USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 91 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 11.807 5.962 14.033 1.00 0.00 N ATOM 30 CA LEU A 3 12.555 5.760 12.793 1.00 0.00 C ATOM 31 C LEU A 3 11.613 5.551 11.609 1.00 0.00 C ATOM 32 O LEU A 3 11.928 5.925 10.482 1.00 0.00 O ATOM 33 CB LEU A 3 13.469 4.532 12.948 1.00 0.00 C ATOM 34 CG LEU A 3 14.769 4.936 13.649 1.00 0.00 C ATOM 35 CD1 LEU A 3 14.443 5.540 15.015 1.00 0.00 C ATOM 36 CD2 LEU A 3 15.657 3.703 13.835 1.00 0.00 C ATOM 0 HA LEU A 3 13.152 6.651 12.599 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.960 3.759 13.524 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.690 4.106 11.969 1.00 0.00 H new ATOM 0 HG LEU A 3 15.295 5.672 13.041 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.367 5.828 15.515 1.00 0.00 H new ATOM 0 HD12 LEU A 3 13.813 6.419 14.883 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.916 4.804 15.622 1.00 0.00 H new ATOM 0 HD21 LEU A 3 16.582 3.993 14.334 1.00 0.00 H new ATOM 0 HD22 LEU A 3 15.133 2.965 14.442 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.890 3.272 12.861 1.00 0.00 H new ATOM 48 N ASP A 4 10.472 4.948 11.875 1.00 0.00 N ATOM 49 CA ASP A 4 9.487 4.674 10.826 1.00 0.00 C ATOM 50 C ASP A 4 8.968 5.967 10.198 1.00 0.00 C ATOM 51 O ASP A 4 8.865 6.083 8.977 1.00 0.00 O ATOM 52 CB ASP A 4 8.319 3.885 11.432 1.00 0.00 C ATOM 53 CG ASP A 4 7.347 3.433 10.345 1.00 0.00 C ATOM 54 OD1 ASP A 4 7.516 3.851 9.212 1.00 0.00 O ATOM 55 OD2 ASP A 4 6.444 2.672 10.663 1.00 0.00 O ATOM 0 H ASP A 4 10.196 4.635 12.806 1.00 0.00 H new ATOM 0 HA ASP A 4 9.968 4.092 10.040 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.701 3.016 11.969 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.795 4.504 12.160 1.00 0.00 H new ATOM 60 N ALA A 5 8.644 6.934 11.045 1.00 0.00 N ATOM 61 CA ALA A 5 8.131 8.223 10.578 1.00 0.00 C ATOM 62 C ALA A 5 9.196 8.990 9.795 1.00 0.00 C ATOM 63 O ALA A 5 8.905 9.619 8.779 1.00 0.00 O ATOM 64 CB ALA A 5 7.693 9.058 11.786 1.00 0.00 C ATOM 0 H ALA A 5 8.726 6.855 12.059 1.00 0.00 H new ATOM 0 HA ALA A 5 7.285 8.038 9.917 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.310 10.019 11.444 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.911 8.528 12.330 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.546 9.221 12.444 1.00 0.00 H new ATOM 70 N ILE A 6 10.423 8.929 10.282 1.00 0.00 N ATOM 71 CA ILE A 6 11.546 9.616 9.644 1.00 0.00 C ATOM 72 C ILE A 6 11.803 9.066 8.241 1.00 0.00 C ATOM 73 O ILE A 6 12.036 9.818 7.297 1.00 0.00 O ATOM 74 CB ILE A 6 12.782 9.432 10.528 1.00 0.00 C ATOM 75 CG1 ILE A 6 12.573 10.209 11.830 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.036 9.951 9.818 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.613 9.784 12.868 1.00 0.00 C ATOM 0 H ILE A 6 10.674 8.409 11.123 1.00 0.00 H new ATOM 0 HA ILE A 6 11.314 10.676 9.537 1.00 0.00 H new ATOM 0 HB ILE A 6 12.920 8.371 10.737 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.653 11.279 11.641 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.569 10.027 12.214 1.00 0.00 H new ATOM 0 HG21 ILE A 6 14.903 9.811 10.463 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.182 9.400 8.889 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.916 11.011 9.596 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.456 10.343 13.791 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.512 8.717 13.068 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.613 9.989 12.486 1.00 0.00 H new ATOM 89 N LYS A 7 11.754 7.750 8.122 1.00 0.00 N ATOM 90 CA LYS A 7 11.974 7.084 6.846 1.00 0.00 C ATOM 91 C LYS A 7 10.906 7.469 5.825 1.00 0.00 C ATOM 92 O LYS A 7 11.203 7.717 4.657 1.00 0.00 O ATOM 93 CB LYS A 7 11.947 5.575 7.088 1.00 0.00 C ATOM 94 CG LYS A 7 13.153 5.157 7.948 1.00 0.00 C ATOM 95 CD LYS A 7 14.374 4.939 7.058 1.00 0.00 C ATOM 96 CE LYS A 7 15.570 4.511 7.904 1.00 0.00 C ATOM 97 NZ LYS A 7 16.743 4.333 7.005 1.00 0.00 N ATOM 0 H LYS A 7 11.563 7.117 8.898 1.00 0.00 H new ATOM 0 HA LYS A 7 12.937 7.392 6.440 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.019 5.295 7.588 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.968 5.045 6.136 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.366 5.926 8.690 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.922 4.242 8.494 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.157 4.177 6.310 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.610 5.857 6.519 1.00 0.00 H new ATOM 0 HE2 LYS A 7 15.785 5.262 8.664 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.350 3.581 8.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 17.569 4.041 7.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 16.530 3.602 6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 16.951 5.231 6.524 1.00 0.00 H new ATOM 111 N ALA A 8 9.664 7.513 6.280 1.00 0.00 N ATOM 112 CA ALA A 8 8.545 7.864 5.410 1.00 0.00 C ATOM 113 C ALA A 8 8.693 9.287 4.872 1.00 0.00 C ATOM 114 O ALA A 8 8.460 9.546 3.692 1.00 0.00 O ATOM 115 CB ALA A 8 7.242 7.755 6.206 1.00 0.00 C ATOM 0 H ALA A 8 9.402 7.311 7.245 1.00 0.00 H new ATOM 0 HA ALA A 8 8.532 7.177 4.563 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.401 8.015 5.564 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.120 6.734 6.567 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.276 8.438 7.055 1.00 0.00 H new ATOM 121 N ILE A 9 9.086 10.196 5.751 1.00 0.00 N ATOM 122 CA ILE A 9 9.272 11.599 5.383 1.00 0.00 C ATOM 123 C ILE A 9 10.386 11.758 4.350 1.00 0.00 C ATOM 124 O ILE A 9 10.251 12.504 3.380 1.00 0.00 O ATOM 125 CB ILE A 9 9.618 12.386 6.650 1.00 0.00 C ATOM 126 CG1 ILE A 9 8.396 12.419 7.563 1.00 0.00 C ATOM 127 CG2 ILE A 9 10.035 13.818 6.303 1.00 0.00 C ATOM 128 CD1 ILE A 9 8.798 12.896 8.960 1.00 0.00 C ATOM 0 H ILE A 9 9.284 9.990 6.730 1.00 0.00 H new ATOM 0 HA ILE A 9 8.353 11.978 4.936 1.00 0.00 H new ATOM 0 HB ILE A 9 10.452 11.897 7.154 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.639 13.084 7.147 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.950 11.426 7.623 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.276 14.359 7.218 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.910 13.795 5.654 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.216 14.321 5.790 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.919 12.916 9.604 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.539 12.214 9.378 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.223 13.898 8.894 1.00 0.00 H new ATOM 140 N ALA A 10 11.482 11.051 4.572 1.00 0.00 N ATOM 141 CA ALA A 10 12.629 11.109 3.670 1.00 0.00 C ATOM 142 C ALA A 10 12.275 10.555 2.292 1.00 0.00 C ATOM 143 O ALA A 10 12.691 11.088 1.265 1.00 0.00 O ATOM 144 CB ALA A 10 13.781 10.292 4.263 1.00 0.00 C ATOM 0 H ALA A 10 11.605 10.428 5.370 1.00 0.00 H new ATOM 0 HA ALA A 10 12.925 12.152 3.556 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.639 10.333 3.592 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.058 10.705 5.233 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.466 9.256 4.387 1.00 0.00 H new ATOM 150 N LYS A 11 11.508 9.481 2.291 1.00 0.00 N ATOM 151 CA LYS A 11 11.090 8.832 1.053 1.00 0.00 C ATOM 152 C LYS A 11 10.282 9.789 0.180 1.00 0.00 C ATOM 153 O LYS A 11 10.485 9.869 -1.032 1.00 0.00 O ATOM 154 CB LYS A 11 10.230 7.612 1.412 1.00 0.00 C ATOM 155 CG LYS A 11 9.902 6.777 0.163 1.00 0.00 C ATOM 156 CD LYS A 11 11.072 5.850 -0.160 1.00 0.00 C ATOM 157 CE LYS A 11 10.702 4.923 -1.314 1.00 0.00 C ATOM 158 NZ LYS A 11 11.855 4.020 -1.580 1.00 0.00 N ATOM 0 H LYS A 11 11.157 9.034 3.138 1.00 0.00 H new ATOM 0 HA LYS A 11 11.973 8.527 0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.757 6.993 2.138 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.305 7.942 1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.998 6.192 0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.702 7.434 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.951 6.439 -0.423 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.334 5.262 0.720 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.815 4.341 -1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.462 5.504 -2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.621 3.380 -2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.689 4.587 -1.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.062 3.461 -0.728 1.00 0.00 H new ATOM 172 N ALA A 12 9.363 10.504 0.808 1.00 0.00 N ATOM 173 CA ALA A 12 8.514 11.451 0.094 1.00 0.00 C ATOM 174 C ALA A 12 9.342 12.590 -0.496 1.00 0.00 C ATOM 175 O ALA A 12 9.107 13.027 -1.623 1.00 0.00 O ATOM 176 CB ALA A 12 7.477 12.024 1.065 1.00 0.00 C ATOM 0 H ALA A 12 9.184 10.449 1.811 1.00 0.00 H new ATOM 0 HA ALA A 12 8.018 10.929 -0.724 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.838 12.733 0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.867 11.214 1.465 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.987 12.533 1.883 1.00 0.00 H new ATOM 182 N ALA A 13 10.308 13.064 0.279 1.00 0.00 N ATOM 183 CA ALA A 13 11.175 14.156 -0.154 1.00 0.00 C ATOM 184 C ALA A 13 12.034 13.745 -1.350 1.00 0.00 C ATOM 185 O ALA A 13 12.265 14.537 -2.264 1.00 0.00 O ATOM 186 CB ALA A 13 12.076 14.578 1.009 1.00 0.00 C ATOM 0 H ALA A 13 10.513 12.710 1.213 1.00 0.00 H new ATOM 0 HA ALA A 13 10.547 14.992 -0.463 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.725 15.393 0.689 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.460 14.911 1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 13 12.686 13.731 1.323 1.00 0.00 H new ATOM 192 N GLY A 14 12.503 12.507 -1.333 1.00 0.00 N ATOM 193 CA GLY A 14 13.338 11.993 -2.420 1.00 0.00 C ATOM 194 C GLY A 14 13.298 10.468 -2.461 1.00 0.00 C ATOM 195 O GLY A 14 13.007 9.822 -1.452 1.00 0.00 O ATOM 0 H GLY A 14 12.324 11.838 -0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 14 12.992 12.396 -3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 14 14.366 12.331 -2.286 1.00 0.00 H new