USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 58 hydrogens (17 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 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGU HN2 : A 7 CGU N : A 6 SER C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 SER C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 180:sc= -0.033 USER MOD Single : A 3 CGUOE22 : rot 165:sc= 0 USER MOD Single : A 4 CGUOE12 : rot 33:sc= 0.101 USER MOD Single : A 4 CGUOE22 : rot 137:sc= 0.673 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -87:sc= 0.852 USER MOD Single : A 7 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 7 CGUOE22 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.507 -4.493 -5.915 1.00 0.00 N ATOM 2 CA GLY A 1 22.767 -4.625 -6.703 1.00 0.00 C ATOM 3 C GLY A 1 23.879 -5.155 -5.804 1.00 0.00 C ATOM 4 O GLY A 1 24.519 -4.396 -5.078 1.00 0.00 O ATOM 0 H1 GLY A 1 20.750 -4.132 -6.529 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.234 -5.423 -5.539 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.658 -3.832 -5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.613 -5.301 -7.544 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.051 -3.658 -7.118 1.00 0.00 H new ATOM 10 N GLU A 2 24.102 -6.464 -5.860 1.00 0.00 N ATOM 11 CA GLU A 2 25.142 -7.089 -5.049 1.00 0.00 C ATOM 12 C GLU A 2 26.517 -6.854 -5.663 1.00 0.00 C ATOM 13 O GLU A 2 26.666 -6.827 -6.884 1.00 0.00 O ATOM 14 CB GLU A 2 24.876 -8.592 -4.934 1.00 0.00 C ATOM 15 CG GLU A 2 24.902 -9.230 -6.326 1.00 0.00 C ATOM 16 CD GLU A 2 24.545 -10.709 -6.228 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.642 -11.044 -5.429 1.00 0.00 O ATOM 18 OE2 GLU A 2 25.172 -11.514 -6.953 1.00 0.00 O ATOM 0 H GLU A 2 23.581 -7.109 -6.454 1.00 0.00 H new ATOM 0 HA GLU A 2 25.124 -6.640 -4.056 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.629 -9.056 -4.297 1.00 0.00 H new ATOM 0 HB3 GLU A 2 23.909 -8.765 -4.463 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.197 -8.720 -6.982 1.00 0.00 H new ATOM 0 HG3 GLU A 2 25.891 -9.115 -6.770 1.00 0.00 H new HETATM 25 N CGU A 3 27.522 -6.685 -4.809 1.00 0.00 N HETATM 26 CA CGU A 3 28.881 -6.455 -5.280 1.00 0.00 C HETATM 27 C CGU A 3 29.891 -6.774 -4.181 1.00 0.00 C HETATM 28 O CGU A 3 30.576 -7.796 -4.231 1.00 0.00 O HETATM 29 CB CGU A 3 29.044 -4.996 -5.716 1.00 0.00 C HETATM 30 CG CGU A 3 30.342 -4.844 -6.510 1.00 0.00 C HETATM 31 CD1 CGU A 3 30.181 -5.500 -7.878 1.00 0.00 C HETATM 32 CD2 CGU A 3 30.685 -3.364 -6.644 1.00 0.00 C HETATM 33 OE11 CGU A 3 31.145 -6.156 -8.332 1.00 0.00 O HETATM 34 OE12 CGU A 3 29.092 -5.349 -8.478 1.00 0.00 O HETATM 35 OE21 CGU A 3 31.881 -3.023 -6.497 1.00 0.00 O HETATM 36 OE22 CGU A 3 29.756 -2.565 -6.897 1.00 0.00 O HETATM 0 HE22 CGU A 3 30.056 -1.648 -6.723 1.00 0.00 H new HETATM 0 HE12 CGU A 3 29.125 -5.818 -9.338 1.00 0.00 H new HETATM 0 HG CGU A 3 31.161 -5.339 -5.988 1.00 0.00 H new HETATM 0 HB3 CGU A 3 28.194 -4.690 -6.326 1.00 0.00 H new HETATM 0 HB2 CGU A 3 29.061 -4.344 -4.843 1.00 0.00 H new HETATM 0 HA CGU A 3 29.066 -7.111 -6.130 1.00 0.00 H new HETATM 0 H CGU A 3 27.361 -7.015 -3.857 1.00 0.00 H new HETATM 42 N CGU A 4 29.975 -5.894 -3.189 1.00 0.00 N HETATM 43 CA CGU A 4 30.905 -6.094 -2.082 1.00 0.00 C HETATM 44 C CGU A 4 30.387 -7.174 -1.137 1.00 0.00 C HETATM 45 O CGU A 4 31.127 -7.680 -0.293 1.00 0.00 O HETATM 46 CB CGU A 4 31.087 -4.785 -1.311 1.00 0.00 C HETATM 47 CG CGU A 4 31.775 -3.755 -2.210 1.00 0.00 C HETATM 48 CD1 CGU A 4 31.693 -2.379 -1.559 1.00 0.00 C HETATM 49 CD2 CGU A 4 33.225 -4.171 -2.441 1.00 0.00 C HETATM 50 OE11 CGU A 4 31.227 -1.434 -2.239 1.00 0.00 O HETATM 51 OE12 CGU A 4 32.094 -2.260 -0.380 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.609 -4.330 -3.621 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.956 -4.334 -1.438 1.00 0.00 O HETATM 0 HE22 CGU A 4 34.493 -5.146 -1.553 1.00 0.00 H new HETATM 0 HE12 CGU A 4 32.837 -2.879 -0.223 1.00 0.00 H new HETATM 0 HG CGU A 4 31.274 -3.707 -3.177 1.00 0.00 H new HETATM 0 HB3 CGU A 4 30.119 -4.407 -0.981 1.00 0.00 H new HETATM 0 HB2 CGU A 4 31.684 -4.958 -0.415 1.00 0.00 H new HETATM 0 HA CGU A 4 31.864 -6.412 -2.490 1.00 0.00 H new ATOM 59 N TYR A 5 29.113 -7.520 -1.284 1.00 0.00 N ATOM 60 CA TYR A 5 28.506 -8.540 -0.437 1.00 0.00 C ATOM 61 C TYR A 5 29.192 -9.886 -0.648 1.00 0.00 C ATOM 62 O TYR A 5 29.188 -10.741 0.237 1.00 0.00 O ATOM 63 CB TYR A 5 27.016 -8.670 -0.760 1.00 0.00 C ATOM 64 CG TYR A 5 26.354 -9.558 0.266 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.870 -9.007 1.459 1.00 0.00 C ATOM 66 CD2 TYR A 5 26.222 -10.933 0.027 1.00 0.00 C ATOM 67 CE1 TYR A 5 25.255 -9.827 2.412 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.607 -11.753 0.981 1.00 0.00 C ATOM 69 CZ TYR A 5 25.123 -11.200 2.173 1.00 0.00 C ATOM 70 OH TYR A 5 24.516 -12.009 3.112 1.00 0.00 O ATOM 0 H TYR A 5 28.484 -7.113 -1.976 1.00 0.00 H new ATOM 0 HA TYR A 5 28.627 -8.240 0.604 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.546 -7.686 -0.762 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.884 -9.088 -1.758 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.971 -7.948 1.644 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.594 -11.360 -0.893 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.882 -9.401 3.332 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.506 -12.812 0.797 1.00 0.00 H new ATOM 0 HH TYR A 5 24.505 -12.934 2.789 1.00 0.00 H new ATOM 80 N SER A 6 29.777 -10.067 -1.828 1.00 0.00 N ATOM 81 CA SER A 6 30.462 -11.314 -2.147 1.00 0.00 C ATOM 82 C SER A 6 31.605 -11.563 -1.169 1.00 0.00 C ATOM 83 O SER A 6 31.889 -12.705 -0.807 1.00 0.00 O ATOM 84 CB SER A 6 31.014 -11.260 -3.573 1.00 0.00 C ATOM 85 OG SER A 6 31.988 -10.228 -3.656 1.00 0.00 O ATOM 0 H SER A 6 29.791 -9.371 -2.574 1.00 0.00 H new ATOM 0 HA SER A 6 29.743 -12.130 -2.066 1.00 0.00 H new ATOM 0 HB2 SER A 6 31.458 -12.219 -3.841 1.00 0.00 H new ATOM 0 HB3 SER A 6 30.207 -11.073 -4.282 1.00 0.00 H new ATOM 0 HG SER A 6 31.548 -9.379 -3.869 1.00 0.00 H new HETATM 91 N CGU A 7 32.257 -10.486 -0.743 1.00 0.00 N HETATM 92 CA CGU A 7 33.367 -10.600 0.196 1.00 0.00 C HETATM 93 C CGU A 7 32.850 -10.880 1.604 1.00 0.00 C HETATM 94 O CGU A 7 33.523 -11.530 2.404 1.00 0.00 O HETATM 95 CB CGU A 7 34.184 -9.306 0.198 1.00 0.00 C HETATM 96 CG CGU A 7 34.511 -8.906 -1.242 1.00 0.00 C HETATM 97 CD1 CGU A 7 35.299 -7.600 -1.241 1.00 0.00 C HETATM 98 CD2 CGU A 7 35.300 -10.026 -1.913 1.00 0.00 C HETATM 99 OE11 CGU A 7 35.219 -6.866 -2.251 1.00 0.00 O HETATM 100 OE12 CGU A 7 35.985 -7.329 -0.230 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.919 -10.422 -3.038 1.00 0.00 O HETATM 102 OE22 CGU A 7 36.288 -10.496 -1.305 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.697 -11.205 -1.844 1.00 0.00 H new HETATM 0 HE12 CGU A 7 36.614 -6.609 -0.445 1.00 0.00 H new HETATM 0 HG CGU A 7 33.591 -8.750 -1.805 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.624 -8.511 0.689 1.00 0.00 H new HETATM 0 HB2 CGU A 7 35.104 -9.445 0.766 1.00 0.00 H new HETATM 0 HA CGU A 7 34.001 -11.429 -0.118 1.00 0.00 H new ATOM 108 N ALA A 8 31.651 -10.387 1.898 1.00 0.00 N ATOM 109 CA ALA A 8 31.052 -10.591 3.213 1.00 0.00 C ATOM 110 C ALA A 8 30.787 -12.072 3.454 1.00 0.00 C ATOM 111 O ALA A 8 30.956 -12.570 4.568 1.00 0.00 O ATOM 112 CB ALA A 8 29.742 -9.810 3.316 1.00 0.00 C ATOM 0 H ALA A 8 31.078 -9.847 1.249 1.00 0.00 H new ATOM 0 HA ALA A 8 31.748 -10.231 3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.301 -9.967 4.300 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.939 -8.748 3.172 1.00 0.00 H new ATOM 0 HB3 ALA A 8 29.050 -10.157 2.549 1.00 0.00 H new ATOM 118 N ILE A 9 30.366 -12.773 2.406 1.00 0.00 N ATOM 119 CA ILE A 9 30.078 -14.198 2.517 1.00 0.00 C ATOM 120 C ILE A 9 31.337 -14.969 2.905 1.00 0.00 C ATOM 121 O ILE A 9 31.398 -15.567 3.981 1.00 0.00 O ATOM 122 CB ILE A 9 29.542 -14.729 1.185 1.00 0.00 C ATOM 123 CG1 ILE A 9 28.206 -14.052 0.869 1.00 0.00 C ATOM 124 CG2 ILE A 9 29.334 -16.242 1.284 1.00 0.00 C ATOM 125 CD1 ILE A 9 27.797 -14.372 -0.570 1.00 0.00 C ATOM 0 H ILE A 9 30.218 -12.381 1.476 1.00 0.00 H new ATOM 0 HA ILE A 9 29.325 -14.338 3.292 1.00 0.00 H new ATOM 0 HB ILE A 9 30.258 -14.512 0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 9 27.439 -14.398 1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 9 28.293 -12.974 1.002 1.00 0.00 H new ATOM 0 HG21 ILE A 9 28.952 -16.620 0.335 1.00 0.00 H new ATOM 0 HG22 ILE A 9 30.284 -16.726 1.511 1.00 0.00 H new ATOM 0 HG23 ILE A 9 28.617 -16.460 2.076 1.00 0.00 H new ATOM 0 HD11 ILE A 9 26.846 -13.889 -0.794 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.560 -14.004 -1.256 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.693 -15.451 -0.687 1.00 0.00 H new HETATM 137 N NH2 A 10 32.353 -14.993 2.087 1.00 0.00 N TER 140 NH2 A 10