATOM 0 HB1 ALA A 13 -6.062 16.048 5.769 1.00 14.44 H new ATOM 0 HB2 ALA A 13 -4.592 15.994 6.772 1.00 14.44 H new ATOM 0 HB3 ALA A 13 -4.739 17.202 5.472 1.00 14.44 H new TER 222 ALA A 13