USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 91 hydrogens (34 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 1 DPN H2 : A 1 DPN N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 1 DPN H : A 1 DPN N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 2 BE2HN22 : A 2 BE2 N2 : A 1 DPN C :(H bumps) USER MOD NoAdj-H: A 4 DPN H2 : A 4 DPN N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 9 ORN H2 : A 9 ORN N : A 8 VAL C :(H bumps) USER MOD Single : A 5 ASN : amide:sc= 0.13 K(o=0.13,f=-5!) USER MOD Single : A 6 LYS NZ :NH3+ -172:sc=-0.00766 (180deg=-0.0706) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 3.518 4.316 4.413 1.00 0.00 N HETATM 2 CA DPN A 1 4.072 4.894 5.660 1.00 0.00 C HETATM 3 C DPN A 1 3.351 4.562 6.966 1.00 0.00 C HETATM 4 O DPN A 1 3.292 5.406 7.846 1.00 0.00 O HETATM 5 CB DPN A 1 5.558 4.697 5.694 1.00 0.00 C HETATM 6 CG DPN A 1 6.304 5.858 6.294 1.00 0.00 C HETATM 7 CD1 DPN A 1 6.730 5.825 7.635 1.00 0.00 C HETATM 8 CD2 DPN A 1 6.578 7.002 5.517 1.00 0.00 C HETATM 9 CE1 DPN A 1 7.418 6.930 8.204 1.00 0.00 C HETATM 10 CE2 DPN A 1 7.262 8.113 6.075 1.00 0.00 C HETATM 11 CZ DPN A 1 7.679 8.075 7.421 1.00 0.00 C HETATM 0 HZ DPN A 1 8.201 8.927 7.856 1.00 0.00 H new HETATM 0 HE2 DPN A 1 7.464 8.993 5.465 1.00 0.00 H new HETATM 0 HE1 DPN A 1 7.744 6.894 9.244 1.00 0.00 H new HETATM 0 HD2 DPN A 1 6.261 7.033 4.475 1.00 0.00 H new HETATM 0 HD1 DPN A 1 6.530 4.943 8.243 1.00 0.00 H new HETATM 0 HB3 DPN A 1 5.784 3.796 6.265 1.00 0.00 H new HETATM 0 HB2 DPN A 1 5.918 4.530 4.679 1.00 0.00 H new HETATM 0 HA DPN A 1 3.862 5.962 5.608 1.00 0.00 H new HETATM 21 C BE2 A 2 1.511 0.645 6.662 1.00 0.00 C HETATM 22 O1 BE2 A 2 2.261 0.979 5.756 1.00 0.00 O HETATM 23 C1 BE2 A 2 1.376 1.432 7.966 1.00 0.00 C HETATM 24 C2 BE2 A 2 2.005 2.708 8.140 1.00 0.00 C HETATM 25 C3 BE2 A 2 1.837 3.382 9.381 1.00 0.00 C HETATM 26 N2 BE2 A 2 2.782 3.290 7.059 1.00 0.00 N HETATM 27 C4 BE2 A 2 1.068 2.829 10.409 1.00 0.00 C HETATM 28 C5 BE2 A 2 0.450 1.597 10.238 1.00 0.00 C HETATM 29 C6 BE2 A 2 0.597 0.897 9.038 1.00 0.00 C HETATM 0 HN21 BE2 A 2 2.880 2.790 6.175 1.00 0.00 H new HETATM 0 H6 BE2 A 2 0.111 -0.071 8.918 1.00 0.00 H new HETATM 0 H5 BE2 A 2 -0.152 1.175 11.043 1.00 0.00 H new HETATM 0 H4 BE2 A 2 0.953 3.367 11.350 1.00 0.00 H new HETATM 0 H3 BE2 A 2 2.317 4.349 9.533 1.00 0.00 H new ATOM 35 N PHE A 3 0.714 -0.477 6.563 1.00 0.00 N ATOM 36 CA PHE A 3 0.723 -1.367 5.405 1.00 0.00 C ATOM 37 C PHE A 3 -0.230 -0.786 4.375 1.00 0.00 C ATOM 38 O PHE A 3 -1.332 -0.388 4.723 1.00 0.00 O ATOM 39 CB PHE A 3 0.253 -2.771 5.800 1.00 0.00 C ATOM 40 CG PHE A 3 1.097 -3.415 6.867 1.00 0.00 C ATOM 41 CD1 PHE A 3 0.672 -3.411 8.211 1.00 0.00 C ATOM 42 CD2 PHE A 3 2.315 -4.042 6.539 1.00 0.00 C ATOM 43 CE1 PHE A 3 1.455 -4.022 9.222 1.00 0.00 C ATOM 44 CE2 PHE A 3 3.108 -4.659 7.541 1.00 0.00 C ATOM 45 CZ PHE A 3 2.675 -4.644 8.886 1.00 0.00 C ATOM 0 H PHE A 3 0.062 -0.763 7.293 1.00 0.00 H new ATOM 0 HA PHE A 3 1.734 -1.448 5.005 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.778 -2.714 6.150 1.00 0.00 H new ATOM 0 HB3 PHE A 3 0.255 -3.407 4.915 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.262 -2.936 8.474 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.649 -4.053 5.512 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.118 -4.011 10.248 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.039 -5.138 7.277 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.276 -5.107 9.654 1.00 0.00 H new HETATM 55 N DPN A 4 0.245 -0.752 3.132 1.00 0.00 N HETATM 56 CA DPN A 4 -0.447 -0.195 1.951 1.00 0.00 C HETATM 57 C DPN A 4 -1.378 -1.233 1.334 1.00 0.00 C HETATM 58 O DPN A 4 -2.192 -1.859 2.011 1.00 0.00 O HETATM 59 CB DPN A 4 -1.147 1.165 2.196 1.00 0.00 C HETATM 60 CG DPN A 4 -2.616 1.180 1.846 1.00 0.00 C HETATM 61 CD1 DPN A 4 -3.031 1.433 0.523 1.00 0.00 C HETATM 62 CD2 DPN A 4 -3.593 0.953 2.835 1.00 0.00 C HETATM 63 CE1 DPN A 4 -4.407 1.447 0.185 1.00 0.00 C HETATM 64 CE2 DPN A 4 -4.971 0.965 2.510 1.00 0.00 C HETATM 65 CZ DPN A 4 -5.378 1.212 1.183 1.00 0.00 C HETATM 0 HZ DPN A 4 -6.438 1.222 0.928 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -5.716 0.784 3.285 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -4.715 1.639 -0.843 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -3.284 0.766 3.863 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -2.285 1.620 -0.249 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -1.033 1.435 3.246 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -0.639 1.932 1.612 1.00 0.00 H new HETATM 0 HA DPN A 4 0.332 0.041 1.226 1.00 0.00 H new ATOM 75 N ASN A 5 -1.237 -1.427 0.035 1.00 0.00 N ATOM 76 CA ASN A 5 -2.095 -2.360 -0.693 1.00 0.00 C ATOM 77 C ASN A 5 -1.286 -3.617 -0.980 1.00 0.00 C ATOM 78 O ASN A 5 -0.117 -3.701 -0.638 1.00 0.00 O ATOM 79 CB ASN A 5 -2.654 -1.733 -1.987 1.00 0.00 C ATOM 80 CG ASN A 5 -1.572 -1.356 -2.972 1.00 0.00 C ATOM 81 OD1 ASN A 5 -0.708 -0.578 -2.660 1.00 0.00 O ATOM 82 ND2 ASN A 5 -1.619 -1.906 -4.162 1.00 0.00 N ATOM 0 H ASN A 5 -0.540 -0.955 -0.541 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.964 -2.612 -0.085 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.339 -2.437 -2.459 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.233 -0.845 -1.734 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.908 -1.678 -4.857 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.366 -2.561 -4.392 1.00 0.00 H new ATOM 89 N LYS A 6 -1.922 -4.601 -1.604 1.00 0.00 N ATOM 90 CA LYS A 6 -1.295 -5.909 -1.858 1.00 0.00 C ATOM 91 C LYS A 6 0.067 -5.868 -2.551 1.00 0.00 C ATOM 92 O LYS A 6 0.866 -6.771 -2.359 1.00 0.00 O ATOM 93 CB LYS A 6 -2.233 -6.785 -2.704 1.00 0.00 C ATOM 94 CG LYS A 6 -3.091 -7.773 -1.902 1.00 0.00 C ATOM 95 CD LYS A 6 -4.206 -7.086 -1.100 1.00 0.00 C ATOM 96 CE LYS A 6 -5.003 -8.099 -0.265 1.00 0.00 C ATOM 97 NZ LYS A 6 -5.697 -9.137 -1.115 1.00 0.00 N ATOM 0 H LYS A 6 -2.879 -4.525 -1.949 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.122 -6.322 -0.864 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.894 -6.135 -3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.634 -7.346 -3.422 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.535 -8.497 -2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.450 -8.331 -1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.772 -6.332 -0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.878 -6.565 -1.782 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.330 -8.597 0.433 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.745 -7.568 0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.326 -9.710 -0.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.256 -8.664 -1.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.987 -9.752 -1.560 1.00 0.00 H new ATOM 111 N TYR A 7 0.318 -4.845 -3.355 1.00 0.00 N ATOM 112 CA TYR A 7 1.563 -4.773 -4.123 1.00 0.00 C ATOM 113 C TYR A 7 2.476 -3.599 -3.769 1.00 0.00 C ATOM 114 O TYR A 7 3.608 -3.540 -4.229 1.00 0.00 O ATOM 115 CB TYR A 7 1.214 -4.712 -5.608 1.00 0.00 C ATOM 116 CG TYR A 7 0.196 -5.767 -6.004 1.00 0.00 C ATOM 117 CD1 TYR A 7 -1.037 -5.399 -6.586 1.00 0.00 C ATOM 118 CD2 TYR A 7 0.452 -7.139 -5.791 1.00 0.00 C ATOM 119 CE1 TYR A 7 -1.996 -6.385 -6.946 1.00 0.00 C ATOM 120 CE2 TYR A 7 -0.511 -8.124 -6.138 1.00 0.00 C ATOM 121 CZ TYR A 7 -1.722 -7.738 -6.711 1.00 0.00 C ATOM 122 OH TYR A 7 -2.649 -8.691 -7.045 1.00 0.00 O ATOM 0 H TYR A 7 -0.315 -4.057 -3.495 1.00 0.00 H new ATOM 0 HA TYR A 7 2.131 -5.668 -3.867 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.821 -3.724 -5.846 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.121 -4.846 -6.198 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.254 -4.355 -6.760 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.393 -7.444 -5.358 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.932 -6.092 -7.399 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.306 -9.169 -5.958 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.302 -9.579 -6.817 1.00 0.00 H new ATOM 132 N VAL A 8 1.988 -2.659 -2.966 1.00 0.00 N ATOM 133 CA VAL A 8 2.776 -1.487 -2.594 1.00 0.00 C ATOM 134 C VAL A 8 2.610 -1.199 -1.093 1.00 0.00 C ATOM 135 O VAL A 8 1.497 -1.149 -0.555 1.00 0.00 O ATOM 136 CB VAL A 8 2.398 -0.265 -3.512 1.00 0.00 C ATOM 137 CG1 VAL A 8 2.204 1.025 -2.723 1.00 0.00 C ATOM 138 CG2 VAL A 8 3.473 -0.063 -4.586 1.00 0.00 C ATOM 0 H VAL A 8 1.052 -2.685 -2.560 1.00 0.00 H new ATOM 0 HA VAL A 8 3.836 -1.679 -2.759 1.00 0.00 H new ATOM 0 HB VAL A 8 1.443 -0.502 -3.981 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.945 1.834 -3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.401 0.891 -1.998 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.127 1.274 -2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.203 0.784 -5.216 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.433 0.132 -4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.548 -0.961 -5.199 1.00 0.00 H new HETATM 148 N ORN A 9 3.764 -1.035 -0.443 1.00 0.00 N HETATM 149 CA ORN A 9 3.888 -0.586 0.954 1.00 0.00 C HETATM 150 CB ORN A 9 5.288 -1.013 1.490 1.00 0.00 C HETATM 151 CG ORN A 9 5.285 -2.484 1.976 1.00 0.00 C HETATM 152 CD ORN A 9 6.689 -2.917 2.451 1.00 0.00 C HETATM 153 NE ORN A 9 7.076 -2.246 3.720 1.00 0.00 N HETATM 154 C ORN A 9 3.723 0.951 1.028 1.00 0.00 C HETATM 155 O ORN A 9 4.163 1.655 0.112 1.00 0.00 O HETATM 0 HG3 ORN A 9 4.571 -2.599 2.791 1.00 0.00 H new HETATM 0 HG2 ORN A 9 4.954 -3.136 1.168 1.00 0.00 H new HETATM 0 HE2 ORN A 9 7.982 -2.443 4.145 1.00 0.00 H new HETATM 0 HE1 ORN A 9 6.436 -1.589 4.165 1.00 0.00 H new HETATM 0 HD3 ORN A 9 6.707 -3.998 2.591 1.00 0.00 H new HETATM 0 HD2 ORN A 9 7.422 -2.683 1.679 1.00 0.00 H new HETATM 0 HB3 ORN A 9 6.033 -0.890 0.704 1.00 0.00 H new HETATM 0 HB2 ORN A 9 5.580 -0.358 2.311 1.00 0.00 H new HETATM 0 HA ORN A 9 3.110 -1.042 1.567 1.00 0.00 H new HETATM 0 H ORN A 9 4.533 -1.536 -0.888 1.00 0.00 H new ATOM 167 N LEU A 10 3.304 1.452 2.195 1.00 0.00 N ATOM 168 CA LEU A 10 3.247 2.878 2.479 1.00 0.00 C ATOM 169 C LEU A 10 3.847 3.146 3.862 1.00 0.00 C ATOM 170 O LEU A 10 4.568 2.296 4.386 1.00 0.00 O ATOM 171 CB LEU A 10 1.802 3.372 2.353 1.00 0.00 C ATOM 172 CG LEU A 10 1.513 4.843 1.968 1.00 0.00 C ATOM 173 CD1 LEU A 10 2.640 5.537 1.182 1.00 0.00 C ATOM 174 CD2 LEU A 10 0.256 4.854 1.128 1.00 0.00 C ATOM 0 H LEU A 10 2.993 0.868 2.972 1.00 0.00 H new ATOM 0 HA LEU A 10 3.840 3.437 1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.308 2.741 1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.312 3.186 3.309 1.00 0.00 H new ATOM 0 HG LEU A 10 1.414 5.403 2.898 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.348 6.563 0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.551 5.542 1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.820 4.998 0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.021 5.878 0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.410 4.250 0.234 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.571 4.442 1.706 1.00 0.00 H new TER 186 LEU A 10