USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 45 hydrogens (0 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 6 LYS HZ1 : A 6 LYS NZ : A 3 GLU CD :(NH2R) USER MOD NoAdj-H: A 6 LYS HZ2 : A 6 LYS NZ : A 3 GLU CD :(NH2R) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= -0.25 (180deg=-0.25) USER MOD ----------------------------------------------------------------- ATOM 27 N GLU A 3 9.253 5.618 0.491 1.00 0.00 N ATOM 28 CA GLU A 3 9.953 4.300 0.526 1.00 0.00 C ATOM 29 C GLU A 3 10.002 3.717 1.986 1.00 0.00 C ATOM 30 O GLU A 3 11.046 3.361 2.537 1.00 0.00 O ATOM 31 CB GLU A 3 11.262 4.220 -0.311 1.00 0.00 C ATOM 32 CG GLU A 3 11.810 2.795 -0.595 1.00 0.00 C ATOM 33 CD GLU A 3 11.020 1.959 -1.631 1.00 0.00 C ATOM 34 OE2 GLU A 3 11.437 1.862 -2.787 1.00 0.00 O ATOM 0 HA GLU A 3 9.337 3.596 -0.034 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.089 4.717 -1.266 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.035 4.787 0.208 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.840 2.885 -0.940 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.836 2.243 0.345 1.00 0.00 H new ATOM 41 N LEU A 4 8.794 3.649 2.569 1.00 0.00 N ATOM 42 CA LEU A 4 8.488 3.118 3.929 1.00 0.00 C ATOM 43 C LEU A 4 8.258 1.554 3.935 1.00 0.00 C ATOM 44 O LEU A 4 8.660 0.840 4.855 1.00 0.00 O ATOM 45 CB LEU A 4 7.293 3.997 4.446 1.00 0.00 C ATOM 46 CG LEU A 4 5.906 3.942 3.711 1.00 0.00 C ATOM 47 CD1 LEU A 4 4.940 2.921 4.349 1.00 0.00 C ATOM 48 CD2 LEU A 4 5.221 5.325 3.612 1.00 0.00 C ATOM 0 H LEU A 4 7.955 3.976 2.090 1.00 0.00 H new ATOM 0 HA LEU A 4 9.326 3.206 4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.119 3.728 5.488 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.625 5.035 4.436 1.00 0.00 H new ATOM 0 HG LEU A 4 6.136 3.610 2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.996 2.923 3.803 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.382 1.926 4.306 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.758 3.193 5.389 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.267 5.222 3.094 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.050 5.719 4.614 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.863 6.010 3.058 1.00 0.00 H new ATOM 60 N ASP A 5 7.605 1.096 2.859 1.00 0.00 N ATOM 61 CA ASP A 5 7.215 -0.281 2.465 1.00 0.00 C ATOM 62 C ASP A 5 6.099 0.120 1.443 1.00 0.00 C ATOM 63 O ASP A 5 4.908 0.002 1.760 1.00 0.00 O ATOM 64 CB ASP A 5 6.779 -1.249 3.603 1.00 0.00 C ATOM 65 CG ASP A 5 6.423 -2.662 3.108 1.00 0.00 C ATOM 66 OD1 ASP A 5 7.346 -3.456 2.815 1.00 0.00 O ATOM 67 OD2 ASP A 5 5.218 -2.977 3.004 1.00 0.00 O ATOM 0 H ASP A 5 7.295 1.760 2.149 1.00 0.00 H new ATOM 0 HA ASP A 5 8.024 -0.904 2.084 1.00 0.00 H new ATOM 0 HB2 ASP A 5 7.584 -1.322 4.335 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.917 -0.826 4.118 1.00 0.00 H new ATOM 72 N LYS A 6 6.478 0.594 0.224 1.00 0.00 N ATOM 73 CA LYS A 6 5.503 1.113 -0.761 1.00 0.00 C ATOM 74 C LYS A 6 4.783 0.114 -1.706 1.00 0.00 C ATOM 75 O LYS A 6 5.342 -0.430 -2.660 1.00 0.00 O ATOM 76 CB LYS A 6 6.009 2.394 -1.493 1.00 0.00 C ATOM 77 CG LYS A 6 7.270 2.502 -2.399 1.00 0.00 C ATOM 78 CD LYS A 6 8.042 1.294 -2.976 1.00 0.00 C ATOM 79 CE LYS A 6 9.029 0.528 -2.060 1.00 0.00 C ATOM 80 NZ LYS A 6 9.893 1.367 -1.196 1.00 0.00 N ATOM 0 H LYS A 6 7.447 0.625 -0.093 1.00 0.00 H new ATOM 0 HA LYS A 6 4.677 1.388 -0.105 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.175 2.726 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.145 3.143 -0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.975 3.108 -3.256 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.999 3.083 -1.834 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.307 0.577 -3.340 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.602 1.645 -3.843 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.456 -0.145 -1.423 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.669 -0.093 -2.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.512 0.756 -0.626 1.00 0.00 H new ATOM 92 N ASP A 7 3.499 -0.087 -1.380 1.00 0.00 N ATOM 93 CA ASP A 7 2.528 -0.883 -2.189 1.00 0.00 C ATOM 94 C ASP A 7 1.794 0.053 -3.227 1.00 0.00 C ATOM 95 O ASP A 7 1.411 -0.407 -4.305 1.00 0.00 O ATOM 96 CB ASP A 7 1.539 -1.545 -1.189 1.00 0.00 C ATOM 97 CG ASP A 7 0.543 -2.542 -1.800 1.00 0.00 C ATOM 98 OD1 ASP A 7 0.889 -3.735 -1.951 1.00 0.00 O ATOM 99 OD2 ASP A 7 -0.593 -2.133 -2.125 1.00 0.00 O ATOM 0 H ASP A 7 3.085 0.301 -0.533 1.00 0.00 H new ATOM 0 HA ASP A 7 3.027 -1.657 -2.772 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.117 -2.061 -0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.976 -0.758 -0.688 1.00 0.00 H new ATOM 104 N PHE A 8 1.617 1.346 -2.881 1.00 0.00 N ATOM 105 CA PHE A 8 0.968 2.426 -3.656 1.00 0.00 C ATOM 106 C PHE A 8 1.550 2.609 -5.081 1.00 0.00 C ATOM 107 O PHE A 8 0.762 2.648 -6.051 1.00 0.00 O ATOM 108 CB PHE A 8 1.121 3.774 -2.862 1.00 0.00 C ATOM 109 CG PHE A 8 0.881 3.770 -1.326 1.00 0.00 C ATOM 110 CD1 PHE A 8 -0.397 3.952 -0.791 1.00 0.00 C ATOM 111 CD2 PHE A 8 1.951 3.502 -0.459 1.00 0.00 C ATOM 112 CE1 PHE A 8 -0.607 3.855 0.585 1.00 0.00 C ATOM 113 CE2 PHE A 8 1.740 3.401 0.912 1.00 0.00 C ATOM 114 CZ PHE A 8 0.460 3.574 1.434 1.00 0.00 C ATOM 115 OXT PHE A 8 2.792 2.684 -5.235 1.00 0.00 O ATOM 0 H PHE A 8 1.951 1.689 -1.980 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.077 2.144 -3.782 1.00 0.00 H new ATOM 0 HB2 PHE A 8 2.130 4.148 -3.037 1.00 0.00 H new ATOM 0 HB3 PHE A 8 0.433 4.496 -3.302 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.227 4.169 -1.447 1.00 0.00 H new ATOM 0 HD2 PHE A 8 2.946 3.373 -0.859 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.597 3.998 0.991 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.568 3.189 1.572 1.00 0.00 H new ATOM 0 HZ PHE A 8 0.295 3.490 2.498 1.00 0.00 H new