USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 hydrogens (2 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 1 GLY N :NH3+ 172:sc= -0.153 (180deg=-0.251) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= -0.843 (180deg=-2.52!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.029 8.500 -10.943 1.00 0.00 N ATOM 2 CA GLY A 1 5.237 8.400 -9.465 1.00 0.00 C ATOM 3 C GLY A 1 6.656 7.932 -9.154 1.00 0.00 C ATOM 4 O GLY A 1 6.953 7.523 -8.032 1.00 0.00 O ATOM 0 H1 GLY A 1 4.025 8.687 -11.140 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.607 9.276 -11.323 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.310 7.606 -11.394 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.058 9.370 -9.000 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.516 7.703 -9.037 1.00 0.00 H new ATOM 10 N ILE A 2 7.521 7.986 -10.155 1.00 0.00 N ATOM 11 CA ILE A 2 8.899 7.550 -9.993 1.00 0.00 C ATOM 12 C ILE A 2 9.622 8.406 -8.961 1.00 0.00 C ATOM 13 O ILE A 2 10.351 7.888 -8.116 1.00 0.00 O ATOM 14 CB ILE A 2 9.590 7.642 -11.354 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.947 6.613 -12.301 1.00 0.00 C ATOM 16 CG2 ILE A 2 11.090 7.374 -11.231 1.00 0.00 C ATOM 17 CD1 ILE A 2 9.133 5.168 -11.794 1.00 0.00 C ATOM 0 H ILE A 2 7.293 8.328 -11.089 1.00 0.00 H new ATOM 0 HA ILE A 2 8.922 6.522 -9.632 1.00 0.00 H new ATOM 0 HB ILE A 2 9.466 8.650 -11.750 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.883 6.828 -12.402 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.387 6.709 -13.294 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.554 7.446 -12.214 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.538 8.110 -10.563 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.249 6.374 -10.827 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.664 4.474 -12.492 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.197 4.943 -11.718 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.670 5.064 -10.813 1.00 0.00 H new ATOM 29 N LEU A 3 9.407 9.710 -9.036 1.00 0.00 N ATOM 30 CA LEU A 3 10.035 10.644 -8.122 1.00 0.00 C ATOM 31 C LEU A 3 9.613 10.356 -6.679 1.00 0.00 C ATOM 32 O LEU A 3 10.435 10.387 -5.766 1.00 0.00 O ATOM 33 CB LEU A 3 9.613 12.065 -8.528 1.00 0.00 C ATOM 34 CG LEU A 3 10.484 12.538 -9.701 1.00 0.00 C ATOM 35 CD1 LEU A 3 10.246 11.639 -10.919 1.00 0.00 C ATOM 36 CD2 LEU A 3 10.114 13.971 -10.046 1.00 0.00 C ATOM 0 H LEU A 3 8.797 10.146 -9.727 1.00 0.00 H new ATOM 0 HA LEU A 3 11.119 10.542 -8.175 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.561 12.077 -8.813 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.721 12.744 -7.683 1.00 0.00 H new ATOM 0 HG LEU A 3 11.536 12.485 -9.420 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.866 11.979 -11.749 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.506 10.611 -10.669 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.196 11.687 -11.207 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.728 14.315 -10.878 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.062 14.017 -10.328 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.286 14.610 -9.180 1.00 0.00 H new ATOM 48 N ASP A 4 8.328 10.091 -6.492 1.00 0.00 N ATOM 49 CA ASP A 4 7.783 9.814 -5.173 1.00 0.00 C ATOM 50 C ASP A 4 8.394 8.541 -4.587 1.00 0.00 C ATOM 51 O ASP A 4 8.680 8.470 -3.392 1.00 0.00 O ATOM 52 CB ASP A 4 6.255 9.665 -5.312 1.00 0.00 C ATOM 53 CG ASP A 4 5.587 11.039 -5.259 1.00 0.00 C ATOM 54 OD1 ASP A 4 6.305 12.027 -5.289 1.00 0.00 O ATOM 55 OD2 ASP A 4 4.370 11.083 -5.211 1.00 0.00 O ATOM 0 H ASP A 4 7.640 10.062 -7.244 1.00 0.00 H new ATOM 0 HA ASP A 4 8.023 10.632 -4.493 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.014 9.171 -6.253 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.869 9.033 -4.512 1.00 0.00 H new ATOM 60 N ALA A 5 8.586 7.545 -5.441 1.00 0.00 N ATOM 61 CA ALA A 5 9.152 6.274 -5.026 1.00 0.00 C ATOM 62 C ALA A 5 10.588 6.450 -4.533 1.00 0.00 C ATOM 63 O ALA A 5 10.968 5.910 -3.502 1.00 0.00 O ATOM 64 CB ALA A 5 9.115 5.312 -6.216 1.00 0.00 C ATOM 0 H ALA A 5 8.355 7.597 -6.433 1.00 0.00 H new ATOM 0 HA ALA A 5 8.566 5.870 -4.200 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.537 4.351 -5.921 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.083 5.171 -6.538 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.698 5.727 -7.038 1.00 0.00 H new ATOM 70 N ILE A 6 11.371 7.210 -5.283 1.00 0.00 N ATOM 71 CA ILE A 6 12.764 7.457 -4.938 1.00 0.00 C ATOM 72 C ILE A 6 12.871 8.177 -3.598 1.00 0.00 C ATOM 73 O ILE A 6 13.717 7.839 -2.773 1.00 0.00 O ATOM 74 CB ILE A 6 13.385 8.303 -6.053 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.475 7.453 -7.323 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.782 8.780 -5.656 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.794 8.352 -8.514 1.00 0.00 C ATOM 0 H ILE A 6 11.064 7.669 -6.140 1.00 0.00 H new ATOM 0 HA ILE A 6 13.296 6.511 -4.842 1.00 0.00 H new ATOM 0 HB ILE A 6 12.761 9.179 -6.227 1.00 0.00 H new ATOM 0 HG12 ILE A 6 14.248 6.692 -7.211 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.534 6.929 -7.491 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.205 9.379 -6.462 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.717 9.384 -4.751 1.00 0.00 H new ATOM 0 HG23 ILE A 6 15.422 7.917 -5.471 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.858 7.748 -9.419 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.006 9.096 -8.630 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.746 8.855 -8.345 1.00 0.00 H new ATOM 89 N LYS A 7 12.012 9.162 -3.398 1.00 0.00 N ATOM 90 CA LYS A 7 12.007 9.935 -2.169 1.00 0.00 C ATOM 91 C LYS A 7 11.834 9.034 -0.952 1.00 0.00 C ATOM 92 O LYS A 7 12.600 9.127 0.007 1.00 0.00 O ATOM 93 CB LYS A 7 10.858 10.946 -2.268 1.00 0.00 C ATOM 94 CG LYS A 7 10.804 11.859 -1.021 1.00 0.00 C ATOM 95 CD LYS A 7 9.773 11.310 -0.040 1.00 0.00 C ATOM 96 CE LYS A 7 9.663 12.208 1.173 1.00 0.00 C ATOM 97 NZ LYS A 7 8.648 11.623 2.081 1.00 0.00 N ATOM 0 H LYS A 7 11.305 9.446 -4.076 1.00 0.00 H new ATOM 0 HA LYS A 7 12.960 10.450 -2.044 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.983 11.556 -3.163 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.912 10.415 -2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.785 11.906 -0.548 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.541 12.876 -1.312 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.803 11.231 -0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.057 10.304 0.270 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.626 12.288 1.678 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.374 13.216 0.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.552 12.222 2.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.733 11.568 1.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.946 10.668 2.366 1.00 0.00 H new ATOM 111 N ALA A 8 10.829 8.170 -0.999 1.00 0.00 N ATOM 112 CA ALA A 8 10.548 7.260 0.099 1.00 0.00 C ATOM 113 C ALA A 8 11.688 6.265 0.297 1.00 0.00 C ATOM 114 O ALA A 8 12.094 5.983 1.423 1.00 0.00 O ATOM 115 CB ALA A 8 9.242 6.521 -0.208 1.00 0.00 C ATOM 0 H ALA A 8 10.193 8.081 -1.791 1.00 0.00 H new ATOM 0 HA ALA A 8 10.450 7.829 1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.014 5.832 0.605 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.431 7.242 -0.311 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.350 5.962 -1.137 1.00 0.00 H new ATOM 121 N ILE A 9 12.184 5.744 -0.810 1.00 0.00 N ATOM 122 CA ILE A 9 13.269 4.777 -0.795 1.00 0.00 C ATOM 123 C ILE A 9 14.544 5.386 -0.220 1.00 0.00 C ATOM 124 O ILE A 9 15.232 4.754 0.580 1.00 0.00 O ATOM 125 CB ILE A 9 13.486 4.299 -2.236 1.00 0.00 C ATOM 126 CG1 ILE A 9 12.274 3.456 -2.655 1.00 0.00 C ATOM 127 CG2 ILE A 9 14.759 3.460 -2.344 1.00 0.00 C ATOM 128 CD1 ILE A 9 12.277 3.267 -4.169 1.00 0.00 C ATOM 0 H ILE A 9 11.848 5.978 -1.744 1.00 0.00 H new ATOM 0 HA ILE A 9 13.011 3.934 -0.154 1.00 0.00 H new ATOM 0 HB ILE A 9 13.594 5.164 -2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.304 2.486 -2.158 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.352 3.946 -2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.892 3.132 -3.375 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.617 4.060 -2.040 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.677 2.589 -1.694 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.415 2.668 -4.463 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.226 4.240 -4.657 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.192 2.758 -4.470 1.00 0.00 H new ATOM 140 N ALA A 10 14.851 6.607 -0.637 1.00 0.00 N ATOM 141 CA ALA A 10 16.041 7.297 -0.170 1.00 0.00 C ATOM 142 C ALA A 10 16.054 7.397 1.352 1.00 0.00 C ATOM 143 O ALA A 10 17.028 7.023 2.003 1.00 0.00 O ATOM 144 CB ALA A 10 16.056 8.697 -0.791 1.00 0.00 C ATOM 0 H ALA A 10 14.289 7.140 -1.300 1.00 0.00 H new ATOM 0 HA ALA A 10 16.928 6.738 -0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 10 16.942 9.235 -0.454 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.074 8.613 -1.878 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.163 9.241 -0.484 1.00 0.00 H new ATOM 150 N LYS A 11 14.964 7.901 1.906 1.00 0.00 N ATOM 151 CA LYS A 11 14.837 8.052 3.346 1.00 0.00 C ATOM 152 C LYS A 11 14.838 6.705 4.054 1.00 0.00 C ATOM 153 O LYS A 11 15.465 6.545 5.099 1.00 0.00 O ATOM 154 CB LYS A 11 13.563 8.814 3.633 1.00 0.00 C ATOM 155 CG LYS A 11 13.757 10.254 3.149 1.00 0.00 C ATOM 156 CD LYS A 11 12.565 11.060 3.576 1.00 0.00 C ATOM 157 CE LYS A 11 12.756 12.531 3.212 1.00 0.00 C ATOM 158 NZ LYS A 11 11.555 13.286 3.650 1.00 0.00 N ATOM 0 H LYS A 11 14.150 8.214 1.377 1.00 0.00 H new ATOM 0 HA LYS A 11 15.696 8.604 3.728 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.718 8.351 3.123 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.340 8.797 4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.670 10.676 3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.863 10.279 2.064 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.666 10.674 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.418 10.961 4.652 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.649 12.927 3.695 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.900 12.639 2.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.338 14.027 2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.746 12.637 3.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.738 13.724 4.575 1.00 0.00 H new ATOM 172 N ALA A 12 14.135 5.750 3.466 1.00 0.00 N ATOM 173 CA ALA A 12 14.040 4.411 4.019 1.00 0.00 C ATOM 174 C ALA A 12 15.412 3.745 4.081 1.00 0.00 C ATOM 175 O ALA A 12 15.743 3.067 5.052 1.00 0.00 O ATOM 176 CB ALA A 12 13.095 3.593 3.135 1.00 0.00 C ATOM 0 H ALA A 12 13.617 5.881 2.597 1.00 0.00 H new ATOM 0 HA ALA A 12 13.655 4.465 5.037 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.009 2.582 3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.111 4.063 3.122 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.491 3.551 2.120 1.00 0.00 H new ATOM 182 N ALA A 13 16.193 3.950 3.034 1.00 0.00 N ATOM 183 CA ALA A 13 17.524 3.381 2.939 1.00 0.00 C ATOM 184 C ALA A 13 18.442 3.945 4.022 1.00 0.00 C ATOM 185 O ALA A 13 19.260 3.221 4.587 1.00 0.00 O ATOM 186 CB ALA A 13 18.094 3.695 1.559 1.00 0.00 C ATOM 0 H ALA A 13 15.922 4.514 2.229 1.00 0.00 H new ATOM 0 HA ALA A 13 17.460 2.303 3.084 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.095 3.273 1.474 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.451 3.262 0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.143 4.775 1.423 1.00 0.00 H new ATOM 192 N GLY A 14 18.304 5.237 4.301 1.00 0.00 N ATOM 193 CA GLY A 14 19.125 5.882 5.316 1.00 0.00 C ATOM 194 C GLY A 14 20.597 5.819 4.930 1.00 0.00 C ATOM 195 O GLY A 14 20.931 5.830 3.744 1.00 0.00 O ATOM 0 H GLY A 14 17.635 5.854 3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.818 6.921 5.434 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.974 5.394 6.279 1.00 0.00 H new HETATM 199 N NH2 A 15 21.508 5.746 5.862 1.00 0.00 N TER 202 NH2 A 15