USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 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+ 155:sc= -0.219 (180deg=-1.14) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 7.437 8.223 -10.142 1.00 0.00 N ATOM 11 CA ILE A 2 8.800 7.714 -10.023 1.00 0.00 C ATOM 12 C ILE A 2 9.583 8.507 -8.989 1.00 0.00 C ATOM 13 O ILE A 2 10.299 7.940 -8.168 1.00 0.00 O ATOM 14 CB ILE A 2 9.475 7.807 -11.393 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.779 6.827 -12.355 1.00 0.00 C ATOM 16 CG2 ILE A 2 10.971 7.489 -11.296 1.00 0.00 C ATOM 17 CD1 ILE A 2 8.923 5.362 -11.892 1.00 0.00 C ATOM 0 HA ILE A 2 8.775 6.676 -9.692 1.00 0.00 H new ATOM 0 HB ILE A 2 9.382 8.826 -11.769 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.722 7.081 -12.429 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.204 6.935 -13.353 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.424 7.563 -12.285 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.451 8.199 -10.623 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.104 6.478 -10.911 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.417 4.705 -12.600 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.979 5.098 -11.843 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.474 5.246 -10.905 1.00 0.00 H new ATOM 29 N LEU A 3 9.429 9.817 -9.030 1.00 0.00 N ATOM 30 CA LEU A 3 10.116 10.699 -8.100 1.00 0.00 C ATOM 31 C LEU A 3 9.702 10.408 -6.660 1.00 0.00 C ATOM 32 O LEU A 3 10.542 10.350 -5.760 1.00 0.00 O ATOM 33 CB LEU A 3 9.766 12.144 -8.474 1.00 0.00 C ATOM 34 CG LEU A 3 10.530 13.156 -7.585 1.00 0.00 C ATOM 35 CD1 LEU A 3 10.979 14.352 -8.437 1.00 0.00 C ATOM 36 CD2 LEU A 3 9.618 13.664 -6.455 1.00 0.00 C ATOM 0 H LEU A 3 8.831 10.298 -9.701 1.00 0.00 H new ATOM 0 HA LEU A 3 11.192 10.538 -8.166 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.010 12.320 -9.522 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.693 12.300 -8.366 1.00 0.00 H new ATOM 0 HG LEU A 3 11.398 12.658 -7.154 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.517 15.064 -7.810 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.634 14.004 -9.236 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.105 14.838 -8.871 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.166 14.375 -5.837 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.745 14.155 -6.885 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.296 12.823 -5.842 1.00 0.00 H new ATOM 48 N ASP A 4 8.404 10.219 -6.458 1.00 0.00 N ATOM 49 CA ASP A 4 7.860 9.944 -5.133 1.00 0.00 C ATOM 50 C ASP A 4 8.408 8.630 -4.578 1.00 0.00 C ATOM 51 O ASP A 4 8.754 8.539 -3.399 1.00 0.00 O ATOM 52 CB ASP A 4 6.333 9.872 -5.235 1.00 0.00 C ATOM 53 CG ASP A 4 5.779 11.274 -5.469 1.00 0.00 C ATOM 54 OD1 ASP A 4 6.541 12.219 -5.343 1.00 0.00 O ATOM 55 OD2 ASP A 4 4.602 11.386 -5.773 1.00 0.00 O ATOM 0 H ASP A 4 7.704 10.251 -7.199 1.00 0.00 H new ATOM 0 HA ASP A 4 8.155 10.743 -4.453 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.042 9.212 -6.052 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.915 9.451 -4.321 1.00 0.00 H new ATOM 60 N ALA A 5 8.480 7.624 -5.440 1.00 0.00 N ATOM 61 CA ALA A 5 8.975 6.308 -5.049 1.00 0.00 C ATOM 62 C ALA A 5 10.441 6.373 -4.625 1.00 0.00 C ATOM 63 O ALA A 5 10.839 5.761 -3.636 1.00 0.00 O ATOM 64 CB ALA A 5 8.825 5.349 -6.235 1.00 0.00 C ATOM 0 H ALA A 5 8.201 7.694 -6.419 1.00 0.00 H new ATOM 0 HA ALA A 5 8.393 5.953 -4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.192 4.362 -5.954 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.774 5.279 -6.515 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.402 5.723 -7.081 1.00 0.00 H new ATOM 70 N ILE A 6 11.232 7.114 -5.388 1.00 0.00 N ATOM 71 CA ILE A 6 12.660 7.261 -5.115 1.00 0.00 C ATOM 72 C ILE A 6 12.903 7.932 -3.772 1.00 0.00 C ATOM 73 O ILE A 6 13.761 7.505 -2.999 1.00 0.00 O ATOM 74 CB ILE A 6 13.283 8.086 -6.243 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.244 7.256 -7.524 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.731 8.452 -5.911 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.543 8.150 -8.723 1.00 0.00 C ATOM 0 H ILE A 6 10.908 7.627 -6.208 1.00 0.00 H new ATOM 0 HA ILE A 6 13.120 6.274 -5.069 1.00 0.00 H new ATOM 0 HB ILE A 6 12.720 9.011 -6.369 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.974 6.449 -7.469 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.264 6.792 -7.639 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.154 9.038 -6.727 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.757 9.037 -4.992 1.00 0.00 H new ATOM 0 HG23 ILE A 6 15.315 7.541 -5.778 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.515 7.556 -9.636 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.796 8.942 -8.782 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.532 8.593 -8.609 1.00 0.00 H new ATOM 89 N LYS A 7 12.140 8.977 -3.497 1.00 0.00 N ATOM 90 CA LYS A 7 12.275 9.703 -2.241 1.00 0.00 C ATOM 91 C LYS A 7 11.998 8.780 -1.062 1.00 0.00 C ATOM 92 O LYS A 7 12.740 8.766 -0.078 1.00 0.00 O ATOM 93 CB LYS A 7 11.279 10.876 -2.240 1.00 0.00 C ATOM 94 CG LYS A 7 11.591 11.882 -1.108 1.00 0.00 C ATOM 95 CD LYS A 7 10.721 11.556 0.103 1.00 0.00 C ATOM 96 CE LYS A 7 11.040 12.495 1.255 1.00 0.00 C ATOM 97 NZ LYS A 7 10.148 12.146 2.391 1.00 0.00 N ATOM 0 H LYS A 7 11.422 9.342 -4.123 1.00 0.00 H new ATOM 0 HA LYS A 7 13.293 10.081 -2.145 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.315 11.387 -3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.265 10.494 -2.120 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.646 11.830 -0.838 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.399 12.900 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.668 11.643 -0.164 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.887 10.524 0.411 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.086 12.398 1.548 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.888 13.532 0.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.592 12.441 3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.237 12.634 2.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.991 11.118 2.406 1.00 0.00 H new ATOM 111 N ALA A 8 10.925 8.012 -1.173 1.00 0.00 N ATOM 112 CA ALA A 8 10.526 7.084 -0.122 1.00 0.00 C ATOM 113 C ALA A 8 11.620 6.054 0.142 1.00 0.00 C ATOM 114 O ALA A 8 11.961 5.768 1.290 1.00 0.00 O ATOM 115 CB ALA A 8 9.239 6.380 -0.555 1.00 0.00 C ATOM 0 H ALA A 8 10.310 8.013 -1.986 1.00 0.00 H new ATOM 0 HA ALA A 8 10.360 7.638 0.802 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.927 5.682 0.222 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.455 7.120 -0.713 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.416 5.836 -1.482 1.00 0.00 H new ATOM 121 N ILE A 9 12.155 5.506 -0.937 1.00 0.00 N ATOM 122 CA ILE A 9 13.210 4.499 -0.859 1.00 0.00 C ATOM 123 C ILE A 9 14.471 5.077 -0.223 1.00 0.00 C ATOM 124 O ILE A 9 15.103 4.441 0.622 1.00 0.00 O ATOM 125 CB ILE A 9 13.510 4.010 -2.279 1.00 0.00 C ATOM 126 CG1 ILE A 9 12.300 3.224 -2.794 1.00 0.00 C ATOM 127 CG2 ILE A 9 14.748 3.110 -2.285 1.00 0.00 C ATOM 128 CD1 ILE A 9 12.417 3.045 -4.305 1.00 0.00 C ATOM 0 H ILE A 9 11.875 5.743 -1.889 1.00 0.00 H new ATOM 0 HA ILE A 9 12.878 3.670 -0.235 1.00 0.00 H new ATOM 0 HB ILE A 9 13.704 4.868 -2.923 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.249 2.251 -2.304 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.378 3.752 -2.550 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.947 2.771 -3.302 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.607 3.670 -1.915 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.573 2.247 -1.643 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.557 2.486 -4.673 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.447 4.023 -4.786 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.331 2.498 -4.537 1.00 0.00 H new ATOM 140 N ALA A 10 14.825 6.284 -0.641 1.00 0.00 N ATOM 141 CA ALA A 10 16.013 6.959 -0.128 1.00 0.00 C ATOM 142 C ALA A 10 15.906 7.194 1.373 1.00 0.00 C ATOM 143 O ALA A 10 16.870 7.006 2.115 1.00 0.00 O ATOM 144 CB ALA A 10 16.174 8.302 -0.849 1.00 0.00 C ATOM 0 H ALA A 10 14.305 6.819 -1.337 1.00 0.00 H new ATOM 0 HA ALA A 10 16.881 6.326 -0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.060 8.814 -0.472 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.283 8.129 -1.920 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.294 8.919 -0.669 1.00 0.00 H new ATOM 150 N LYS A 11 14.729 7.610 1.806 1.00 0.00 N ATOM 151 CA LYS A 11 14.483 7.886 3.215 1.00 0.00 C ATOM 152 C LYS A 11 14.687 6.643 4.068 1.00 0.00 C ATOM 153 O LYS A 11 15.324 6.689 5.121 1.00 0.00 O ATOM 154 CB LYS A 11 13.060 8.392 3.371 1.00 0.00 C ATOM 155 CG LYS A 11 12.924 9.145 4.696 1.00 0.00 C ATOM 156 CD LYS A 11 11.609 9.897 4.698 1.00 0.00 C ATOM 157 CE LYS A 11 10.429 8.924 4.758 1.00 0.00 C ATOM 158 NZ LYS A 11 9.214 9.675 5.174 1.00 0.00 N ATOM 0 H LYS A 11 13.923 7.765 1.200 1.00 0.00 H new ATOM 0 HA LYS A 11 15.193 8.640 3.555 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.804 9.049 2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.361 7.556 3.343 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.961 8.447 5.532 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.755 9.838 4.823 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.573 10.573 5.552 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.535 10.512 3.801 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.272 8.460 3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.637 8.120 5.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.403 9.026 5.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.371 10.098 6.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.017 10.427 4.483 1.00 0.00 H new ATOM 172 N ALA A 12 14.138 5.539 3.592 1.00 0.00 N ATOM 173 CA ALA A 12 14.238 4.260 4.292 1.00 0.00 C ATOM 174 C ALA A 12 15.688 3.795 4.357 1.00 0.00 C ATOM 175 O ALA A 12 16.137 3.243 5.364 1.00 0.00 O ATOM 176 CB ALA A 12 13.390 3.214 3.559 1.00 0.00 C ATOM 0 H ALA A 12 13.614 5.498 2.718 1.00 0.00 H new ATOM 0 HA ALA A 12 13.871 4.385 5.311 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.462 2.258 4.078 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.350 3.538 3.539 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.755 3.101 2.538 1.00 0.00 H new ATOM 182 N ALA A 13 16.407 4.024 3.268 1.00 0.00 N ATOM 183 CA ALA A 13 17.811 3.634 3.167 1.00 0.00 C ATOM 184 C ALA A 13 18.662 4.372 4.194 1.00 0.00 C ATOM 185 O ALA A 13 19.573 3.796 4.786 1.00 0.00 O ATOM 186 CB ALA A 13 18.315 3.936 1.754 1.00 0.00 C ATOM 0 H ALA A 13 16.040 4.482 2.434 1.00 0.00 H new ATOM 0 HA ALA A 13 17.894 2.566 3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.363 3.647 1.672 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.726 3.374 1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.216 5.003 1.553 1.00 0.00 H new ATOM 192 N GLY A 14 18.359 5.648 4.401 1.00 0.00 N ATOM 193 CA GLY A 14 19.100 6.455 5.364 1.00 0.00 C ATOM 194 C GLY A 14 18.808 6.002 6.791 1.00 0.00 C ATOM 195 O GLY A 14 17.770 6.342 7.354 1.00 0.00 O ATOM 0 H GLY A 14 17.610 6.144 3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.169 6.377 5.165 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.830 7.505 5.249 1.00 0.00 H new