USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 86 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 NoAdj-H: A 9 ORN H : A 9 ORN N : A 8 VAL C :(H bumps) USER MOD Single : A 5 ASN : amide:sc= 1.02 K(o=1,f=-7.3!) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 1.836 -5.140 -2.182 1.00 0.00 N HETATM 2 CA DPN A 1 3.226 -5.640 -2.064 1.00 0.00 C HETATM 3 C DPN A 1 4.099 -5.038 -3.174 1.00 0.00 C HETATM 4 O DPN A 1 4.662 -5.783 -3.967 1.00 0.00 O HETATM 5 CB DPN A 1 3.821 -5.601 -0.625 1.00 0.00 C HETATM 6 CG DPN A 1 5.040 -4.717 -0.462 1.00 0.00 C HETATM 7 CD1 DPN A 1 6.271 -5.060 -1.060 1.00 0.00 C HETATM 8 CD2 DPN A 1 4.965 -3.546 0.315 1.00 0.00 C HETATM 9 CE1 DPN A 1 7.411 -4.231 -0.896 1.00 0.00 C HETATM 10 CE2 DPN A 1 6.104 -2.715 0.493 1.00 0.00 C HETATM 11 CZ DPN A 1 7.324 -3.058 -0.120 1.00 0.00 C HETATM 0 HZ DPN A 1 8.198 -2.419 0.005 1.00 0.00 H new HETATM 0 HE2 DPN A 1 6.033 -1.814 1.103 1.00 0.00 H new HETATM 0 HE1 DPN A 1 8.354 -4.502 -1.370 1.00 0.00 H new HETATM 0 HD2 DPN A 1 4.021 -3.273 0.786 1.00 0.00 H new HETATM 0 HD1 DPN A 1 6.347 -5.971 -1.654 1.00 0.00 H new HETATM 0 HB3 DPN A 1 3.048 -5.259 0.063 1.00 0.00 H new HETATM 0 HB2 DPN A 1 4.085 -6.616 -0.329 1.00 0.00 H new HETATM 0 HA DPN A 1 3.208 -6.716 -2.237 1.00 0.00 H new HETATM 21 C BE2 A 2 4.969 -0.924 -2.469 1.00 0.00 C HETATM 22 O1 BE2 A 2 4.255 -1.501 -1.670 1.00 0.00 O HETATM 23 C1 BE2 A 2 5.242 -1.486 -3.864 1.00 0.00 C HETATM 24 C2 BE2 A 2 4.848 -2.822 -4.193 1.00 0.00 C HETATM 25 C3 BE2 A 2 5.111 -3.315 -5.493 1.00 0.00 C HETATM 26 N2 BE2 A 2 4.177 -3.649 -3.222 1.00 0.00 N HETATM 27 C4 BE2 A 2 5.758 -2.522 -6.447 1.00 0.00 C HETATM 28 C5 BE2 A 2 6.156 -1.225 -6.128 1.00 0.00 C HETATM 29 C6 BE2 A 2 5.904 -0.704 -4.855 1.00 0.00 C HETATM 0 HN21 BE2 A 2 3.979 -3.283 -2.291 1.00 0.00 H new HETATM 0 H6 BE2 A 2 6.218 0.313 -4.618 1.00 0.00 H new HETATM 0 H5 BE2 A 2 6.666 -0.615 -6.873 1.00 0.00 H new HETATM 0 H4 BE2 A 2 5.951 -2.920 -7.443 1.00 0.00 H new HETATM 0 H3 BE2 A 2 4.805 -4.328 -5.755 1.00 0.00 H new ATOM 35 N PHE A 3 5.547 0.294 -2.158 1.00 0.00 N ATOM 36 CA PHE A 3 5.438 0.896 -0.855 1.00 0.00 C ATOM 37 C PHE A 3 4.207 1.782 -0.853 1.00 0.00 C ATOM 38 O PHE A 3 4.260 2.949 -1.239 1.00 0.00 O ATOM 39 CB PHE A 3 6.701 1.692 -0.516 1.00 0.00 C ATOM 40 CG PHE A 3 6.732 2.203 0.902 1.00 0.00 C ATOM 41 CD1 PHE A 3 7.244 1.398 1.938 1.00 0.00 C ATOM 42 CD2 PHE A 3 6.262 3.496 1.210 1.00 0.00 C ATOM 43 CE1 PHE A 3 7.288 1.876 3.273 1.00 0.00 C ATOM 44 CE2 PHE A 3 6.297 3.983 2.541 1.00 0.00 C ATOM 45 CZ PHE A 3 6.816 3.172 3.572 1.00 0.00 C ATOM 0 H PHE A 3 6.086 0.846 -2.825 1.00 0.00 H new ATOM 0 HA PHE A 3 5.338 0.127 -0.089 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.574 1.061 -0.685 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.782 2.537 -1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 3 7.607 0.406 1.714 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.871 4.123 0.423 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.682 1.249 4.059 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.927 4.973 2.765 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.852 3.541 4.586 1.00 0.00 H new HETATM 55 N DPN A 4 3.112 1.157 -0.421 1.00 0.00 N HETATM 56 CA DPN A 4 1.743 1.702 -0.418 1.00 0.00 C HETATM 57 C DPN A 4 1.511 2.534 0.844 1.00 0.00 C HETATM 58 O DPN A 4 2.454 2.962 1.500 1.00 0.00 O HETATM 59 CB DPN A 4 1.375 2.463 -1.712 1.00 0.00 C HETATM 60 CG DPN A 4 1.657 1.679 -2.976 1.00 0.00 C HETATM 61 CD1 DPN A 4 0.829 0.604 -3.355 1.00 0.00 C HETATM 62 CD2 DPN A 4 2.754 2.012 -3.799 1.00 0.00 C HETATM 63 CE1 DPN A 4 1.100 -0.136 -4.540 1.00 0.00 C HETATM 64 CE2 DPN A 4 3.035 1.274 -4.974 1.00 0.00 C HETATM 65 CZ DPN A 4 2.208 0.200 -5.342 1.00 0.00 C HETATM 0 HZ DPN A 4 2.423 -0.371 -6.245 1.00 0.00 H new HETATM 0 HE2 DPN A 4 3.892 1.539 -5.593 1.00 0.00 H new HETATM 0 HE1 DPN A 4 0.450 -0.963 -4.827 1.00 0.00 H new HETATM 0 HD2 DPN A 4 3.395 2.850 -3.526 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -0.027 0.337 -2.735 1.00 0.00 H new HETATM 0 HB3 DPN A 4 0.317 2.722 -1.683 1.00 0.00 H new HETATM 0 HB2 DPN A 4 1.931 3.400 -1.744 1.00 0.00 H new HETATM 0 HA DPN A 4 1.057 0.855 -0.400 1.00 0.00 H new ATOM 75 N ASN A 5 0.251 2.752 1.189 1.00 0.00 N ATOM 76 CA ASN A 5 -0.112 3.557 2.352 1.00 0.00 C ATOM 77 C ASN A 5 -1.092 2.766 3.221 1.00 0.00 C ATOM 78 O ASN A 5 -1.310 1.583 2.989 1.00 0.00 O ATOM 79 CB ASN A 5 -0.691 4.907 1.900 1.00 0.00 C ATOM 80 CG ASN A 5 -1.958 4.757 1.091 1.00 0.00 C ATOM 81 OD1 ASN A 5 -3.014 4.469 1.633 1.00 0.00 O ATOM 82 ND2 ASN A 5 -1.869 4.962 -0.197 1.00 0.00 N ATOM 0 H ASN A 5 -0.547 2.379 0.675 1.00 0.00 H new ATOM 0 HA ASN A 5 0.771 3.775 2.952 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.895 5.522 2.777 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.054 5.436 1.306 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.699 4.883 -0.785 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.970 5.201 -0.614 1.00 0.00 H new ATOM 89 N GLN A 6 -1.665 3.414 4.225 1.00 0.00 N ATOM 90 CA GLN A 6 -2.541 2.747 5.191 1.00 0.00 C ATOM 91 C GLN A 6 -3.820 2.166 4.601 1.00 0.00 C ATOM 92 O GLN A 6 -4.276 1.107 5.020 1.00 0.00 O ATOM 93 CB GLN A 6 -2.930 3.744 6.286 1.00 0.00 C ATOM 94 CG GLN A 6 -1.747 4.253 7.116 1.00 0.00 C ATOM 95 CD GLN A 6 -2.141 5.311 8.091 1.00 0.00 C ATOM 96 OE1 GLN A 6 -3.204 5.893 8.011 1.00 0.00 O ATOM 97 NE2 GLN A 6 -1.272 5.577 9.013 1.00 0.00 N ATOM 0 H GLN A 6 -1.540 4.412 4.397 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.966 1.905 5.576 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.431 4.596 5.826 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.652 3.272 6.953 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.300 3.417 7.654 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.982 4.648 6.447 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.390 5.065 9.046 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.469 6.298 9.707 1.00 0.00 H new ATOM 106 N TYR A 7 -4.393 2.867 3.642 1.00 0.00 N ATOM 107 CA TYR A 7 -5.671 2.467 3.052 1.00 0.00 C ATOM 108 C TYR A 7 -5.477 1.670 1.770 1.00 0.00 C ATOM 109 O TYR A 7 -6.218 0.734 1.492 1.00 0.00 O ATOM 110 CB TYR A 7 -6.517 3.711 2.775 1.00 0.00 C ATOM 111 CG TYR A 7 -6.857 4.468 4.043 1.00 0.00 C ATOM 112 CD1 TYR A 7 -6.077 5.567 4.467 1.00 0.00 C ATOM 113 CD2 TYR A 7 -7.959 4.084 4.835 1.00 0.00 C ATOM 114 CE1 TYR A 7 -6.387 6.260 5.670 1.00 0.00 C ATOM 115 CE2 TYR A 7 -8.272 4.777 6.036 1.00 0.00 C ATOM 116 CZ TYR A 7 -7.477 5.854 6.443 1.00 0.00 C ATOM 117 OH TYR A 7 -7.771 6.518 7.606 1.00 0.00 O ATOM 0 H TYR A 7 -3.998 3.721 3.249 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.185 1.821 3.764 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.978 4.370 2.094 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.438 3.417 2.272 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.235 5.885 3.870 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.574 3.252 4.525 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -5.782 7.097 5.984 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -9.120 4.473 6.632 1.00 0.00 H new ATOM 0 HH TYR A 7 -8.559 6.112 8.024 1.00 0.00 H new ATOM 127 N VAL A 8 -4.469 2.037 0.995 1.00 0.00 N ATOM 128 CA VAL A 8 -4.151 1.328 -0.243 1.00 0.00 C ATOM 129 C VAL A 8 -2.794 0.683 -0.083 1.00 0.00 C ATOM 130 O VAL A 8 -1.746 1.331 -0.218 1.00 0.00 O ATOM 131 CB VAL A 8 -4.194 2.258 -1.476 1.00 0.00 C ATOM 132 CG1 VAL A 8 -3.850 1.483 -2.764 1.00 0.00 C ATOM 133 CG2 VAL A 8 -5.590 2.850 -1.598 1.00 0.00 C ATOM 0 H VAL A 8 -3.853 2.824 1.199 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.907 0.563 -0.422 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.456 3.050 -1.346 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.887 2.160 -3.617 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.848 1.062 -2.679 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.571 0.678 -2.908 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.631 3.508 -2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.317 2.046 -1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.823 3.420 -0.699 1.00 0.00 H new HETATM 143 N ORN A 9 -2.847 -0.606 0.222 1.00 0.00 N HETATM 144 CA ORN A 9 -1.701 -1.372 0.719 1.00 0.00 C HETATM 145 CB ORN A 9 -1.902 -1.676 2.224 1.00 0.00 C HETATM 146 CG ORN A 9 -0.583 -2.180 2.862 1.00 0.00 C HETATM 147 CD ORN A 9 -0.808 -2.643 4.311 1.00 0.00 C HETATM 148 NE ORN A 9 -1.541 -3.933 4.364 1.00 0.00 N HETATM 149 C ORN A 9 -1.539 -2.659 -0.112 1.00 0.00 C HETATM 150 O ORN A 9 -2.346 -3.591 0.005 1.00 0.00 O HETATM 0 HG3 ORN A 9 -0.182 -3.004 2.272 1.00 0.00 H new HETATM 0 HG2 ORN A 9 0.161 -1.383 2.843 1.00 0.00 H new HETATM 0 HE2 ORN A 9 -1.759 -4.359 5.265 1.00 0.00 H new HETATM 0 HE1 ORN A 9 -1.826 -4.393 3.500 1.00 0.00 H new HETATM 0 HD3 ORN A 9 0.154 -2.749 4.813 1.00 0.00 H new HETATM 0 HD2 ORN A 9 -1.369 -1.882 4.854 1.00 0.00 H new HETATM 0 HB3 ORN A 9 -2.241 -0.777 2.739 1.00 0.00 H new HETATM 0 HB2 ORN A 9 -2.682 -2.428 2.347 1.00 0.00 H new HETATM 0 HA ORN A 9 -0.784 -0.793 0.613 1.00 0.00 H new ATOM 162 N LEU A 10 -0.462 -2.711 -0.894 1.00 0.00 N ATOM 163 CA LEU A 10 -0.146 -3.804 -1.796 1.00 0.00 C ATOM 164 C LEU A 10 1.334 -4.069 -1.574 1.00 0.00 C ATOM 165 O LEU A 10 1.977 -3.290 -0.881 1.00 0.00 O ATOM 166 CB LEU A 10 -0.411 -3.426 -3.268 1.00 0.00 C ATOM 167 CG LEU A 10 -1.846 -3.386 -3.840 1.00 0.00 C ATOM 168 CD1 LEU A 10 -2.629 -4.660 -3.501 1.00 0.00 C ATOM 169 CD2 LEU A 10 -2.638 -2.157 -3.386 1.00 0.00 C ATOM 0 H LEU A 10 0.234 -1.966 -0.914 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.766 -4.678 -1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.022 -2.438 -3.425 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.157 -4.124 -3.883 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.725 -3.320 -4.921 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.633 -4.593 -3.921 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.117 -5.525 -3.922 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.695 -4.769 -2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.637 -2.187 -3.821 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.716 -2.155 -2.299 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.126 -1.253 -3.715 1.00 0.00 H new TER 181 LEU A 10