USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 64 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.55) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -1.495 -3.659 5.278 1.00 0.00 N ATOM 25 CA ALA A 3 -0.382 -3.435 6.248 1.00 0.00 C ATOM 26 C ALA A 3 0.992 -2.974 5.661 1.00 0.00 C ATOM 27 O ALA A 3 1.696 -2.185 6.296 1.00 0.00 O ATOM 28 CB ALA A 3 -0.275 -4.725 7.046 1.00 0.00 C ATOM 0 HA ALA A 3 -0.632 -2.570 6.863 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.525 -4.633 7.780 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.218 -4.915 7.559 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.055 -5.553 6.372 1.00 0.00 H new ATOM 34 N GLU A 4 1.412 -3.470 4.489 1.00 0.00 N ATOM 35 CA GLU A 4 2.545 -2.875 3.721 1.00 0.00 C ATOM 36 C GLU A 4 2.264 -1.400 3.253 1.00 0.00 C ATOM 37 O GLU A 4 3.107 -0.512 3.412 1.00 0.00 O ATOM 38 CB GLU A 4 2.838 -3.796 2.547 1.00 0.00 C ATOM 39 CG GLU A 4 3.452 -5.174 2.905 1.00 0.00 C ATOM 40 CD GLU A 4 3.688 -6.054 1.708 1.00 0.00 C ATOM 41 OE1 GLU A 4 2.701 -6.585 1.159 1.00 0.00 O ATOM 42 OE2 GLU A 4 4.863 -6.251 1.343 1.00 0.00 O ATOM 0 H GLU A 4 0.991 -4.284 4.041 1.00 0.00 H new ATOM 0 HA GLU A 4 3.417 -2.797 4.370 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.909 -3.964 2.001 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.518 -3.282 1.868 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.398 -5.018 3.424 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.789 -5.689 3.600 1.00 0.00 H new ATOM 49 N ALA A 5 1.047 -1.143 2.732 1.00 0.00 N ATOM 50 CA ALA A 5 0.525 0.235 2.521 1.00 0.00 C ATOM 51 C ALA A 5 0.548 1.080 3.828 1.00 0.00 C ATOM 52 O ALA A 5 1.112 2.162 3.765 1.00 0.00 O ATOM 53 CB ALA A 5 -0.928 0.084 2.050 1.00 0.00 C ATOM 0 H ALA A 5 0.397 -1.875 2.445 1.00 0.00 H new ATOM 0 HA ALA A 5 1.151 0.753 1.795 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.360 1.070 1.880 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.952 -0.488 1.122 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.505 -0.438 2.813 1.00 0.00 H new ATOM 59 N ALA A 6 0.011 0.623 4.977 1.00 0.00 N ATOM 60 CA ALA A 6 0.213 1.296 6.290 1.00 0.00 C ATOM 61 C ALA A 6 1.699 1.555 6.743 1.00 0.00 C ATOM 62 O ALA A 6 1.977 2.647 7.240 1.00 0.00 O ATOM 63 CB ALA A 6 -0.404 0.343 7.297 1.00 0.00 C ATOM 0 H ALA A 6 -0.570 -0.214 5.029 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.224 2.292 6.214 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.302 0.757 8.300 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.460 0.205 7.067 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.107 -0.619 7.248 1.00 0.00 H new ATOM 69 N LYS A 7 2.636 0.585 6.572 1.00 0.00 N ATOM 70 CA LYS A 7 4.104 0.827 6.764 1.00 0.00 C ATOM 71 C LYS A 7 4.689 1.981 5.869 1.00 0.00 C ATOM 72 O LYS A 7 5.390 2.864 6.371 1.00 0.00 O ATOM 73 CB LYS A 7 4.764 -0.561 6.512 1.00 0.00 C ATOM 74 CG LYS A 7 6.282 -0.684 6.794 1.00 0.00 C ATOM 75 CD LYS A 7 6.960 -1.860 6.042 1.00 0.00 C ATOM 76 CE LYS A 7 6.396 -3.284 6.251 1.00 0.00 C ATOM 77 NZ LYS A 7 6.654 -3.751 7.644 1.00 0.00 N ATOM 0 H LYS A 7 2.408 -0.372 6.302 1.00 0.00 H new ATOM 0 HA LYS A 7 4.317 1.199 7.766 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.246 -1.298 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.590 -0.834 5.471 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.772 0.248 6.512 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.435 -0.813 7.866 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.920 -1.640 4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.012 -1.874 6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.324 -3.289 6.052 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.855 -3.971 5.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.268 -4.709 7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.679 -3.765 7.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.195 -3.105 8.317 1.00 0.00 H new ATOM 91 N ALA A 8 4.386 1.973 4.562 1.00 0.00 N ATOM 92 CA ALA A 8 4.626 3.125 3.660 1.00 0.00 C ATOM 93 C ALA A 8 3.878 4.457 4.038 1.00 0.00 C ATOM 94 O ALA A 8 4.437 5.533 3.873 1.00 0.00 O ATOM 95 CB ALA A 8 4.151 2.654 2.301 1.00 0.00 C ATOM 0 H ALA A 8 3.967 1.170 4.094 1.00 0.00 H new ATOM 0 HA ALA A 8 5.681 3.393 3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.293 3.450 1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.724 1.777 1.999 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.093 2.395 2.355 1.00 0.00 H new ATOM 101 N HIS A 9 2.619 4.385 4.517 1.00 0.00 N ATOM 102 CA HIS A 9 1.872 5.535 5.117 1.00 0.00 C ATOM 103 C HIS A 9 2.568 6.154 6.385 1.00 0.00 C ATOM 104 O HIS A 9 2.842 7.356 6.344 1.00 0.00 O ATOM 105 CB HIS A 9 0.397 5.038 5.191 1.00 0.00 C ATOM 106 CG HIS A 9 -0.378 4.659 3.893 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.446 3.742 3.876 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.102 5.070 2.603 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.829 3.740 2.512 1.00 0.00 C ATOM 110 NE2 HIS A 9 -1.051 4.584 1.790 1.00 0.00 N ATOM 0 H HIS A 9 2.077 3.521 4.503 1.00 0.00 H new ATOM 0 HA HIS A 9 1.879 6.448 4.521 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.385 4.162 5.840 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.179 5.815 5.694 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.737 5.680 2.301 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.633 3.146 2.102 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.167 4.809 0.802 1.00 0.00 H new ATOM 118 N ALA A 10 2.925 5.394 7.445 1.00 0.00 N ATOM 119 CA ALA A 10 3.863 5.862 8.499 1.00 0.00 C ATOM 120 C ALA A 10 5.233 6.460 7.997 1.00 0.00 C ATOM 121 O ALA A 10 5.599 7.579 8.383 1.00 0.00 O ATOM 122 CB ALA A 10 4.062 4.584 9.350 1.00 0.00 C ATOM 0 H ALA A 10 2.577 4.447 7.596 1.00 0.00 H new ATOM 0 HA ALA A 10 3.451 6.717 9.036 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.744 4.798 10.173 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.101 4.259 9.749 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.482 3.794 8.727 1.00 0.00 H new ATOM 128 N LYS A 11 5.944 5.737 7.099 1.00 0.00 N ATOM 129 CA LYS A 11 7.197 6.259 6.458 1.00 0.00 C ATOM 130 C LYS A 11 7.039 7.622 5.695 1.00 0.00 C ATOM 131 O LYS A 11 7.817 8.555 5.918 1.00 0.00 O ATOM 132 CB LYS A 11 7.790 5.093 5.611 1.00 0.00 C ATOM 133 CG LYS A 11 9.111 5.352 4.838 1.00 0.00 C ATOM 134 CD LYS A 11 10.308 5.809 5.712 1.00 0.00 C ATOM 135 CE LYS A 11 10.817 7.215 5.332 1.00 0.00 C ATOM 136 NZ LYS A 11 11.694 7.727 6.416 1.00 0.00 N ATOM 0 H LYS A 11 5.683 4.798 6.798 1.00 0.00 H new ATOM 0 HA LYS A 11 7.908 6.551 7.230 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.954 4.246 6.277 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.034 4.788 4.887 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.392 4.438 4.314 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.926 6.111 4.078 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.010 5.806 6.760 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.122 5.092 5.610 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.367 7.174 4.392 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.975 7.891 5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.040 8.675 6.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.154 7.780 7.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.503 7.085 6.540 1.00 0.00 H new