USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 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+ -146:sc= -0.22 (180deg=-1) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 11.736 5.914 14.083 1.00 0.00 N ATOM 30 CA LEU A 3 12.537 5.663 12.894 1.00 0.00 C ATOM 31 C LEU A 3 11.644 5.499 11.672 1.00 0.00 C ATOM 32 O LEU A 3 12.004 5.894 10.563 1.00 0.00 O ATOM 33 CB LEU A 3 13.351 4.389 13.103 1.00 0.00 C ATOM 34 CG LEU A 3 14.447 4.629 14.157 1.00 0.00 C ATOM 35 CD1 LEU A 3 15.010 3.280 14.621 1.00 0.00 C ATOM 36 CD2 LEU A 3 15.587 5.483 13.568 1.00 0.00 C ATOM 0 HA LEU A 3 13.202 6.511 12.728 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.697 3.579 13.425 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.803 4.078 12.161 1.00 0.00 H new ATOM 0 HG LEU A 3 14.011 5.161 15.002 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.786 3.447 15.368 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.210 2.682 15.057 1.00 0.00 H new ATOM 0 HD13 LEU A 3 15.435 2.750 13.768 1.00 0.00 H new ATOM 0 HD21 LEU A 3 16.352 5.642 14.328 1.00 0.00 H new ATOM 0 HD22 LEU A 3 16.025 4.966 12.714 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.191 6.446 13.245 1.00 0.00 H new ATOM 48 N ASP A 4 10.484 4.914 11.892 1.00 0.00 N ATOM 49 CA ASP A 4 9.523 4.684 10.816 1.00 0.00 C ATOM 50 C ASP A 4 9.045 6.006 10.213 1.00 0.00 C ATOM 51 O ASP A 4 8.923 6.137 8.995 1.00 0.00 O ATOM 52 CB ASP A 4 8.323 3.920 11.372 1.00 0.00 C ATOM 53 CG ASP A 4 7.447 3.405 10.237 1.00 0.00 C ATOM 54 OD1 ASP A 4 7.916 2.566 9.482 1.00 0.00 O ATOM 55 OD2 ASP A 4 6.318 3.853 10.140 1.00 0.00 O ATOM 0 H ASP A 4 10.177 4.586 12.808 1.00 0.00 H new ATOM 0 HA ASP A 4 10.012 4.105 10.032 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.667 3.085 11.982 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.740 4.571 12.023 1.00 0.00 H new ATOM 60 N ALA A 5 8.772 6.977 11.080 1.00 0.00 N ATOM 61 CA ALA A 5 8.298 8.286 10.640 1.00 0.00 C ATOM 62 C ALA A 5 9.371 9.028 9.845 1.00 0.00 C ATOM 63 O ALA A 5 9.078 9.674 8.838 1.00 0.00 O ATOM 64 CB ALA A 5 7.910 9.123 11.858 1.00 0.00 C ATOM 0 H ALA A 5 8.871 6.882 12.091 1.00 0.00 H new ATOM 0 HA ALA A 5 7.434 8.133 9.994 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.556 10.100 11.530 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.118 8.617 12.410 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.779 9.250 12.504 1.00 0.00 H new ATOM 70 N ILE A 6 10.608 8.929 10.312 1.00 0.00 N ATOM 71 CA ILE A 6 11.733 9.591 9.662 1.00 0.00 C ATOM 72 C ILE A 6 11.946 9.046 8.253 1.00 0.00 C ATOM 73 O ILE A 6 12.190 9.798 7.309 1.00 0.00 O ATOM 74 CB ILE A 6 12.987 9.370 10.512 1.00 0.00 C ATOM 75 CG1 ILE A 6 12.832 10.141 11.825 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.231 9.863 9.769 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.896 9.682 12.825 1.00 0.00 C ATOM 0 H ILE A 6 10.860 8.394 11.143 1.00 0.00 H new ATOM 0 HA ILE A 6 11.524 10.657 9.576 1.00 0.00 H new ATOM 0 HB ILE A 6 13.105 8.305 10.713 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.929 11.211 11.642 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.837 9.977 12.238 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.113 9.698 10.387 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.337 9.315 8.833 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.130 10.927 9.557 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.781 10.234 13.758 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.778 8.616 13.018 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.888 9.869 12.413 1.00 0.00 H new ATOM 89 N LYS A 7 11.855 7.730 8.129 1.00 0.00 N ATOM 90 CA LYS A 7 12.038 7.065 6.853 1.00 0.00 C ATOM 91 C LYS A 7 10.963 7.478 5.853 1.00 0.00 C ATOM 92 O LYS A 7 11.252 7.718 4.680 1.00 0.00 O ATOM 93 CB LYS A 7 11.972 5.561 7.085 1.00 0.00 C ATOM 94 CG LYS A 7 13.166 5.095 7.941 1.00 0.00 C ATOM 95 CD LYS A 7 14.394 4.875 7.060 1.00 0.00 C ATOM 96 CE LYS A 7 15.565 4.404 7.915 1.00 0.00 C ATOM 97 NZ LYS A 7 16.747 4.186 7.037 1.00 0.00 N ATOM 0 H LYS A 7 11.654 7.100 8.905 1.00 0.00 H new ATOM 0 HA LYS A 7 13.004 7.350 6.437 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.037 5.304 7.584 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.977 5.039 6.128 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.387 5.840 8.706 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.912 4.171 8.460 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.173 4.135 6.290 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.655 5.800 6.547 1.00 0.00 H new ATOM 0 HE2 LYS A 7 15.795 5.146 8.680 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.306 3.481 8.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 17.552 3.864 7.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 16.521 3.464 6.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 16.995 5.077 6.562 1.00 0.00 H new ATOM 111 N ALA A 8 9.723 7.551 6.324 1.00 0.00 N ATOM 112 CA ALA A 8 8.606 7.926 5.468 1.00 0.00 C ATOM 113 C ALA A 8 8.775 9.345 4.929 1.00 0.00 C ATOM 114 O ALA A 8 8.504 9.612 3.758 1.00 0.00 O ATOM 115 CB ALA A 8 7.308 7.841 6.270 1.00 0.00 C ATOM 0 H ALA A 8 9.467 7.356 7.292 1.00 0.00 H new ATOM 0 HA ALA A 8 8.575 7.240 4.622 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.468 8.121 5.634 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.168 6.821 6.628 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.361 8.520 7.121 1.00 0.00 H new ATOM 121 N ILE A 9 9.223 10.245 5.798 1.00 0.00 N ATOM 122 CA ILE A 9 9.426 11.641 5.425 1.00 0.00 C ATOM 123 C ILE A 9 10.511 11.768 4.355 1.00 0.00 C ATOM 124 O ILE A 9 10.361 12.515 3.388 1.00 0.00 O ATOM 125 CB ILE A 9 9.828 12.427 6.675 1.00 0.00 C ATOM 126 CG1 ILE A 9 8.632 12.493 7.623 1.00 0.00 C ATOM 127 CG2 ILE A 9 10.263 13.847 6.300 1.00 0.00 C ATOM 128 CD1 ILE A 9 9.101 12.942 9.009 1.00 0.00 C ATOM 0 H ILE A 9 9.453 10.032 6.769 1.00 0.00 H new ATOM 0 HA ILE A 9 8.500 12.041 5.011 1.00 0.00 H new ATOM 0 HB ILE A 9 10.665 11.925 7.160 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.887 13.189 7.237 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.153 11.516 7.689 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.545 14.391 7.201 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.116 13.799 5.623 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.438 14.362 5.809 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.247 12.989 9.685 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.830 12.230 9.395 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.560 13.928 8.936 1.00 0.00 H new ATOM 140 N ALA A 10 11.601 11.033 4.541 1.00 0.00 N ATOM 141 CA ALA A 10 12.711 11.067 3.598 1.00 0.00 C ATOM 142 C ALA A 10 12.291 10.510 2.243 1.00 0.00 C ATOM 143 O ALA A 10 12.686 11.021 1.195 1.00 0.00 O ATOM 144 CB ALA A 10 13.870 10.241 4.147 1.00 0.00 C ATOM 0 H ALA A 10 11.739 10.408 5.335 1.00 0.00 H new ATOM 0 HA ALA A 10 13.021 12.104 3.466 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.701 10.266 3.442 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.192 10.656 5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.546 9.210 4.290 1.00 0.00 H new ATOM 150 N LYS A 11 11.495 9.453 2.286 1.00 0.00 N ATOM 151 CA LYS A 11 11.013 8.799 1.077 1.00 0.00 C ATOM 152 C LYS A 11 10.202 9.766 0.218 1.00 0.00 C ATOM 153 O LYS A 11 10.382 9.835 -0.997 1.00 0.00 O ATOM 154 CB LYS A 11 10.138 7.615 1.487 1.00 0.00 C ATOM 155 CG LYS A 11 9.628 6.847 0.259 1.00 0.00 C ATOM 156 CD LYS A 11 10.797 6.202 -0.495 1.00 0.00 C ATOM 157 CE LYS A 11 10.279 5.029 -1.331 1.00 0.00 C ATOM 158 NZ LYS A 11 9.779 3.965 -0.413 1.00 0.00 N ATOM 0 H LYS A 11 11.166 9.026 3.152 1.00 0.00 H new ATOM 0 HA LYS A 11 11.864 8.460 0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.709 6.943 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.291 7.972 2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.921 6.079 0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.090 7.525 -0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.278 6.938 -1.140 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.552 5.854 0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.480 5.362 -1.993 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.075 4.637 -1.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.964 3.031 -0.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.268 4.038 0.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.756 4.083 -0.269 1.00 0.00 H new ATOM 172 N ALA A 12 9.303 10.502 0.863 1.00 0.00 N ATOM 173 CA ALA A 12 8.458 11.458 0.159 1.00 0.00 C ATOM 174 C ALA A 12 9.288 12.593 -0.435 1.00 0.00 C ATOM 175 O ALA A 12 9.032 13.044 -1.551 1.00 0.00 O ATOM 176 CB ALA A 12 7.432 12.037 1.129 1.00 0.00 C ATOM 0 H ALA A 12 9.141 10.455 1.869 1.00 0.00 H new ATOM 0 HA ALA A 12 7.954 10.937 -0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.799 12.753 0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.816 11.232 1.530 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.948 12.540 1.947 1.00 0.00 H new ATOM 182 N ALA A 13 10.273 13.057 0.328 1.00 0.00 N ATOM 183 CA ALA A 13 11.128 14.150 -0.117 1.00 0.00 C ATOM 184 C ALA A 13 11.933 13.756 -1.352 1.00 0.00 C ATOM 185 O ALA A 13 12.134 14.567 -2.259 1.00 0.00 O ATOM 186 CB ALA A 13 12.081 14.545 1.010 1.00 0.00 C ATOM 0 H ALA A 13 10.498 12.694 1.254 1.00 0.00 H new ATOM 0 HA ALA A 13 10.492 14.995 -0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.720 15.362 0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.505 14.866 1.878 1.00 0.00 H new ATOM 0 HB3 ALA A 13 12.699 13.689 1.281 1.00 0.00 H new ATOM 192 N GLY A 14 12.398 12.514 -1.376 1.00 0.00 N ATOM 193 CA GLY A 14 13.185 12.026 -2.499 1.00 0.00 C ATOM 194 C GLY A 14 13.321 10.510 -2.452 1.00 0.00 C ATOM 195 O GLY A 14 12.319 9.793 -2.464 1.00 0.00 O ATOM 0 H GLY A 14 12.245 11.830 -0.635 1.00 0.00 H new ATOM 0 HA2 GLY A 14 12.713 12.323 -3.435 1.00 0.00 H new ATOM 0 HA3 GLY A 14 14.174 12.484 -2.481 1.00 0.00 H new