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= 1.2 K(o=1.2,f=-8!) 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 1.903 -5.114 -2.185 1.00 0.00 N HETATM 2 CA DPN A 1 3.272 -5.630 -1.949 1.00 0.00 C HETATM 3 C DPN A 1 4.237 -5.079 -3.006 1.00 0.00 C HETATM 4 O DPN A 1 4.868 -5.857 -3.712 1.00 0.00 O HETATM 5 CB DPN A 1 3.761 -5.565 -0.468 1.00 0.00 C HETATM 6 CG DPN A 1 4.890 -4.586 -0.200 1.00 0.00 C HETATM 7 CD1 DPN A 1 6.184 -4.808 -0.719 1.00 0.00 C HETATM 8 CD2 DPN A 1 4.665 -3.448 0.601 1.00 0.00 C HETATM 9 CE1 DPN A 1 7.238 -3.895 -0.454 1.00 0.00 C HETATM 10 CE2 DPN A 1 5.716 -2.534 0.880 1.00 0.00 C HETATM 11 CZ DPN A 1 6.999 -2.756 0.345 1.00 0.00 C HETATM 0 HZ DPN A 1 7.805 -2.051 0.547 1.00 0.00 H new HETATM 0 HE2 DPN A 1 5.529 -1.662 1.507 1.00 0.00 H new HETATM 0 HE1 DPN A 1 8.231 -4.073 -0.867 1.00 0.00 H new HETATM 0 HD2 DPN A 1 3.672 -3.267 1.012 1.00 0.00 H new HETATM 0 HD1 DPN A 1 6.376 -5.690 -1.330 1.00 0.00 H new HETATM 0 HB3 DPN A 1 2.914 -5.300 0.166 1.00 0.00 H new HETATM 0 HB2 DPN A 1 4.086 -6.561 -0.166 1.00 0.00 H new HETATM 0 HA DPN A 1 3.245 -6.710 -2.094 1.00 0.00 H new HETATM 21 C BE2 A 2 5.068 -0.951 -2.411 1.00 0.00 C HETATM 22 O1 BE2 A 2 4.313 -1.506 -1.639 1.00 0.00 O HETATM 23 C1 BE2 A 2 5.437 -1.566 -3.761 1.00 0.00 C HETATM 24 C2 BE2 A 2 5.060 -2.911 -4.066 1.00 0.00 C HETATM 25 C3 BE2 A 2 5.414 -3.457 -5.321 1.00 0.00 C HETATM 26 N2 BE2 A 2 4.317 -3.695 -3.114 1.00 0.00 N HETATM 27 C4 BE2 A 2 6.131 -2.704 -6.256 1.00 0.00 C HETATM 28 C5 BE2 A 2 6.509 -1.396 -5.962 1.00 0.00 C HETATM 29 C6 BE2 A 2 6.170 -0.823 -4.732 1.00 0.00 C HETATM 0 HN21 BE2 A 2 4.056 -3.292 -2.214 1.00 0.00 H new HETATM 0 H6 BE2 A 2 6.469 0.202 -4.514 1.00 0.00 H new HETATM 0 H5 BE2 A 2 7.072 -0.816 -6.694 1.00 0.00 H new HETATM 0 H4 BE2 A 2 6.395 -3.142 -7.218 1.00 0.00 H new HETATM 0 H3 BE2 A 2 5.124 -4.479 -5.563 1.00 0.00 H new ATOM 35 N PHE A 3 5.614 0.285 -2.112 1.00 0.00 N ATOM 36 CA PHE A 3 5.421 0.924 -0.835 1.00 0.00 C ATOM 37 C PHE A 3 4.181 1.793 -0.910 1.00 0.00 C ATOM 38 O PHE A 3 4.233 2.937 -1.358 1.00 0.00 O ATOM 39 CB PHE A 3 6.650 1.751 -0.448 1.00 0.00 C ATOM 40 CG PHE A 3 6.537 2.404 0.908 1.00 0.00 C ATOM 41 CD1 PHE A 3 6.138 3.751 1.021 1.00 0.00 C ATOM 42 CD2 PHE A 3 6.828 1.679 2.079 1.00 0.00 C ATOM 43 CE1 PHE A 3 6.024 4.371 2.289 1.00 0.00 C ATOM 44 CE2 PHE A 3 6.715 2.287 3.356 1.00 0.00 C ATOM 45 CZ PHE A 3 6.314 3.638 3.459 1.00 0.00 C ATOM 0 H PHE A 3 6.183 0.823 -2.765 1.00 0.00 H new ATOM 0 HA PHE A 3 5.287 0.167 -0.063 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.529 1.107 -0.460 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.810 2.522 -1.201 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.916 4.318 0.129 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.141 0.648 2.005 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.715 5.404 2.360 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.935 1.718 4.247 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.230 4.107 4.428 1.00 0.00 H new HETATM 55 N DPN A 4 3.088 1.178 -0.463 1.00 0.00 N HETATM 56 CA DPN A 4 1.717 1.722 -0.453 1.00 0.00 C HETATM 57 C DPN A 4 1.512 2.565 0.804 1.00 0.00 C HETATM 58 O DPN A 4 2.466 3.036 1.411 1.00 0.00 O HETATM 59 CB DPN A 4 1.321 2.482 -1.739 1.00 0.00 C HETATM 60 CG DPN A 4 1.363 1.628 -2.986 1.00 0.00 C HETATM 61 CD1 DPN A 4 0.223 0.907 -3.389 1.00 0.00 C HETATM 62 CD2 DPN A 4 2.532 1.545 -3.771 1.00 0.00 C HETATM 63 CE1 DPN A 4 0.246 0.111 -4.565 1.00 0.00 C HETATM 64 CE2 DPN A 4 2.570 0.741 -4.937 1.00 0.00 C HETATM 65 CZ DPN A 4 1.426 0.025 -5.332 1.00 0.00 C HETATM 0 HZ DPN A 4 1.451 -0.595 -6.228 1.00 0.00 H new HETATM 0 HE2 DPN A 4 3.484 0.678 -5.527 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -0.647 -0.432 -4.874 1.00 0.00 H new HETATM 0 HD2 DPN A 4 3.418 2.107 -3.477 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -0.687 0.960 -2.792 1.00 0.00 H new HETATM 0 HB3 DPN A 4 0.315 2.884 -1.618 1.00 0.00 H new HETATM 0 HB2 DPN A 4 1.990 3.332 -1.869 1.00 0.00 H new HETATM 0 HA DPN A 4 1.037 0.870 -0.433 1.00 0.00 H new ATOM 75 N ASN A 5 0.263 2.740 1.195 1.00 0.00 N ATOM 76 CA ASN A 5 -0.079 3.534 2.369 1.00 0.00 C ATOM 77 C ASN A 5 -1.039 2.732 3.250 1.00 0.00 C ATOM 78 O ASN A 5 -1.262 1.551 3.010 1.00 0.00 O ATOM 79 CB ASN A 5 -0.674 4.885 1.938 1.00 0.00 C ATOM 80 CG ASN A 5 -1.951 4.735 1.143 1.00 0.00 C ATOM 81 OD1 ASN A 5 -2.995 4.434 1.698 1.00 0.00 O ATOM 82 ND2 ASN A 5 -1.880 4.947 -0.144 1.00 0.00 N ATOM 0 H ASN A 5 -0.542 2.340 0.713 1.00 0.00 H new ATOM 0 HA ASN A 5 0.815 3.752 2.953 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.871 5.489 2.824 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.060 5.426 1.340 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.716 4.863 -0.722 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.988 5.197 -0.571 1.00 0.00 H new ATOM 89 N GLN A 6 -1.588 3.372 4.272 1.00 0.00 N ATOM 90 CA GLN A 6 -2.445 2.703 5.255 1.00 0.00 C ATOM 91 C GLN A 6 -3.743 2.132 4.693 1.00 0.00 C ATOM 92 O GLN A 6 -4.238 1.121 5.176 1.00 0.00 O ATOM 93 CB GLN A 6 -2.803 3.701 6.360 1.00 0.00 C ATOM 94 CG GLN A 6 -1.600 4.190 7.174 1.00 0.00 C ATOM 95 CD GLN A 6 -1.954 5.277 8.136 1.00 0.00 C ATOM 96 OE1 GLN A 6 -2.994 5.904 8.045 1.00 0.00 O ATOM 97 NE2 GLN A 6 -1.079 5.518 9.059 1.00 0.00 N ATOM 0 H GLN A 6 -1.456 4.368 4.448 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.867 1.855 5.622 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.299 4.562 5.911 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.521 3.237 7.036 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.173 3.350 7.723 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.829 4.551 6.493 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.219 4.971 9.102 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.249 6.255 9.743 1.00 0.00 H new ATOM 106 N TYR A 7 -4.290 2.786 3.684 1.00 0.00 N ATOM 107 CA TYR A 7 -5.582 2.396 3.119 1.00 0.00 C ATOM 108 C TYR A 7 -5.424 1.622 1.818 1.00 0.00 C ATOM 109 O TYR A 7 -6.160 0.678 1.552 1.00 0.00 O ATOM 110 CB TYR A 7 -6.429 3.649 2.882 1.00 0.00 C ATOM 111 CG TYR A 7 -6.633 4.458 4.148 1.00 0.00 C ATOM 112 CD1 TYR A 7 -5.771 5.529 4.472 1.00 0.00 C ATOM 113 CD2 TYR A 7 -7.681 4.147 5.039 1.00 0.00 C ATOM 114 CE1 TYR A 7 -5.947 6.269 5.673 1.00 0.00 C ATOM 115 CE2 TYR A 7 -7.861 4.890 6.238 1.00 0.00 C ATOM 116 CZ TYR A 7 -6.990 5.936 6.544 1.00 0.00 C ATOM 117 OH TYR A 7 -7.159 6.640 7.709 1.00 0.00 O ATOM 0 H TYR A 7 -3.862 3.594 3.233 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.078 1.737 3.832 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.947 4.273 2.129 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.399 3.357 2.480 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.968 5.789 3.799 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.355 3.335 4.808 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -5.279 7.084 5.912 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.670 4.645 6.910 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.929 6.282 8.199 1.00 0.00 H new ATOM 127 N VAL A 8 -4.450 2.015 1.009 1.00 0.00 N ATOM 128 CA VAL A 8 -4.171 1.329 -0.251 1.00 0.00 C ATOM 129 C VAL A 8 -2.809 0.689 -0.146 1.00 0.00 C ATOM 130 O VAL A 8 -1.770 1.359 -0.229 1.00 0.00 O ATOM 131 CB VAL A 8 -4.253 2.283 -1.465 1.00 0.00 C ATOM 132 CG1 VAL A 8 -3.960 1.525 -2.777 1.00 0.00 C ATOM 133 CG2 VAL A 8 -5.647 2.890 -1.532 1.00 0.00 C ATOM 0 H VAL A 8 -3.837 2.807 1.201 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.931 0.566 -0.420 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.507 3.069 -1.344 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.023 2.216 -3.618 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.959 1.096 -2.734 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.691 0.727 -2.907 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.710 3.564 -2.387 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.385 2.095 -1.641 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.846 3.446 -0.616 1.00 0.00 H new HETATM 143 N ORN A 9 -2.843 -0.624 0.049 1.00 0.00 N HETATM 144 CA ORN A 9 -1.710 -1.390 0.570 1.00 0.00 C HETATM 145 CB ORN A 9 -1.960 -1.715 2.064 1.00 0.00 C HETATM 146 CG ORN A 9 -0.684 -2.298 2.726 1.00 0.00 C HETATM 147 CD ORN A 9 -1.024 -3.020 4.043 1.00 0.00 C HETATM 148 NE ORN A 9 -1.692 -4.321 3.789 1.00 0.00 N HETATM 149 C ORN A 9 -1.512 -2.665 -0.275 1.00 0.00 C HETATM 150 O ORN A 9 -2.245 -3.654 -0.112 1.00 0.00 O HETATM 0 HG3 ORN A 9 -0.200 -2.994 2.040 1.00 0.00 H new HETATM 0 HG2 ORN A 9 0.028 -1.496 2.921 1.00 0.00 H new HETATM 0 HE2 ORN A 9 -1.976 -4.910 4.572 1.00 0.00 H new HETATM 0 HE1 ORN A 9 -1.867 -4.626 2.832 1.00 0.00 H new HETATM 0 HD3 ORN A 9 -0.112 -3.183 4.617 1.00 0.00 H new HETATM 0 HD2 ORN A 9 -1.673 -2.388 4.649 1.00 0.00 H new HETATM 0 HB3 ORN A 9 -2.267 -0.811 2.590 1.00 0.00 H new HETATM 0 HB2 ORN A 9 -2.779 -2.429 2.153 1.00 0.00 H new HETATM 0 HA ORN A 9 -0.792 -0.806 0.501 1.00 0.00 H new ATOM 162 N LEU A 10 -0.468 -2.652 -1.101 1.00 0.00 N ATOM 163 CA LEU A 10 -0.089 -3.750 -1.971 1.00 0.00 C ATOM 164 C LEU A 10 1.369 -4.026 -1.635 1.00 0.00 C ATOM 165 O LEU A 10 1.965 -3.246 -0.907 1.00 0.00 O ATOM 166 CB LEU A 10 -0.250 -3.374 -3.458 1.00 0.00 C ATOM 167 CG LEU A 10 -1.648 -3.403 -4.119 1.00 0.00 C ATOM 168 CD1 LEU A 10 -2.271 -4.799 -4.018 1.00 0.00 C ATOM 169 CD2 LEU A 10 -2.626 -2.367 -3.548 1.00 0.00 C ATOM 0 H LEU A 10 0.154 -1.848 -1.182 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.722 -4.624 -1.817 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.145 -2.366 -3.581 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.393 -4.041 -4.032 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.479 -3.141 -5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.254 -4.794 -4.490 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.630 -5.521 -4.523 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.374 -5.077 -2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.584 -2.449 -4.062 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.769 -2.550 -2.483 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.221 -1.366 -3.693 1.00 0.00 H new TER 181 LEU A 10