USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 hydrogens (46 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 ACB HD2 : A 1 ACB OD2 : A 1 ACB CG :(short bond) USER MOD NoAdj-H: A 1 ACB H2 : A 1 ACB N : A 5 MDH C :(H bumps) USER MOD NoAdj-H: A 1 ACB H : A 1 ACB N : A 5 MDH C :(H bumps) USER MOD NoAdj-H: A 3 1ZN H24 : A 3 1ZN N1 : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 3 1ZN H23 : A 3 1ZN N1 : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 4 FGA H2 : A 4 FGA N : A 3 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 4 FGA H : A 4 FGA N : A 3 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 5 MDH H : A 5 MDH N : A 4 FGA CD :(H bumps) USER MOD Single : A 1 ACB OXT : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.667 2.087 -1.402 1.00 0.00 C HETATM 2 O ACB A 1 3.644 1.965 -0.155 1.00 0.00 O HETATM 3 OXT ACB A 1 3.197 1.206 -2.157 1.00 0.00 O HETATM 4 CA ACB A 1 4.290 3.352 -2.041 1.00 0.00 C HETATM 5 N ACB A 1 5.321 3.799 -1.061 1.00 0.00 N HETATM 6 CB ACB A 1 3.253 4.474 -2.417 1.00 0.00 C HETATM 7 CG ACB A 1 2.616 5.199 -1.192 1.00 0.00 C HETATM 8 C4 ACB A 1 3.863 5.570 -3.329 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.311 5.561 -0.235 1.00 0.00 O HETATM 0 HXT ACB A 1 3.307 1.483 -3.091 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.476 3.921 -2.944 1.00 0.00 H new HETATM 0 HA ACB A 1 4.723 3.123 -3.014 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.699 6.046 -2.816 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.216 5.117 -4.256 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.104 6.318 -3.557 1.00 0.00 H new ATOM 16 N VAL A 2 1.297 5.468 -1.268 1.00 0.00 N ATOM 17 CA VAL A 2 0.516 6.123 -0.182 1.00 0.00 C ATOM 18 C VAL A 2 0.002 5.062 0.817 1.00 0.00 C ATOM 19 O VAL A 2 -1.183 5.082 1.167 1.00 0.00 O ATOM 20 CB VAL A 2 -0.529 7.180 -0.701 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.396 6.616 -1.850 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.458 7.823 0.359 1.00 0.00 C ATOM 0 HA VAL A 2 1.180 6.763 0.398 1.00 0.00 H new ATOM 0 HB VAL A 2 0.115 7.986 -1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.104 7.377 -2.179 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.754 6.332 -2.684 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.942 5.741 -1.498 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.129 8.531 -0.127 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.044 7.045 0.849 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.855 8.345 1.102 1.00 0.00 H new HETATM 32 C1 1ZN A 3 1.284 -4.419 0.738 1.00 0.00 C HETATM 33 O1 1ZN A 3 0.964 -3.604 1.887 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.380 -3.741 2.428 1.00 0.00 C HETATM 35 C3 1ZN A 3 -0.261 -3.453 3.956 1.00 0.00 C HETATM 36 C4 1ZN A 3 1.056 -3.832 4.657 1.00 0.00 C HETATM 37 C5 1ZN A 3 1.770 -2.876 5.391 1.00 0.00 C HETATM 38 C6 1ZN A 3 2.956 -3.225 6.034 1.00 0.00 C HETATM 39 C7 1ZN A 3 3.433 -4.530 5.953 1.00 0.00 C HETATM 40 C8 1ZN A 3 2.731 -5.488 5.227 1.00 0.00 C HETATM 41 C9 1ZN A 3 1.544 -5.143 4.586 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.335 -2.787 1.633 1.00 0.00 C HETATM 43 C11 1ZN A 3 -2.831 -3.041 1.936 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.070 -1.307 1.930 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.297 -0.216 1.158 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.889 -0.394 -0.247 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.964 0.993 1.675 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.194 1.674 1.575 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.511 3.043 2.200 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.881 4.147 1.271 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.527 2.994 3.405 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.998 2.368 4.718 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.164 4.391 3.668 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.499 5.426 3.568 1.00 0.00 O HETATM 0 H9 1ZN A 3 4.359 -4.803 6.459 1.00 0.00 H new HETATM 0 H8 1ZN A 3 3.510 -2.476 6.600 1.00 0.00 H new HETATM 0 H7 1ZN A 3 1.396 -1.854 5.459 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -0.428 -2.387 4.110 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -1.072 -3.978 4.460 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.816 -4.734 2.316 1.00 0.00 H new HETATM 0 H3 1ZN A 3 1.174 -5.472 0.997 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.139 2.937 5.072 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.699 1.336 4.534 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.783 2.389 5.473 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.295 2.298 3.068 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.476 3.302 2.582 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.987 1.207 0.991 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.746 1.484 2.255 1.00 0.00 H new HETATM 0 H2 1ZN A 3 0.608 -4.174 -0.081 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.222 -1.013 -0.847 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.863 -0.877 -0.173 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -2.003 0.581 -0.720 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -0.634 -1.101 2.908 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.088 -4.066 1.667 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -3.018 -2.887 2.999 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.442 -2.350 1.356 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.120 -3.011 0.588 1.00 0.00 H new HETATM 0 H11 1ZN A 3 0.991 -5.897 4.026 1.00 0.00 H new HETATM 0 H10 1ZN A 3 3.110 -6.508 5.160 1.00 0.00 H new HETATM 0 H1 1ZN A 3 2.312 -4.226 0.430 1.00 0.00 H new HETATM 82 N FGA A 4 3.422 4.369 4.150 1.00 0.00 N HETATM 83 CA FGA A 4 4.184 5.594 4.525 1.00 0.00 C HETATM 84 C FGA A 4 3.751 6.032 5.939 1.00 0.00 C HETATM 85 O FGA A 4 2.576 5.828 6.325 1.00 0.00 O HETATM 86 CB FGA A 4 5.709 5.296 4.433 1.00 0.00 C HETATM 87 CG FGA A 4 6.096 4.166 3.441 1.00 0.00 C HETATM 88 CD FGA A 4 6.465 4.608 1.994 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.006 5.682 1.585 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.943 3.621 3.858 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.264 3.464 3.382 1.00 0.00 H new HETATM 0 HB3 FGA A 4 6.226 6.210 4.140 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.073 5.029 5.425 1.00 0.00 H new HETATM 0 HA FGA A 4 3.972 6.416 3.842 1.00 0.00 H new HETATM 96 N MDH A 5 7.272 3.841 1.185 1.00 0.00 N HETATM 97 CM MDH A 5 7.916 2.605 1.708 1.00 0.00 C HETATM 98 CA MDH A 5 7.606 4.214 -0.194 1.00 0.00 C HETATM 99 C MDH A 5 6.641 3.820 -1.330 1.00 0.00 C HETATM 100 O MDH A 5 7.101 3.538 -2.443 1.00 0.00 O HETATM 101 CB MDH A 5 8.677 4.975 -0.505 1.00 0.00 C HETATM 102 CG MDH A 5 9.696 5.577 0.439 1.00 0.00 C HETATM 0 HM3 MDH A 5 7.628 1.755 1.090 1.00 0.00 H new HETATM 0 HM2 MDH A 5 9.000 2.721 1.683 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.593 2.433 2.735 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.194 6.246 1.137 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.193 4.781 0.993 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.435 6.138 -0.133 1.00 0.00 H new HETATM 0 HB MDH A 5 8.826 5.181 -1.565 1.00 0.00 H new TER 110 MDH A 5