USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=1 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+ -165:sc= 1.11 (180deg=0.818) USER MOD Single : A 9 HIS : no HD1:sc= -0.511 K(o=-0.51,f=-1.8) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -0.767 -3.441 3.024 1.00 0.00 N ATOM 25 CA ALA A 3 -0.090 -3.263 4.342 1.00 0.00 C ATOM 26 C ALA A 3 1.391 -2.752 4.260 1.00 0.00 C ATOM 27 O ALA A 3 1.826 -2.014 5.146 1.00 0.00 O ATOM 28 CB ALA A 3 -0.230 -4.584 5.084 1.00 0.00 C ATOM 0 HA ALA A 3 -0.576 -2.455 4.889 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.251 -4.506 6.059 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.287 -4.816 5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.245 -5.377 4.507 1.00 0.00 H new ATOM 34 N GLU A 4 2.166 -3.111 3.218 1.00 0.00 N ATOM 35 CA GLU A 4 3.451 -2.414 2.916 1.00 0.00 C ATOM 36 C GLU A 4 3.259 -0.885 2.580 1.00 0.00 C ATOM 37 O GLU A 4 4.005 -0.042 3.082 1.00 0.00 O ATOM 38 CB GLU A 4 4.188 -3.147 1.795 1.00 0.00 C ATOM 39 CG GLU A 4 4.965 -4.441 2.167 1.00 0.00 C ATOM 40 CD GLU A 4 6.042 -4.313 3.235 1.00 0.00 C ATOM 41 OE1 GLU A 4 7.065 -3.618 3.042 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.880 -4.923 4.312 1.00 0.00 O ATOM 0 H GLU A 4 1.937 -3.868 2.574 1.00 0.00 H new ATOM 0 HA GLU A 4 4.059 -2.442 3.820 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.459 -3.403 1.026 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.894 -2.449 1.346 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.243 -5.186 2.501 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.430 -4.830 1.261 1.00 0.00 H new ATOM 49 N ALA A 5 2.234 -0.540 1.769 1.00 0.00 N ATOM 50 CA ALA A 5 1.766 0.869 1.607 1.00 0.00 C ATOM 51 C ALA A 5 1.400 1.542 2.968 1.00 0.00 C ATOM 52 O ALA A 5 1.850 2.653 3.176 1.00 0.00 O ATOM 53 CB ALA A 5 0.512 0.830 0.726 1.00 0.00 C ATOM 0 H ALA A 5 1.709 -1.215 1.212 1.00 0.00 H new ATOM 0 HA ALA A 5 2.572 1.455 1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.137 1.843 0.582 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.761 0.395 -0.242 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.254 0.224 1.210 1.00 0.00 H new ATOM 59 N ALA A 6 0.615 0.930 3.877 1.00 0.00 N ATOM 60 CA ALA A 6 0.436 1.432 5.276 1.00 0.00 C ATOM 61 C ALA A 6 1.736 1.627 6.148 1.00 0.00 C ATOM 62 O ALA A 6 1.866 2.653 6.820 1.00 0.00 O ATOM 63 CB ALA A 6 -0.429 0.365 5.921 1.00 0.00 C ATOM 0 H ALA A 6 0.087 0.081 3.676 1.00 0.00 H new ATOM 0 HA ALA A 6 0.024 2.440 5.228 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.624 0.634 6.959 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.373 0.287 5.382 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.089 -0.594 5.886 1.00 0.00 H new ATOM 69 N LYS A 7 2.680 0.656 6.141 1.00 0.00 N ATOM 70 CA LYS A 7 4.052 0.828 6.727 1.00 0.00 C ATOM 71 C LYS A 7 4.851 2.053 6.138 1.00 0.00 C ATOM 72 O LYS A 7 5.479 2.817 6.877 1.00 0.00 O ATOM 73 CB LYS A 7 4.668 -0.581 6.462 1.00 0.00 C ATOM 74 CG LYS A 7 6.123 -0.913 6.875 1.00 0.00 C ATOM 75 CD LYS A 7 6.514 -2.240 6.180 1.00 0.00 C ATOM 76 CE LYS A 7 7.901 -2.818 6.506 1.00 0.00 C ATOM 77 NZ LYS A 7 8.092 -3.975 5.587 1.00 0.00 N ATOM 0 H LYS A 7 2.524 -0.266 5.734 1.00 0.00 H new ATOM 0 HA LYS A 7 4.066 1.100 7.782 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.024 -1.308 6.957 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.592 -0.765 5.390 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.798 -0.111 6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.201 -1.010 7.958 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.766 -2.990 6.437 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.456 -2.088 5.102 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.680 -2.070 6.358 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.957 -3.134 7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.886 -4.557 5.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.225 -4.549 5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.299 -3.627 4.629 1.00 0.00 H new ATOM 91 N ALA A 8 4.818 2.220 4.809 1.00 0.00 N ATOM 92 CA ALA A 8 5.252 3.448 4.109 1.00 0.00 C ATOM 93 C ALA A 8 4.470 4.769 4.445 1.00 0.00 C ATOM 94 O ALA A 8 5.086 5.826 4.586 1.00 0.00 O ATOM 95 CB ALA A 8 5.082 3.145 2.647 1.00 0.00 C ATOM 0 H ALA A 8 4.484 1.495 4.174 1.00 0.00 H new ATOM 0 HA ALA A 8 6.271 3.664 4.431 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.384 4.011 2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.702 2.289 2.378 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.037 2.914 2.442 1.00 0.00 H new ATOM 101 N HIS A 9 3.128 4.705 4.583 1.00 0.00 N ATOM 102 CA HIS A 9 2.288 5.809 5.108 1.00 0.00 C ATOM 103 C HIS A 9 2.736 6.267 6.541 1.00 0.00 C ATOM 104 O HIS A 9 3.129 7.429 6.638 1.00 0.00 O ATOM 105 CB HIS A 9 0.822 5.357 4.909 1.00 0.00 C ATOM 106 CG HIS A 9 0.242 5.073 3.504 1.00 0.00 C ATOM 107 ND1 HIS A 9 -0.714 4.062 3.353 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.576 5.606 2.261 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.025 4.140 1.997 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.321 5.116 1.380 1.00 0.00 N ATOM 0 H HIS A 9 2.589 3.877 4.331 1.00 0.00 H new ATOM 0 HA HIS A 9 2.409 6.747 4.566 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.690 4.447 5.495 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.192 6.122 5.362 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.392 6.279 2.045 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.740 3.500 1.500 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.446 5.427 0.417 1.00 0.00 H new ATOM 118 N ALA A 10 2.786 5.407 7.590 1.00 0.00 N ATOM 119 CA ALA A 10 3.489 5.709 8.864 1.00 0.00 C ATOM 120 C ALA A 10 4.950 6.282 8.734 1.00 0.00 C ATOM 121 O ALA A 10 5.242 7.347 9.280 1.00 0.00 O ATOM 122 CB ALA A 10 3.455 4.337 9.587 1.00 0.00 C ATOM 0 H ALA A 10 2.342 4.489 7.577 1.00 0.00 H new ATOM 0 HA ALA A 10 3.001 6.525 9.398 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.949 4.423 10.555 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.420 4.029 9.734 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.972 3.593 8.981 1.00 0.00 H new ATOM 128 N LYS A 11 5.827 5.625 7.944 1.00 0.00 N ATOM 129 CA LYS A 11 7.190 6.160 7.600 1.00 0.00 C ATOM 130 C LYS A 11 7.235 7.648 7.084 1.00 0.00 C ATOM 131 O LYS A 11 7.966 8.477 7.642 1.00 0.00 O ATOM 132 CB LYS A 11 7.760 5.100 6.606 1.00 0.00 C ATOM 133 CG LYS A 11 9.125 5.344 5.909 1.00 0.00 C ATOM 134 CD LYS A 11 9.202 4.701 4.496 1.00 0.00 C ATOM 135 CE LYS A 11 9.092 3.159 4.401 1.00 0.00 C ATOM 136 NZ LYS A 11 10.396 2.553 4.789 1.00 0.00 N ATOM 0 H LYS A 11 5.626 4.717 7.524 1.00 0.00 H new ATOM 0 HA LYS A 11 7.810 6.269 8.490 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.836 4.157 7.147 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.016 4.958 5.822 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.299 6.417 5.825 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.923 4.940 6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.407 5.132 3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.148 4.999 4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.299 2.797 5.056 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.827 2.863 3.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.329 1.517 4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.141 2.891 4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.630 2.827 5.764 1.00 0.00 H new