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= 0.722 K(o=0.72,f=-7.7!) 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 1.937 -5.082 -1.973 1.00 0.00 N HETATM 2 CA DPN A 1 3.223 -5.814 -1.804 1.00 0.00 C HETATM 3 C DPN A 1 4.203 -5.331 -2.878 1.00 0.00 C HETATM 4 O DPN A 1 4.829 -6.143 -3.548 1.00 0.00 O HETATM 5 CB DPN A 1 3.843 -5.792 -0.369 1.00 0.00 C HETATM 6 CG DPN A 1 5.107 -4.952 -0.243 1.00 0.00 C HETATM 7 CD1 DPN A 1 5.076 -3.679 0.367 1.00 0.00 C HETATM 8 CD2 DPN A 1 6.343 -5.447 -0.721 1.00 0.00 C HETATM 9 CE1 DPN A 1 6.256 -2.904 0.480 1.00 0.00 C HETATM 10 CE2 DPN A 1 7.520 -4.673 -0.609 1.00 0.00 C HETATM 11 CZ DPN A 1 7.473 -3.401 -0.013 1.00 0.00 C HETATM 0 HZ DPN A 1 8.380 -2.801 0.066 1.00 0.00 H new HETATM 0 HE2 DPN A 1 8.466 -5.063 -0.985 1.00 0.00 H new HETATM 0 HE1 DPN A 1 6.219 -1.921 0.950 1.00 0.00 H new HETATM 0 HD2 DPN A 1 6.388 -6.435 -1.180 1.00 0.00 H new HETATM 0 HD1 DPN A 1 4.135 -3.289 0.755 1.00 0.00 H new HETATM 0 HB3 DPN A 1 3.098 -5.412 0.330 1.00 0.00 H new HETATM 0 HB2 DPN A 1 4.070 -6.815 -0.069 1.00 0.00 H new HETATM 0 HA DPN A 1 3.000 -6.873 -1.937 1.00 0.00 H new HETATM 21 C BE2 A 2 4.781 -1.198 -2.403 1.00 0.00 C HETATM 22 O1 BE2 A 2 3.815 -1.675 -1.831 1.00 0.00 O HETATM 23 C1 BE2 A 2 5.352 -1.821 -3.657 1.00 0.00 C HETATM 24 C2 BE2 A 2 5.090 -3.190 -3.943 1.00 0.00 C HETATM 25 C3 BE2 A 2 5.628 -3.764 -5.122 1.00 0.00 C HETATM 26 N2 BE2 A 2 4.295 -3.963 -3.029 1.00 0.00 N HETATM 27 C4 BE2 A 2 6.413 -2.995 -5.995 1.00 0.00 C HETATM 28 C5 BE2 A 2 6.677 -1.652 -5.704 1.00 0.00 C HETATM 29 C6 BE2 A 2 6.154 -1.064 -4.546 1.00 0.00 C HETATM 0 HN21 BE2 A 2 3.924 -3.530 -2.184 1.00 0.00 H new HETATM 0 H6 BE2 A 2 6.365 -0.017 -4.327 1.00 0.00 H new HETATM 0 H5 BE2 A 2 7.293 -1.061 -6.382 1.00 0.00 H new HETATM 0 H4 BE2 A 2 6.818 -3.445 -6.902 1.00 0.00 H new HETATM 0 H3 BE2 A 2 5.431 -4.811 -5.352 1.00 0.00 H new ATOM 35 N PHE A 3 5.392 -0.051 -1.939 1.00 0.00 N ATOM 36 CA PHE A 3 4.976 0.579 -0.711 1.00 0.00 C ATOM 37 C PHE A 3 3.917 1.622 -0.994 1.00 0.00 C ATOM 38 O PHE A 3 4.225 2.739 -1.396 1.00 0.00 O ATOM 39 CB PHE A 3 6.153 1.192 0.041 1.00 0.00 C ATOM 40 CG PHE A 3 5.774 1.742 1.394 1.00 0.00 C ATOM 41 CD1 PHE A 3 5.571 3.123 1.572 1.00 0.00 C ATOM 42 CD2 PHE A 3 5.603 0.877 2.493 1.00 0.00 C ATOM 43 CE1 PHE A 3 5.200 3.646 2.837 1.00 0.00 C ATOM 44 CE2 PHE A 3 5.230 1.388 3.765 1.00 0.00 C ATOM 45 CZ PHE A 3 5.024 2.774 3.935 1.00 0.00 C ATOM 0 H PHE A 3 6.160 0.420 -2.417 1.00 0.00 H new ATOM 0 HA PHE A 3 4.551 -0.192 -0.068 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.928 0.436 0.168 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.583 1.992 -0.561 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.699 3.793 0.735 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.757 -0.185 2.367 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.052 4.709 2.961 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.104 0.716 4.601 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.734 3.166 4.899 1.00 0.00 H new HETATM 55 N DPN A 4 2.678 1.181 -0.771 1.00 0.00 N HETATM 56 CA DPN A 4 1.423 1.932 -0.983 1.00 0.00 C HETATM 57 C DPN A 4 1.166 2.766 0.271 1.00 0.00 C HETATM 58 O DPN A 4 2.092 3.075 1.012 1.00 0.00 O HETATM 59 CB DPN A 4 1.390 2.781 -2.276 1.00 0.00 C HETATM 60 CG DPN A 4 1.597 1.976 -3.538 1.00 0.00 C HETATM 61 CD1 DPN A 4 0.516 1.296 -4.131 1.00 0.00 C HETATM 62 CD2 DPN A 4 2.861 1.900 -4.150 1.00 0.00 C HETATM 63 CE1 DPN A 4 0.699 0.539 -5.326 1.00 0.00 C HETATM 64 CE2 DPN A 4 3.056 1.137 -5.333 1.00 0.00 C HETATM 65 CZ DPN A 4 1.972 0.458 -5.917 1.00 0.00 C HETATM 0 HZ DPN A 4 2.118 -0.129 -6.824 1.00 0.00 H new HETATM 0 HE2 DPN A 4 4.045 1.078 -5.787 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -0.147 0.024 -5.780 1.00 0.00 H new HETATM 0 HD2 DPN A 4 3.703 2.434 -3.711 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -0.471 1.349 -3.672 1.00 0.00 H new HETATM 0 HB3 DPN A 4 0.431 3.296 -2.337 1.00 0.00 H new HETATM 0 HB2 DPN A 4 2.161 3.549 -2.215 1.00 0.00 H new HETATM 0 HA DPN A 4 0.617 1.215 -1.140 1.00 0.00 H new ATOM 75 N ASN A 5 -0.082 3.120 0.520 1.00 0.00 N ATOM 76 CA ASN A 5 -0.418 3.912 1.701 1.00 0.00 C ATOM 77 C ASN A 5 -1.091 3.010 2.741 1.00 0.00 C ATOM 78 O ASN A 5 -1.181 1.804 2.556 1.00 0.00 O ATOM 79 CB ASN A 5 -1.282 5.130 1.330 1.00 0.00 C ATOM 80 CG ASN A 5 -2.627 4.749 0.776 1.00 0.00 C ATOM 81 OD1 ASN A 5 -3.516 4.351 1.513 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.796 4.877 -0.513 1.00 0.00 N ATOM 0 H ASN A 5 -0.877 2.877 -0.071 1.00 0.00 H new ATOM 0 HA ASN A 5 0.495 4.314 2.140 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.422 5.752 2.214 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.751 5.735 0.595 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.694 4.641 -0.936 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.030 5.213 -1.097 1.00 0.00 H new ATOM 89 N GLN A 6 -1.538 3.600 3.838 1.00 0.00 N ATOM 90 CA GLN A 6 -2.109 2.845 4.953 1.00 0.00 C ATOM 91 C GLN A 6 -3.391 2.092 4.625 1.00 0.00 C ATOM 92 O GLN A 6 -3.625 1.009 5.159 1.00 0.00 O ATOM 93 CB GLN A 6 -2.386 3.819 6.099 1.00 0.00 C ATOM 94 CG GLN A 6 -1.112 4.369 6.754 1.00 0.00 C ATOM 95 CD GLN A 6 -1.392 5.405 7.790 1.00 0.00 C ATOM 96 OE1 GLN A 6 -2.472 5.950 7.874 1.00 0.00 O ATOM 97 NE2 GLN A 6 -0.410 5.693 8.581 1.00 0.00 N ATOM 0 H GLN A 6 -1.518 4.609 3.985 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.376 2.083 5.217 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.980 4.652 5.722 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.987 3.315 6.857 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.560 3.547 7.210 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.469 4.797 5.984 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.484 5.213 8.480 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.530 6.400 9.306 1.00 0.00 H new ATOM 106 N TYR A 7 -4.212 2.666 3.766 1.00 0.00 N ATOM 107 CA TYR A 7 -5.521 2.093 3.440 1.00 0.00 C ATOM 108 C TYR A 7 -5.477 1.289 2.148 1.00 0.00 C ATOM 109 O TYR A 7 -6.087 0.233 2.040 1.00 0.00 O ATOM 110 CB TYR A 7 -6.539 3.220 3.318 1.00 0.00 C ATOM 111 CG TYR A 7 -6.527 4.145 4.524 1.00 0.00 C ATOM 112 CD1 TYR A 7 -7.240 3.819 5.698 1.00 0.00 C ATOM 113 CD2 TYR A 7 -5.785 5.353 4.504 1.00 0.00 C ATOM 114 CE1 TYR A 7 -7.216 4.677 6.828 1.00 0.00 C ATOM 115 CE2 TYR A 7 -5.766 6.211 5.639 1.00 0.00 C ATOM 116 CZ TYR A 7 -6.480 5.863 6.782 1.00 0.00 C ATOM 117 OH TYR A 7 -6.464 6.702 7.866 1.00 0.00 O ATOM 0 H TYR A 7 -4.001 3.534 3.274 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.809 1.411 4.240 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.331 3.798 2.418 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.536 2.795 3.200 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.812 2.904 5.737 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.229 5.625 3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.765 4.414 7.720 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.199 7.130 5.614 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.903 7.481 7.668 1.00 0.00 H new ATOM 127 N VAL A 8 -4.739 1.790 1.169 1.00 0.00 N ATOM 128 CA VAL A 8 -4.569 1.108 -0.115 1.00 0.00 C ATOM 129 C VAL A 8 -3.128 0.648 -0.193 1.00 0.00 C ATOM 130 O VAL A 8 -2.207 1.423 -0.505 1.00 0.00 O ATOM 131 CB VAL A 8 -4.960 2.010 -1.309 1.00 0.00 C ATOM 132 CG1 VAL A 8 -4.766 1.263 -2.649 1.00 0.00 C ATOM 133 CG2 VAL A 8 -6.418 2.439 -1.161 1.00 0.00 C ATOM 0 H VAL A 8 -4.241 2.677 1.237 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.239 0.250 -0.177 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.315 2.889 -1.312 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.047 1.917 -3.474 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.721 0.973 -2.756 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.393 0.372 -2.663 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.697 3.075 -2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.057 1.556 -1.146 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.542 2.992 -0.230 1.00 0.00 H new HETATM 143 N ORN A 9 -2.965 -0.629 0.123 1.00 0.00 N HETATM 144 CA ORN A 9 -1.713 -1.181 0.633 1.00 0.00 C HETATM 145 CB ORN A 9 -1.874 -1.474 2.145 1.00 0.00 C HETATM 146 CG ORN A 9 -0.513 -1.771 2.814 1.00 0.00 C HETATM 147 CD ORN A 9 -0.681 -1.984 4.335 1.00 0.00 C HETATM 148 NE ORN A 9 -1.368 -3.262 4.638 1.00 0.00 N HETATM 149 C ORN A 9 -1.353 -2.445 -0.162 1.00 0.00 C HETATM 150 O ORN A 9 -2.148 -3.387 -0.222 1.00 0.00 O HETATM 0 HG3 ORN A 9 -0.069 -2.660 2.365 1.00 0.00 H new HETATM 0 HG2 ORN A 9 0.174 -0.945 2.632 1.00 0.00 H new HETATM 0 HE2 ORN A 9 -1.544 -3.529 5.606 1.00 0.00 H new HETATM 0 HE1 ORN A 9 -1.664 -3.874 3.878 1.00 0.00 H new HETATM 0 HD3 ORN A 9 0.298 -1.975 4.814 1.00 0.00 H new HETATM 0 HD2 ORN A 9 -1.250 -1.156 4.758 1.00 0.00 H new HETATM 0 HB3 ORN A 9 -2.342 -0.620 2.634 1.00 0.00 H new HETATM 0 HB2 ORN A 9 -2.541 -2.325 2.282 1.00 0.00 H new HETATM 0 HA ORN A 9 -0.897 -0.469 0.510 1.00 0.00 H new ATOM 162 N LEU A 10 -0.198 -2.408 -0.825 1.00 0.00 N ATOM 163 CA LEU A 10 0.210 -3.400 -1.812 1.00 0.00 C ATOM 164 C LEU A 10 1.534 -3.976 -1.343 1.00 0.00 C ATOM 165 O LEU A 10 2.137 -3.409 -0.452 1.00 0.00 O ATOM 166 CB LEU A 10 0.386 -2.757 -3.200 1.00 0.00 C ATOM 167 CG LEU A 10 -0.838 -2.577 -4.128 1.00 0.00 C ATOM 168 CD1 LEU A 10 -1.440 -3.934 -4.495 1.00 0.00 C ATOM 169 CD2 LEU A 10 -1.920 -1.673 -3.526 1.00 0.00 C ATOM 0 H LEU A 10 0.493 -1.671 -0.686 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.551 -4.175 -1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.825 -1.771 -3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.120 -3.353 -3.743 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.470 -2.082 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.300 -3.786 -5.148 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.692 -4.536 -5.011 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.758 -4.448 -3.588 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.752 -1.586 -4.225 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.276 -2.105 -2.590 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.503 -0.684 -3.334 1.00 0.00 H new TER 181 LEU A 10