USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 102 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 10 N ILE A 2 7.394 8.302 -10.115 1.00 0.00 N ATOM 11 CA ILE A 2 8.754 7.787 -10.026 1.00 0.00 C ATOM 12 C ILE A 2 9.559 8.548 -8.981 1.00 0.00 C ATOM 13 O ILE A 2 10.266 7.954 -8.172 1.00 0.00 O ATOM 14 CB ILE A 2 9.411 7.907 -11.398 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.524 7.195 -12.428 1.00 0.00 C ATOM 16 CG2 ILE A 2 10.817 7.299 -11.392 1.00 0.00 C ATOM 17 CD1 ILE A 2 8.345 5.708 -12.075 1.00 0.00 C ATOM 0 HA ILE A 2 8.725 6.742 -9.719 1.00 0.00 H new ATOM 0 HB ILE A 2 9.513 8.961 -11.658 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.549 7.681 -12.470 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.969 7.285 -13.419 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.261 7.399 -12.383 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.436 7.821 -10.663 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.756 6.244 -11.126 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.712 5.230 -12.823 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.319 5.218 -12.058 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.877 5.621 -11.094 1.00 0.00 H new ATOM 29 N LEU A 3 9.440 9.865 -9.002 1.00 0.00 N ATOM 30 CA LEU A 3 10.157 10.711 -8.057 1.00 0.00 C ATOM 31 C LEU A 3 9.741 10.387 -6.620 1.00 0.00 C ATOM 32 O LEU A 3 10.582 10.260 -5.728 1.00 0.00 O ATOM 33 CB LEU A 3 9.832 12.171 -8.387 1.00 0.00 C ATOM 34 CG LEU A 3 10.870 13.130 -7.771 1.00 0.00 C ATOM 35 CD1 LEU A 3 10.860 14.443 -8.555 1.00 0.00 C ATOM 36 CD2 LEU A 3 10.536 13.420 -6.299 1.00 0.00 C ATOM 0 H LEU A 3 8.853 10.374 -9.663 1.00 0.00 H new ATOM 0 HA LEU A 3 11.229 10.534 -8.139 1.00 0.00 H new ATOM 0 HB2 LEU A 3 9.807 12.305 -9.468 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.839 12.418 -8.013 1.00 0.00 H new ATOM 0 HG LEU A 3 11.854 12.664 -7.821 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.591 15.128 -8.126 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.113 14.247 -9.597 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.868 14.891 -8.501 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.281 14.099 -5.884 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.550 13.880 -6.233 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.540 12.488 -5.734 1.00 0.00 H new ATOM 48 N ASP A 4 8.437 10.248 -6.410 1.00 0.00 N ATOM 49 CA ASP A 4 7.897 9.942 -5.088 1.00 0.00 C ATOM 50 C ASP A 4 8.424 8.603 -4.577 1.00 0.00 C ATOM 51 O ASP A 4 8.791 8.471 -3.408 1.00 0.00 O ATOM 52 CB ASP A 4 6.373 9.903 -5.179 1.00 0.00 C ATOM 53 CG ASP A 4 5.754 9.578 -3.823 1.00 0.00 C ATOM 54 OD1 ASP A 4 4.542 9.671 -3.715 1.00 0.00 O ATOM 55 OD2 ASP A 4 6.495 9.231 -2.919 1.00 0.00 O ATOM 0 H ASP A 4 7.731 10.342 -7.140 1.00 0.00 H new ATOM 0 HA ASP A 4 8.212 10.714 -4.386 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.001 10.865 -5.532 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.068 9.155 -5.911 1.00 0.00 H new ATOM 60 N ALA A 5 8.456 7.617 -5.465 1.00 0.00 N ATOM 61 CA ALA A 5 8.930 6.284 -5.112 1.00 0.00 C ATOM 62 C ALA A 5 10.407 6.312 -4.715 1.00 0.00 C ATOM 63 O ALA A 5 10.815 5.675 -3.744 1.00 0.00 O ATOM 64 CB ALA A 5 8.742 5.358 -6.315 1.00 0.00 C ATOM 0 H ALA A 5 8.159 7.715 -6.436 1.00 0.00 H new ATOM 0 HA ALA A 5 8.356 5.921 -4.259 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.093 4.358 -6.062 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.686 5.315 -6.580 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.313 5.740 -7.161 1.00 0.00 H new ATOM 70 N ILE A 6 11.197 7.054 -5.476 1.00 0.00 N ATOM 71 CA ILE A 6 12.631 7.171 -5.220 1.00 0.00 C ATOM 72 C ILE A 6 12.896 7.829 -3.869 1.00 0.00 C ATOM 73 O ILE A 6 13.763 7.395 -3.109 1.00 0.00 O ATOM 74 CB ILE A 6 13.252 8.003 -6.343 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.188 7.202 -7.644 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.710 8.337 -6.020 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.466 8.127 -8.827 1.00 0.00 C ATOM 0 H ILE A 6 10.870 7.588 -6.281 1.00 0.00 H new ATOM 0 HA ILE A 6 13.077 6.177 -5.193 1.00 0.00 H new ATOM 0 HB ILE A 6 12.698 8.936 -6.447 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.919 6.393 -7.622 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.206 6.742 -7.752 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.136 8.929 -6.830 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.756 8.906 -5.091 1.00 0.00 H new ATOM 0 HG23 ILE A 6 15.279 7.414 -5.908 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.420 7.556 -9.754 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.719 8.920 -8.852 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.458 8.566 -8.720 1.00 0.00 H new ATOM 89 N LYS A 7 12.146 8.881 -3.588 1.00 0.00 N ATOM 90 CA LYS A 7 12.294 9.619 -2.342 1.00 0.00 C ATOM 91 C LYS A 7 12.013 8.713 -1.144 1.00 0.00 C ATOM 92 O LYS A 7 12.743 8.734 -0.152 1.00 0.00 O ATOM 93 CB LYS A 7 11.320 10.805 -2.371 1.00 0.00 C ATOM 94 CG LYS A 7 11.553 11.758 -1.177 1.00 0.00 C ATOM 95 CD LYS A 7 10.607 11.398 -0.031 1.00 0.00 C ATOM 96 CE LYS A 7 10.801 12.363 1.131 1.00 0.00 C ATOM 97 NZ LYS A 7 9.831 12.005 2.200 1.00 0.00 N ATOM 0 H LYS A 7 11.424 9.246 -4.209 1.00 0.00 H new ATOM 0 HA LYS A 7 13.317 9.983 -2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.441 11.354 -3.305 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.295 10.436 -2.349 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.588 11.688 -0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.387 12.790 -1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.574 11.436 -0.377 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.796 10.376 0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.822 12.303 1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.643 13.390 0.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.947 12.653 3.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.862 12.082 1.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.005 11.029 2.514 1.00 0.00 H new ATOM 111 N ALA A 8 10.946 7.929 -1.240 1.00 0.00 N ATOM 112 CA ALA A 8 10.563 7.026 -0.157 1.00 0.00 C ATOM 113 C ALA A 8 11.661 6.002 0.119 1.00 0.00 C ATOM 114 O ALA A 8 11.982 5.706 1.271 1.00 0.00 O ATOM 115 CB ALA A 8 9.272 6.304 -0.549 1.00 0.00 C ATOM 0 H ALA A 8 10.331 7.899 -2.053 1.00 0.00 H new ATOM 0 HA ALA A 8 10.410 7.609 0.751 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.976 5.627 0.252 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.482 7.036 -0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.437 5.734 -1.463 1.00 0.00 H new ATOM 121 N ILE A 9 12.220 5.471 -0.953 1.00 0.00 N ATOM 122 CA ILE A 9 13.281 4.474 -0.865 1.00 0.00 C ATOM 123 C ILE A 9 14.532 5.057 -0.213 1.00 0.00 C ATOM 124 O ILE A 9 15.165 4.421 0.630 1.00 0.00 O ATOM 125 CB ILE A 9 13.583 3.985 -2.283 1.00 0.00 C ATOM 126 CG1 ILE A 9 12.370 3.200 -2.790 1.00 0.00 C ATOM 127 CG2 ILE A 9 14.821 3.086 -2.291 1.00 0.00 C ATOM 128 CD1 ILE A 9 12.482 2.992 -4.299 1.00 0.00 C ATOM 0 H ILE A 9 11.955 5.715 -1.907 1.00 0.00 H new ATOM 0 HA ILE A 9 12.958 3.641 -0.240 1.00 0.00 H new ATOM 0 HB ILE A 9 13.781 4.840 -2.930 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.312 2.236 -2.284 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.452 3.739 -2.555 1.00 0.00 H new ATOM 0 HG21 ILE A 9 15.019 2.749 -3.308 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.680 3.646 -1.921 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.647 2.222 -1.650 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.616 2.433 -4.654 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.518 3.960 -4.798 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.391 2.434 -4.523 1.00 0.00 H new ATOM 140 N ALA A 10 14.879 6.273 -0.615 1.00 0.00 N ATOM 141 CA ALA A 10 16.055 6.951 -0.079 1.00 0.00 C ATOM 142 C ALA A 10 15.907 7.201 1.417 1.00 0.00 C ATOM 143 O ALA A 10 16.855 7.046 2.187 1.00 0.00 O ATOM 144 CB ALA A 10 16.237 8.286 -0.802 1.00 0.00 C ATOM 0 H ALA A 10 14.363 6.811 -1.311 1.00 0.00 H new ATOM 0 HA ALA A 10 16.926 6.315 -0.236 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.114 8.798 -0.406 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.372 8.107 -1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.354 8.907 -0.647 1.00 0.00 H new ATOM 150 N LYS A 11 14.713 7.599 1.813 1.00 0.00 N ATOM 151 CA LYS A 11 14.425 7.886 3.209 1.00 0.00 C ATOM 152 C LYS A 11 14.637 6.653 4.079 1.00 0.00 C ATOM 153 O LYS A 11 15.250 6.721 5.146 1.00 0.00 O ATOM 154 CB LYS A 11 12.983 8.358 3.311 1.00 0.00 C ATOM 155 CG LYS A 11 12.738 9.070 4.660 1.00 0.00 C ATOM 156 CD LYS A 11 12.095 8.090 5.637 1.00 0.00 C ATOM 157 CE LYS A 11 11.855 8.765 6.979 1.00 0.00 C ATOM 158 NZ LYS A 11 11.204 7.782 7.886 1.00 0.00 N ATOM 0 H LYS A 11 13.921 7.732 1.184 1.00 0.00 H new ATOM 0 HA LYS A 11 15.104 8.660 3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.758 9.037 2.489 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.309 7.507 3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.680 9.440 5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 11 12.091 9.935 4.516 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.151 7.727 5.231 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.740 7.221 5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.798 9.109 7.405 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.222 9.644 6.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.031 8.225 8.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.300 7.476 7.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.826 6.957 8.008 1.00 0.00 H new ATOM 172 N ALA A 12 14.117 5.534 3.608 1.00 0.00 N ATOM 173 CA ALA A 12 14.233 4.268 4.329 1.00 0.00 C ATOM 174 C ALA A 12 15.690 3.822 4.410 1.00 0.00 C ATOM 175 O ALA A 12 16.141 3.293 5.428 1.00 0.00 O ATOM 176 CB ALA A 12 13.407 3.201 3.609 1.00 0.00 C ATOM 0 H ALA A 12 13.607 5.471 2.727 1.00 0.00 H new ATOM 0 HA ALA A 12 13.859 4.406 5.344 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.490 2.255 4.143 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.362 3.509 3.578 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.779 3.078 2.592 1.00 0.00 H new ATOM 182 N ALA A 13 16.412 4.035 3.320 1.00 0.00 N ATOM 183 CA ALA A 13 17.818 3.656 3.236 1.00 0.00 C ATOM 184 C ALA A 13 18.663 4.433 4.244 1.00 0.00 C ATOM 185 O ALA A 13 19.600 3.895 4.832 1.00 0.00 O ATOM 186 CB ALA A 13 18.324 3.923 1.817 1.00 0.00 C ATOM 0 H ALA A 13 16.045 4.472 2.474 1.00 0.00 H new ATOM 0 HA ALA A 13 17.908 2.596 3.472 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.375 3.642 1.747 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.743 3.335 1.107 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.215 4.983 1.585 1.00 0.00 H new ATOM 192 N GLY A 14 18.325 5.701 4.431 1.00 0.00 N ATOM 193 CA GLY A 14 19.057 6.551 5.366 1.00 0.00 C ATOM 194 C GLY A 14 18.352 7.890 5.543 1.00 0.00 C ATOM 195 O GLY A 14 18.096 8.319 6.666 1.00 0.00 O ATOM 0 H GLY A 14 17.553 6.164 3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.143 6.050 6.330 1.00 0.00 H new ATOM 0 HA3 GLY A 14 20.071 6.714 5.000 1.00 0.00 H new