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= 1.01 K(o=1,f=-7.6!) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 2.148 -5.123 -2.547 1.00 0.00 N HETATM 2 CA DPN A 1 3.451 -5.843 -2.473 1.00 0.00 C HETATM 3 C DPN A 1 4.461 -5.221 -3.449 1.00 0.00 C HETATM 4 O DPN A 1 5.123 -5.939 -4.178 1.00 0.00 O HETATM 5 CB DPN A 1 4.042 -6.016 -1.050 1.00 0.00 C HETATM 6 CG DPN A 1 5.387 -5.358 -0.857 1.00 0.00 C HETATM 7 CD1 DPN A 1 5.489 -4.042 -0.364 1.00 0.00 C HETATM 8 CD2 DPN A 1 6.574 -6.061 -1.163 1.00 0.00 C HETATM 9 CE1 DPN A 1 6.748 -3.432 -0.178 1.00 0.00 C HETATM 10 CE2 DPN A 1 7.840 -5.455 -0.986 1.00 0.00 C HETATM 11 CZ DPN A 1 7.924 -4.140 -0.488 1.00 0.00 C HETATM 0 HZ DPN A 1 8.898 -3.672 -0.343 1.00 0.00 H new HETATM 0 HE2 DPN A 1 8.748 -6.004 -1.234 1.00 0.00 H new HETATM 0 HE1 DPN A 1 6.809 -2.414 0.205 1.00 0.00 H new HETATM 0 HD2 DPN A 1 6.513 -7.082 -1.540 1.00 0.00 H new HETATM 0 HD1 DPN A 1 4.582 -3.487 -0.123 1.00 0.00 H new HETATM 0 HB3 DPN A 1 3.341 -5.604 -0.324 1.00 0.00 H new HETATM 0 HB2 DPN A 1 4.136 -7.080 -0.834 1.00 0.00 H new HETATM 0 HA DPN A 1 3.234 -6.866 -2.780 1.00 0.00 H new HETATM 21 C BE2 A 2 4.709 -1.133 -2.530 1.00 0.00 C HETATM 22 O1 BE2 A 2 3.660 -1.654 -2.222 1.00 0.00 O HETATM 23 C1 BE2 A 2 5.508 -1.606 -3.728 1.00 0.00 C HETATM 24 C2 BE2 A 2 5.386 -2.958 -4.167 1.00 0.00 C HETATM 25 C3 BE2 A 2 6.128 -3.388 -5.289 1.00 0.00 C HETATM 26 N2 BE2 A 2 4.533 -3.846 -3.429 1.00 0.00 N HETATM 27 C4 BE2 A 2 6.971 -2.502 -5.959 1.00 0.00 C HETATM 28 C5 BE2 A 2 7.101 -1.177 -5.528 1.00 0.00 C HETATM 29 C6 BE2 A 2 6.383 -0.725 -4.411 1.00 0.00 C HETATM 0 HN21 BE2 A 2 4.030 -3.506 -2.610 1.00 0.00 H new HETATM 0 H6 BE2 A 2 6.498 0.303 -4.068 1.00 0.00 H new HETATM 0 H5 BE2 A 2 7.762 -0.494 -6.062 1.00 0.00 H new HETATM 0 H4 BE2 A 2 7.534 -2.845 -6.827 1.00 0.00 H new HETATM 0 H3 BE2 A 2 6.041 -4.419 -5.633 1.00 0.00 H new ATOM 35 N PHE A 3 5.222 -0.069 -1.823 1.00 0.00 N ATOM 36 CA PHE A 3 4.586 0.447 -0.637 1.00 0.00 C ATOM 37 C PHE A 3 3.689 1.616 -1.010 1.00 0.00 C ATOM 38 O PHE A 3 4.181 2.664 -1.418 1.00 0.00 O ATOM 39 CB PHE A 3 5.617 0.874 0.394 1.00 0.00 C ATOM 40 CG PHE A 3 5.010 1.222 1.726 1.00 0.00 C ATOM 41 CD1 PHE A 3 4.807 0.223 2.689 1.00 0.00 C ATOM 42 CD2 PHE A 3 4.628 2.545 2.017 1.00 0.00 C ATOM 43 CE1 PHE A 3 4.229 0.528 3.948 1.00 0.00 C ATOM 44 CE2 PHE A 3 4.043 2.869 3.272 1.00 0.00 C ATOM 45 CZ PHE A 3 3.850 1.855 4.239 1.00 0.00 C ATOM 0 H PHE A 3 6.076 0.423 -2.084 1.00 0.00 H new ATOM 0 HA PHE A 3 3.981 -0.343 -0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.341 0.070 0.530 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.166 1.736 0.015 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.095 -0.794 2.469 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.780 3.321 1.281 1.00 0.00 H new ATOM 0 HE1 PHE A 3 4.080 -0.252 4.680 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.747 3.885 3.486 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.414 2.096 5.197 1.00 0.00 H new HETATM 55 N DPN A 4 2.387 1.386 -0.855 1.00 0.00 N HETATM 56 CA DPN A 4 1.290 2.316 -1.205 1.00 0.00 C HETATM 57 C DPN A 4 1.105 3.350 -0.104 1.00 0.00 C HETATM 58 O DPN A 4 1.881 4.288 0.037 1.00 0.00 O HETATM 59 CB DPN A 4 1.448 2.979 -2.588 1.00 0.00 C HETATM 60 CG DPN A 4 1.545 2.003 -3.723 1.00 0.00 C HETATM 61 CD1 DPN A 4 0.380 1.491 -4.334 1.00 0.00 C HETATM 62 CD2 DPN A 4 2.802 1.576 -4.207 1.00 0.00 C HETATM 63 CE1 DPN A 4 0.456 0.573 -5.401 1.00 0.00 C HETATM 64 CE2 DPN A 4 2.888 0.646 -5.281 1.00 0.00 C HETATM 65 CZ DPN A 4 1.719 0.147 -5.869 1.00 0.00 C HETATM 0 HZ DPN A 4 1.784 -0.570 -6.688 1.00 0.00 H new HETATM 0 HE2 DPN A 4 3.863 0.322 -5.646 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -0.456 0.194 -5.863 1.00 0.00 H new HETATM 0 HD2 DPN A 4 3.715 1.963 -3.753 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -0.597 1.812 -3.974 1.00 0.00 H new HETATM 0 HB3 DPN A 4 0.599 3.640 -2.762 1.00 0.00 H new HETATM 0 HB2 DPN A 4 2.342 3.603 -2.581 1.00 0.00 H new HETATM 0 HA DPN A 4 0.385 1.713 -1.284 1.00 0.00 H new ATOM 75 N ASN A 5 0.065 3.169 0.697 1.00 0.00 N ATOM 76 CA ASN A 5 -0.222 4.071 1.802 1.00 0.00 C ATOM 77 C ASN A 5 -0.853 3.272 2.938 1.00 0.00 C ATOM 78 O ASN A 5 -0.862 2.052 2.898 1.00 0.00 O ATOM 79 CB ASN A 5 -1.121 5.231 1.337 1.00 0.00 C ATOM 80 CG ASN A 5 -2.454 4.759 0.788 1.00 0.00 C ATOM 81 OD1 ASN A 5 -3.319 4.313 1.539 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.640 4.851 -0.496 1.00 0.00 N ATOM 0 H ASN A 5 -0.598 2.400 0.601 1.00 0.00 H new ATOM 0 HA ASN A 5 0.701 4.521 2.167 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.297 5.906 2.174 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.600 5.804 0.570 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.523 4.549 -0.906 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.902 5.226 -1.093 1.00 0.00 H new ATOM 89 N GLN A 6 -1.361 3.952 3.952 1.00 0.00 N ATOM 90 CA GLN A 6 -1.923 3.280 5.125 1.00 0.00 C ATOM 91 C GLN A 6 -3.140 2.403 4.847 1.00 0.00 C ATOM 92 O GLN A 6 -3.287 1.339 5.460 1.00 0.00 O ATOM 93 CB GLN A 6 -2.309 4.326 6.178 1.00 0.00 C ATOM 94 CG GLN A 6 -1.099 4.999 6.850 1.00 0.00 C ATOM 95 CD GLN A 6 -1.495 6.047 7.841 1.00 0.00 C ATOM 96 OE1 GLN A 6 -2.617 6.513 7.861 1.00 0.00 O ATOM 97 NE2 GLN A 6 -0.567 6.429 8.667 1.00 0.00 N ATOM 0 H GLN A 6 -1.399 4.971 3.992 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.137 2.611 5.476 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.926 5.092 5.708 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.921 3.850 6.944 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.499 4.240 7.351 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.468 5.450 6.084 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.363 6.013 8.617 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.769 7.145 9.365 1.00 0.00 H new ATOM 106 N TYR A 7 -3.994 2.839 3.947 1.00 0.00 N ATOM 107 CA TYR A 7 -5.240 2.130 3.668 1.00 0.00 C ATOM 108 C TYR A 7 -5.136 1.207 2.463 1.00 0.00 C ATOM 109 O TYR A 7 -5.701 0.118 2.441 1.00 0.00 O ATOM 110 CB TYR A 7 -6.352 3.149 3.423 1.00 0.00 C ATOM 111 CG TYR A 7 -6.545 4.089 4.595 1.00 0.00 C ATOM 112 CD1 TYR A 7 -7.284 3.684 5.722 1.00 0.00 C ATOM 113 CD2 TYR A 7 -5.974 5.379 4.591 1.00 0.00 C ATOM 114 CE1 TYR A 7 -7.464 4.562 6.837 1.00 0.00 C ATOM 115 CE2 TYR A 7 -6.147 6.261 5.703 1.00 0.00 C ATOM 116 CZ TYR A 7 -6.892 5.836 6.816 1.00 0.00 C ATOM 117 OH TYR A 7 -7.053 6.679 7.883 1.00 0.00 O ATOM 0 H TYR A 7 -3.855 3.682 3.391 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.461 1.508 4.536 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.119 3.729 2.530 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.286 2.623 3.226 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.721 2.697 5.745 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.399 5.705 3.737 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.040 4.241 7.692 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.708 7.248 5.688 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.590 7.524 7.705 1.00 0.00 H new ATOM 127 N VAL A 8 -4.396 1.651 1.456 1.00 0.00 N ATOM 128 CA VAL A 8 -4.214 0.892 0.227 1.00 0.00 C ATOM 129 C VAL A 8 -2.782 0.394 0.180 1.00 0.00 C ATOM 130 O VAL A 8 -1.826 1.155 -0.021 1.00 0.00 O ATOM 131 CB VAL A 8 -4.556 1.726 -1.032 1.00 0.00 C ATOM 132 CG1 VAL A 8 -4.393 0.873 -2.298 1.00 0.00 C ATOM 133 CG2 VAL A 8 -5.991 2.246 -0.929 1.00 0.00 C ATOM 0 H VAL A 8 -3.906 2.546 1.468 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.904 0.048 0.227 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.871 2.572 -1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.637 1.473 -3.175 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.363 0.525 -2.372 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.063 0.015 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.230 2.833 -1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.679 1.404 -0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.088 2.873 -0.042 1.00 0.00 H new HETATM 143 N ORN A 9 -2.679 -0.912 0.384 1.00 0.00 N HETATM 144 CA ORN A 9 -1.416 -1.614 0.656 1.00 0.00 C HETATM 145 CB ORN A 9 -1.465 -2.251 2.065 1.00 0.00 C HETATM 146 CG ORN A 9 -1.403 -1.186 3.185 1.00 0.00 C HETATM 147 CD ORN A 9 -1.551 -1.847 4.558 1.00 0.00 C HETATM 148 NE ORN A 9 -1.515 -0.845 5.637 1.00 0.00 N HETATM 149 C ORN A 9 -1.201 -2.696 -0.419 1.00 0.00 C HETATM 150 O ORN A 9 -2.089 -3.522 -0.668 1.00 0.00 O HETATM 0 HG3 ORN A 9 -0.456 -0.649 3.133 1.00 0.00 H new HETATM 0 HG2 ORN A 9 -2.195 -0.451 3.041 1.00 0.00 H new HETATM 0 HE2 ORN A 9 -1.602 -1.140 6.610 1.00 0.00 H new HETATM 0 HE1 ORN A 9 -1.403 0.143 5.412 1.00 0.00 H new HETATM 0 HD3 ORN A 9 -2.491 -2.398 4.600 1.00 0.00 H new HETATM 0 HD2 ORN A 9 -0.750 -2.572 4.704 1.00 0.00 H new HETATM 0 HB3 ORN A 9 -2.381 -2.833 2.168 1.00 0.00 H new HETATM 0 HB2 ORN A 9 -0.632 -2.945 2.178 1.00 0.00 H new HETATM 0 HA ORN A 9 -0.585 -0.909 0.625 1.00 0.00 H new ATOM 162 N LEU A 10 -0.022 -2.685 -1.031 1.00 0.00 N ATOM 163 CA LEU A 10 0.348 -3.564 -2.130 1.00 0.00 C ATOM 164 C LEU A 10 1.715 -4.125 -1.772 1.00 0.00 C ATOM 165 O LEU A 10 2.325 -3.631 -0.832 1.00 0.00 O ATOM 166 CB LEU A 10 0.420 -2.786 -3.461 1.00 0.00 C ATOM 167 CG LEU A 10 -0.837 -2.629 -4.333 1.00 0.00 C ATOM 168 CD1 LEU A 10 -1.440 -3.987 -4.697 1.00 0.00 C ATOM 169 CD2 LEU A 10 -1.903 -1.743 -3.691 1.00 0.00 C ATOM 0 H LEU A 10 0.725 -2.043 -0.766 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.391 -4.354 -2.267 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.781 -1.784 -3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.182 -3.266 -4.075 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.503 -2.131 -5.243 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.327 -3.838 -5.313 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.707 -4.574 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.716 -4.518 -3.786 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.765 -1.671 -4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.212 -2.177 -2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.494 -0.748 -3.519 1.00 0.00 H new TER 181 LEU A 10