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= 1.2 K(o=1.2,f=-9.3!) USER MOD Single : A 6 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0382) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 3.751 4.191 4.283 1.00 0.00 N HETATM 2 CA DPN A 1 4.449 4.699 5.486 1.00 0.00 C HETATM 3 C DPN A 1 3.721 4.452 6.808 1.00 0.00 C HETATM 4 O DPN A 1 3.873 5.229 7.736 1.00 0.00 O HETATM 5 CB DPN A 1 5.883 4.282 5.460 1.00 0.00 C HETATM 6 CG DPN A 1 6.816 5.292 6.072 1.00 0.00 C HETATM 7 CD1 DPN A 1 7.204 5.185 7.422 1.00 0.00 C HETATM 8 CD2 DPN A 1 7.305 6.368 5.304 1.00 0.00 C HETATM 9 CE1 DPN A 1 8.072 6.144 8.006 1.00 0.00 C HETATM 10 CE2 DPN A 1 8.172 7.334 5.878 1.00 0.00 C HETATM 11 CZ DPN A 1 8.556 7.219 7.229 1.00 0.00 C HETATM 0 HZ DPN A 1 9.224 7.957 7.673 1.00 0.00 H new HETATM 0 HE2 DPN A 1 8.540 8.164 5.275 1.00 0.00 H new HETATM 0 HE1 DPN A 1 8.364 6.051 9.052 1.00 0.00 H new HETATM 0 HD2 DPN A 1 7.014 6.459 4.258 1.00 0.00 H new HETATM 0 HD1 DPN A 1 6.833 4.356 8.025 1.00 0.00 H new HETATM 0 HB3 DPN A 1 5.987 3.336 5.991 1.00 0.00 H new HETATM 0 HB2 DPN A 1 6.182 4.103 4.427 1.00 0.00 H new HETATM 0 HA DPN A 1 4.431 5.788 5.438 1.00 0.00 H new HETATM 21 C BE2 A 2 1.464 0.763 6.464 1.00 0.00 C HETATM 22 O1 BE2 A 2 2.159 1.097 5.514 1.00 0.00 O HETATM 23 C1 BE2 A 2 1.335 1.600 7.742 1.00 0.00 C HETATM 24 C2 BE2 A 2 2.043 2.837 7.905 1.00 0.00 C HETATM 25 C3 BE2 A 2 1.867 3.569 9.110 1.00 0.00 C HETATM 26 N2 BE2 A 2 2.900 3.325 6.845 1.00 0.00 N HETATM 27 C4 BE2 A 2 1.029 3.102 10.125 1.00 0.00 C HETATM 28 C5 BE2 A 2 0.342 1.903 9.972 1.00 0.00 C HETATM 29 C6 BE2 A 2 0.484 1.155 8.801 1.00 0.00 C HETATM 0 HN21 BE2 A 2 3.000 2.789 5.983 1.00 0.00 H new HETATM 0 H6 BE2 A 2 -0.062 0.218 8.693 1.00 0.00 H new HETATM 0 H5 BE2 A 2 -0.310 1.545 10.769 1.00 0.00 H new HETATM 0 H4 BE2 A 2 0.913 3.680 11.042 1.00 0.00 H new HETATM 0 H3 BE2 A 2 2.396 4.513 9.245 1.00 0.00 H new ATOM 35 N PHE A 3 0.730 -0.406 6.443 1.00 0.00 N ATOM 36 CA PHE A 3 0.717 -1.324 5.306 1.00 0.00 C ATOM 37 C PHE A 3 -0.332 -0.820 4.330 1.00 0.00 C ATOM 38 O PHE A 3 -1.431 -0.500 4.737 1.00 0.00 O ATOM 39 CB PHE A 3 0.387 -2.745 5.765 1.00 0.00 C ATOM 40 CG PHE A 3 1.398 -3.316 6.723 1.00 0.00 C ATOM 41 CD1 PHE A 3 2.558 -3.953 6.241 1.00 0.00 C ATOM 42 CD2 PHE A 3 1.197 -3.223 8.115 1.00 0.00 C ATOM 43 CE1 PHE A 3 3.521 -4.481 7.139 1.00 0.00 C ATOM 44 CE2 PHE A 3 2.152 -3.746 9.021 1.00 0.00 C ATOM 45 CZ PHE A 3 3.315 -4.376 8.531 1.00 0.00 C ATOM 0 H PHE A 3 0.145 -0.710 7.221 1.00 0.00 H new ATOM 0 HA PHE A 3 1.697 -1.358 4.830 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.594 -2.746 6.241 1.00 0.00 H new ATOM 0 HB3 PHE A 3 0.319 -3.394 4.892 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.716 -4.040 5.176 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.305 -2.748 8.495 1.00 0.00 H new ATOM 0 HE1 PHE A 3 4.410 -4.962 6.758 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.990 -3.663 10.085 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.045 -4.777 9.219 1.00 0.00 H new HETATM 55 N DPN A 4 0.066 -0.755 3.063 1.00 0.00 N HETATM 56 CA DPN A 4 -0.720 -0.220 1.930 1.00 0.00 C HETATM 57 C DPN A 4 -1.648 -1.279 1.331 1.00 0.00 C HETATM 58 O DPN A 4 -2.487 -1.874 1.997 1.00 0.00 O HETATM 59 CB DPN A 4 -1.412 1.142 2.227 1.00 0.00 C HETATM 60 CG DPN A 4 -2.929 1.096 2.259 1.00 0.00 C HETATM 61 CD1 DPN A 4 -3.675 1.019 1.065 1.00 0.00 C HETATM 62 CD2 DPN A 4 -3.619 1.155 3.488 1.00 0.00 C HETATM 63 CE1 DPN A 4 -5.093 0.986 1.096 1.00 0.00 C HETATM 64 CE2 DPN A 4 -5.033 1.124 3.530 1.00 0.00 C HETATM 65 CZ DPN A 4 -5.770 1.040 2.333 1.00 0.00 C HETATM 0 HZ DPN A 4 -6.859 1.017 2.362 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -5.551 1.165 4.488 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -5.658 0.919 0.166 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -3.055 1.225 4.418 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -3.156 0.984 0.107 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -1.054 1.513 3.188 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -1.101 1.863 1.471 1.00 0.00 H new HETATM 0 HA DPN A 4 -0.002 0.027 1.148 1.00 0.00 H new ATOM 75 N ASN A 5 -1.453 -1.515 0.043 1.00 0.00 N ATOM 76 CA ASN A 5 -2.252 -2.483 -0.703 1.00 0.00 C ATOM 77 C ASN A 5 -1.378 -3.719 -0.933 1.00 0.00 C ATOM 78 O ASN A 5 -0.240 -3.767 -0.480 1.00 0.00 O ATOM 79 CB ASN A 5 -2.767 -1.870 -2.021 1.00 0.00 C ATOM 80 CG ASN A 5 -1.656 -1.454 -2.948 1.00 0.00 C ATOM 81 OD1 ASN A 5 -0.895 -2.278 -3.424 1.00 0.00 O ATOM 82 ND2 ASN A 5 -1.562 -0.184 -3.219 1.00 0.00 N ATOM 0 H ASN A 5 -0.741 -1.045 -0.515 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.142 -2.770 -0.143 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.404 -2.595 -2.528 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.388 -1.003 -1.794 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.833 0.150 -3.849 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.218 0.476 -2.801 1.00 0.00 H new ATOM 89 N LYS A 6 -1.917 -4.717 -1.625 1.00 0.00 N ATOM 90 CA LYS A 6 -1.226 -6.001 -1.830 1.00 0.00 C ATOM 91 C LYS A 6 0.113 -5.945 -2.573 1.00 0.00 C ATOM 92 O LYS A 6 0.865 -6.905 -2.525 1.00 0.00 O ATOM 93 CB LYS A 6 -2.146 -6.967 -2.587 1.00 0.00 C ATOM 94 CG LYS A 6 -3.409 -7.344 -1.819 1.00 0.00 C ATOM 95 CD LYS A 6 -4.217 -8.390 -2.588 1.00 0.00 C ATOM 96 CE LYS A 6 -5.512 -8.760 -1.858 1.00 0.00 C ATOM 97 NZ LYS A 6 -5.250 -9.424 -0.529 1.00 0.00 N ATOM 0 H LYS A 6 -2.838 -4.668 -2.060 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.991 -6.337 -0.820 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.431 -6.514 -3.536 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.590 -7.875 -2.822 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.141 -7.734 -0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.019 -6.456 -1.653 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.456 -8.007 -3.580 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.611 -9.285 -2.729 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.108 -7.861 -1.701 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.102 -9.428 -2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.150 -9.747 -0.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.619 -10.240 -0.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.800 -8.744 0.116 1.00 0.00 H new ATOM 111 N TYR A 7 0.399 -4.847 -3.256 1.00 0.00 N ATOM 112 CA TYR A 7 1.639 -4.727 -4.029 1.00 0.00 C ATOM 113 C TYR A 7 2.549 -3.617 -3.512 1.00 0.00 C ATOM 114 O TYR A 7 3.766 -3.755 -3.519 1.00 0.00 O ATOM 115 CB TYR A 7 1.297 -4.455 -5.493 1.00 0.00 C ATOM 116 CG TYR A 7 0.381 -5.502 -6.085 1.00 0.00 C ATOM 117 CD1 TYR A 7 -1.003 -5.259 -6.222 1.00 0.00 C ATOM 118 CD2 TYR A 7 0.886 -6.749 -6.506 1.00 0.00 C ATOM 119 CE1 TYR A 7 -1.867 -6.248 -6.765 1.00 0.00 C ATOM 120 CE2 TYR A 7 0.026 -7.739 -7.052 1.00 0.00 C ATOM 121 CZ TYR A 7 -1.342 -7.477 -7.174 1.00 0.00 C ATOM 122 OH TYR A 7 -2.178 -8.429 -7.698 1.00 0.00 O ATOM 0 H TYR A 7 -0.204 -4.026 -3.295 1.00 0.00 H new ATOM 0 HA TYR A 7 2.179 -5.668 -3.924 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.824 -3.477 -5.575 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.218 -4.414 -6.075 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.411 -4.309 -5.910 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.942 -6.955 -6.412 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.924 -6.051 -6.861 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.427 -8.690 -7.371 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.659 -9.226 -7.935 1.00 0.00 H new ATOM 132 N VAL A 8 1.964 -2.511 -3.074 1.00 0.00 N ATOM 133 CA VAL A 8 2.706 -1.374 -2.609 1.00 0.00 C ATOM 134 C VAL A 8 2.359 -1.167 -1.131 1.00 0.00 C ATOM 135 O VAL A 8 1.204 -0.872 -0.780 1.00 0.00 O ATOM 136 CB VAL A 8 2.317 -0.164 -3.495 1.00 0.00 C ATOM 137 CG1 VAL A 8 2.567 1.110 -2.799 1.00 0.00 C ATOM 138 CG2 VAL A 8 3.065 -0.223 -4.835 1.00 0.00 C ATOM 0 H VAL A 8 0.952 -2.388 -3.036 1.00 0.00 H new ATOM 0 HA VAL A 8 3.785 -1.508 -2.684 1.00 0.00 H new ATOM 0 HB VAL A 8 1.247 -0.218 -3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.284 1.940 -3.446 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.977 1.146 -1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.626 1.188 -2.551 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.782 0.633 -5.448 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.139 -0.200 -4.653 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.805 -1.144 -5.357 1.00 0.00 H new HETATM 148 N ORN A 9 3.372 -1.340 -0.279 1.00 0.00 N HETATM 149 CA ORN A 9 3.353 -0.849 1.108 1.00 0.00 C HETATM 150 CB ORN A 9 4.517 -1.508 1.903 1.00 0.00 C HETATM 151 CG ORN A 9 4.215 -1.554 3.430 1.00 0.00 C HETATM 152 CD ORN A 9 5.502 -1.609 4.278 1.00 0.00 C HETATM 153 NE ORN A 9 6.181 -0.288 4.328 1.00 0.00 N HETATM 154 C ORN A 9 3.476 0.697 1.115 1.00 0.00 C HETATM 155 O ORN A 9 4.164 1.260 0.258 1.00 0.00 O HETATM 0 HG3 ORN A 9 3.635 -0.675 3.710 1.00 0.00 H new HETATM 0 HG2 ORN A 9 3.599 -2.426 3.651 1.00 0.00 H new HETATM 0 HE2 ORN A 9 7.047 -0.179 4.856 1.00 0.00 H new HETATM 0 HE1 ORN A 9 5.781 0.510 3.835 1.00 0.00 H new HETATM 0 HD3 ORN A 9 5.258 -1.932 5.290 1.00 0.00 H new HETATM 0 HD2 ORN A 9 6.181 -2.352 3.861 1.00 0.00 H new HETATM 0 HB3 ORN A 9 4.683 -2.520 1.534 1.00 0.00 H new HETATM 0 HB2 ORN A 9 5.438 -0.951 1.730 1.00 0.00 H new HETATM 0 HA ORN A 9 2.411 -1.118 1.587 1.00 0.00 H new HETATM 0 H ORN A 9 4.083 -2.010 -0.573 1.00 0.00 H new ATOM 167 N LEU A 10 3.011 1.324 2.198 1.00 0.00 N ATOM 168 CA LEU A 10 3.126 2.755 2.422 1.00 0.00 C ATOM 169 C LEU A 10 3.885 2.981 3.733 1.00 0.00 C ATOM 170 O LEU A 10 4.557 2.057 4.209 1.00 0.00 O ATOM 171 CB LEU A 10 1.723 3.382 2.424 1.00 0.00 C ATOM 172 CG LEU A 10 1.406 4.464 1.370 1.00 0.00 C ATOM 173 CD1 LEU A 10 2.349 5.669 1.471 1.00 0.00 C ATOM 174 CD2 LEU A 10 1.443 3.888 -0.055 1.00 0.00 C ATOM 0 H LEU A 10 2.535 0.835 2.956 1.00 0.00 H new ATOM 0 HA LEU A 10 3.689 3.241 1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.998 2.577 2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.554 3.817 3.409 1.00 0.00 H new ATOM 0 HG LEU A 10 0.395 4.811 1.583 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.085 6.402 0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.256 6.122 2.458 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.377 5.340 1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.215 4.677 -0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.436 3.487 -0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.704 3.092 -0.145 1.00 0.00 H new TER 186 LEU A 10