USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 Set 1.1: A 1 ILE N :NH3+ -154:sc= 0.201 (180deg=-1.14) USER MOD Set 1.2: A 4 THR OG1 : rot -167:sc= 0.865 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc=-0.00369 (180deg=-0.00369) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 13.790 3.329 9.627 1.00 0.00 N ATOM 2 CA ILE A 1 13.737 2.748 11.007 1.00 0.00 C ATOM 3 C ILE A 1 14.747 1.599 11.189 1.00 0.00 C ATOM 4 O ILE A 1 15.939 1.871 11.199 1.00 0.00 O ATOM 5 CB ILE A 1 12.283 2.461 11.368 1.00 0.00 C ATOM 6 CG1 ILE A 1 11.590 1.481 10.398 1.00 0.00 C ATOM 7 CG2 ILE A 1 11.480 3.782 11.438 1.00 0.00 C ATOM 8 CD1 ILE A 1 11.245 0.189 11.123 1.00 0.00 C ATOM 0 H1 ILE A 1 13.464 4.316 9.653 1.00 0.00 H new ATOM 0 H2 ILE A 1 14.768 3.297 9.274 1.00 0.00 H new ATOM 0 H3 ILE A 1 13.175 2.778 8.995 1.00 0.00 H new ATOM 0 HA ILE A 1 14.082 3.466 11.751 1.00 0.00 H new ATOM 0 HB ILE A 1 12.301 1.977 12.344 1.00 0.00 H new ATOM 0 HG12 ILE A 1 10.684 1.935 9.995 1.00 0.00 H new ATOM 0 HG13 ILE A 1 12.244 1.270 9.552 1.00 0.00 H new ATOM 0 HG21 ILE A 1 10.444 3.565 11.696 1.00 0.00 H new ATOM 0 HG22 ILE A 1 11.915 4.432 12.197 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.515 4.281 10.470 1.00 0.00 H new ATOM 0 HD11 ILE A 1 10.756 -0.497 10.431 1.00 0.00 H new ATOM 0 HD12 ILE A 1 12.158 -0.269 11.504 1.00 0.00 H new ATOM 0 HD13 ILE A 1 10.574 0.406 11.954 1.00 0.00 H new ATOM 22 N LEU A 2 14.323 0.320 11.305 1.00 0.00 N ATOM 23 CA LEU A 2 15.182 -0.832 11.577 1.00 0.00 C ATOM 24 C LEU A 2 16.190 -1.107 10.485 1.00 0.00 C ATOM 25 O LEU A 2 17.397 -1.160 10.759 1.00 0.00 O ATOM 26 CB LEU A 2 14.294 -2.088 11.822 1.00 0.00 C ATOM 27 CG LEU A 2 13.511 -2.031 13.151 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.288 -2.956 13.111 1.00 0.00 C ATOM 29 CD2 LEU A 2 14.393 -2.356 14.359 1.00 0.00 C ATOM 0 H LEU A 2 13.341 0.064 11.207 1.00 0.00 H new ATOM 0 HA LEU A 2 15.764 -0.594 12.468 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.589 -2.193 10.997 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.925 -2.977 11.817 1.00 0.00 H new ATOM 0 HG LEU A 2 13.166 -1.004 13.269 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.755 -2.896 14.060 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.625 -2.648 12.302 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.614 -3.982 12.942 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.797 -2.303 15.270 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.802 -3.361 14.251 1.00 0.00 H new ATOM 0 HD23 LEU A 2 15.210 -1.636 14.417 1.00 0.00 H new ATOM 41 N GLY A 3 15.769 -1.157 9.204 1.00 0.00 N ATOM 42 CA GLY A 3 16.684 -1.388 8.082 1.00 0.00 C ATOM 43 C GLY A 3 17.705 -0.293 7.875 1.00 0.00 C ATOM 44 O GLY A 3 18.777 -0.511 7.314 1.00 0.00 O ATOM 0 H GLY A 3 14.795 -1.039 8.927 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.207 -2.330 8.244 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.099 -1.500 7.169 1.00 0.00 H new ATOM 48 N THR A 4 17.399 0.929 8.345 1.00 0.00 N ATOM 49 CA THR A 4 18.284 2.083 8.219 1.00 0.00 C ATOM 50 C THR A 4 19.531 1.982 9.072 1.00 0.00 C ATOM 51 O THR A 4 20.639 2.216 8.598 1.00 0.00 O ATOM 52 CB THR A 4 17.599 3.398 8.610 1.00 0.00 C ATOM 53 OG1 THR A 4 16.236 3.431 8.166 1.00 0.00 O ATOM 54 CG2 THR A 4 18.315 4.577 7.943 1.00 0.00 C ATOM 0 H THR A 4 16.523 1.137 8.825 1.00 0.00 H new ATOM 0 HA THR A 4 18.552 2.083 7.162 1.00 0.00 H new ATOM 0 HB THR A 4 17.639 3.469 9.697 1.00 0.00 H new ATOM 0 HG1 THR A 4 15.889 4.344 8.243 1.00 0.00 H new ATOM 0 HG21 THR A 4 17.823 5.508 8.225 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.355 4.603 8.269 1.00 0.00 H new ATOM 0 HG23 THR A 4 18.277 4.460 6.860 1.00 0.00 H new ATOM 62 N ILE A 5 19.383 1.618 10.364 1.00 0.00 N ATOM 63 CA ILE A 5 20.474 1.594 11.328 1.00 0.00 C ATOM 64 C ILE A 5 21.274 0.314 11.167 1.00 0.00 C ATOM 65 O ILE A 5 22.463 0.229 11.470 1.00 0.00 O ATOM 66 CB ILE A 5 19.940 1.798 12.750 1.00 0.00 C ATOM 67 CG1 ILE A 5 19.021 3.051 12.839 1.00 0.00 C ATOM 68 CG2 ILE A 5 21.108 1.950 13.746 1.00 0.00 C ATOM 69 CD1 ILE A 5 18.048 2.995 14.016 1.00 0.00 C ATOM 0 H ILE A 5 18.487 1.331 10.759 1.00 0.00 H new ATOM 0 HA ILE A 5 21.156 2.423 11.137 1.00 0.00 H new ATOM 0 HB ILE A 5 19.351 0.917 13.007 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.640 3.943 12.929 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.456 3.147 11.912 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.712 2.094 14.751 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.724 1.051 13.724 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.714 2.812 13.467 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.435 3.896 14.024 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.406 2.120 13.916 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.608 2.929 14.949 1.00 0.00 H new ATOM 81 N LEU A 6 20.624 -0.719 10.587 1.00 0.00 N ATOM 82 CA LEU A 6 21.186 -2.026 10.315 1.00 0.00 C ATOM 83 C LEU A 6 22.135 -2.042 9.128 1.00 0.00 C ATOM 84 O LEU A 6 23.042 -2.864 9.055 1.00 0.00 O ATOM 85 CB LEU A 6 19.954 -2.948 10.115 1.00 0.00 C ATOM 86 CG LEU A 6 20.118 -4.455 10.348 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.769 -5.057 10.773 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.621 -5.187 9.106 1.00 0.00 C ATOM 0 H LEU A 6 19.651 -0.643 10.289 1.00 0.00 H new ATOM 0 HA LEU A 6 21.819 -2.364 11.135 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.165 -2.595 10.779 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.598 -2.808 9.094 1.00 0.00 H new ATOM 0 HG LEU A 6 20.864 -4.582 11.132 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.885 -6.128 10.939 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.432 -4.581 11.694 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.032 -4.889 9.988 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.720 -6.250 9.325 1.00 0.00 H new ATOM 0 HD22 LEU A 6 19.912 -5.049 8.290 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.591 -4.785 8.815 1.00 0.00 H new ATOM 100 N GLY A 7 21.978 -1.104 8.154 1.00 0.00 N ATOM 101 CA GLY A 7 22.916 -0.973 7.039 1.00 0.00 C ATOM 102 C GLY A 7 24.136 -0.153 7.377 1.00 0.00 C ATOM 103 O GLY A 7 25.231 -0.423 6.926 1.00 0.00 O ATOM 0 H GLY A 7 21.208 -0.436 8.132 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.232 -1.967 6.721 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.402 -0.515 6.193 1.00 0.00 H new ATOM 107 N LEU A 8 23.973 0.873 8.245 1.00 0.00 N ATOM 108 CA LEU A 8 25.035 1.780 8.614 1.00 0.00 C ATOM 109 C LEU A 8 26.083 1.142 9.487 1.00 0.00 C ATOM 110 O LEU A 8 27.221 1.590 9.529 1.00 0.00 O ATOM 111 CB LEU A 8 24.450 2.965 9.414 1.00 0.00 C ATOM 112 CG LEU A 8 23.513 3.851 8.566 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.540 4.582 9.507 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.329 4.782 7.666 1.00 0.00 C ATOM 0 H LEU A 8 23.084 1.079 8.702 1.00 0.00 H new ATOM 0 HA LEU A 8 25.499 2.096 7.679 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.901 2.582 10.274 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.266 3.574 9.802 1.00 0.00 H new ATOM 0 HG LEU A 8 22.911 3.247 7.887 1.00 0.00 H new ATOM 0 HD11 LEU A 8 21.871 5.212 8.921 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.954 3.851 10.064 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.104 5.202 10.204 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.654 5.400 7.074 1.00 0.00 H new ATOM 0 HD22 LEU A 8 24.961 5.422 8.282 1.00 0.00 H new ATOM 0 HD23 LEU A 8 24.954 4.188 7.000 1.00 0.00 H new ATOM 126 N LEU A 9 25.731 0.050 10.177 1.00 0.00 N ATOM 127 CA LEU A 9 26.633 -0.639 11.077 1.00 0.00 C ATOM 128 C LEU A 9 27.412 -1.740 10.340 1.00 0.00 C ATOM 129 O LEU A 9 28.142 -2.517 10.938 1.00 0.00 O ATOM 130 CB LEU A 9 25.773 -1.266 12.193 1.00 0.00 C ATOM 131 CG LEU A 9 26.526 -1.492 13.512 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.643 -0.184 14.306 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.853 -2.572 14.361 1.00 0.00 C ATOM 0 H LEU A 9 24.805 -0.374 10.119 1.00 0.00 H new ATOM 0 HA LEU A 9 27.362 0.061 11.485 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.916 -0.620 12.383 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.381 -2.221 11.842 1.00 0.00 H new ATOM 0 HG LEU A 9 27.529 -1.837 13.261 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.180 -0.370 15.236 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.186 0.553 13.715 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.646 0.195 14.532 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.411 -2.707 15.287 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.832 -2.269 14.593 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.835 -3.511 13.808 1.00 0.00 H new ATOM 145 N LYS A 10 27.235 -1.830 9.007 1.00 0.00 N ATOM 146 CA LYS A 10 27.907 -2.827 8.192 1.00 0.00 C ATOM 147 C LYS A 10 28.756 -2.201 7.095 1.00 0.00 C ATOM 148 O LYS A 10 29.346 -2.914 6.284 1.00 0.00 O ATOM 149 CB LYS A 10 26.840 -3.659 7.463 1.00 0.00 C ATOM 150 CG LYS A 10 26.009 -4.511 8.395 1.00 0.00 C ATOM 151 CD LYS A 10 24.900 -5.173 7.580 1.00 0.00 C ATOM 152 CE LYS A 10 24.042 -6.076 8.432 1.00 0.00 C ATOM 153 NZ LYS A 10 23.049 -6.679 7.547 1.00 0.00 N ATOM 0 H LYS A 10 26.621 -1.210 8.479 1.00 0.00 H new ATOM 0 HA LYS A 10 28.538 -3.413 8.860 1.00 0.00 H new ATOM 0 HB2 LYS A 10 26.182 -2.989 6.910 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.328 -4.303 6.731 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.631 -5.267 8.874 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.582 -3.899 9.190 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.277 -4.405 7.123 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.341 -5.751 6.768 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.648 -6.844 8.912 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.557 -5.510 9.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 22.433 -7.312 8.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.474 -5.931 7.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 23.531 -7.224 6.804 1.00 0.00 H new ATOM 167 N GLY A 11 28.824 -0.862 7.050 1.00 0.00 N ATOM 168 CA GLY A 11 29.656 -0.129 6.105 1.00 0.00 C ATOM 169 C GLY A 11 30.805 0.528 6.801 1.00 0.00 C ATOM 170 O GLY A 11 31.397 1.475 6.289 1.00 0.00 O ATOM 0 H GLY A 11 28.294 -0.258 7.679 1.00 0.00 H new ATOM 0 HA2 GLY A 11 30.030 -0.810 5.340 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.056 0.625 5.595 1.00 0.00 H new ATOM 174 N LEU A 12 31.076 0.066 8.023 1.00 0.00 N ATOM 175 CA LEU A 12 32.010 0.653 8.947 1.00 0.00 C ATOM 176 C LEU A 12 33.148 -0.349 9.262 1.00 0.00 C ATOM 177 O LEU A 12 34.209 -0.286 8.567 1.00 0.00 O ATOM 178 CB LEU A 12 31.239 1.083 10.232 1.00 0.00 C ATOM 179 CG LEU A 12 30.351 2.342 10.082 1.00 0.00 C ATOM 180 CD1 LEU A 12 29.620 2.643 11.405 1.00 0.00 C ATOM 181 CD2 LEU A 12 31.098 3.610 9.636 1.00 0.00 C ATOM 0 H LEU A 12 30.622 -0.766 8.399 1.00 0.00 H new ATOM 0 HA LEU A 12 32.474 1.537 8.510 1.00 0.00 H new ATOM 0 HB2 LEU A 12 30.611 0.252 10.554 1.00 0.00 H new ATOM 0 HB3 LEU A 12 31.963 1.262 11.027 1.00 0.00 H new ATOM 0 HG LEU A 12 29.650 2.095 9.285 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.000 3.531 11.284 1.00 0.00 H new ATOM 0 HD12 LEU A 12 28.991 1.795 11.674 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.352 2.817 12.194 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.394 4.439 9.559 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.868 3.855 10.368 1.00 0.00 H new ATOM 0 HD23 LEU A 12 31.562 3.436 8.665 1.00 0.00 H new HETATM 193 N NH2 A 13 33.001 -1.248 10.415 1.00 0.00 N TER 196 NH2 A 13