USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 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 Single : A 1 ILE N :NH3+ 169:sc= -0.208 (180deg=-0.316) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= -1.01 (180deg=-1.56) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 12.161 2.975 10.380 1.00 0.00 N ATOM 2 CA ILE A 1 13.440 2.582 9.713 1.00 0.00 C ATOM 3 C ILE A 1 14.096 1.464 10.465 1.00 0.00 C ATOM 4 O ILE A 1 14.234 1.539 11.680 1.00 0.00 O ATOM 5 CB ILE A 1 14.406 3.770 9.538 1.00 0.00 C ATOM 6 CG1 ILE A 1 14.561 4.765 10.723 1.00 0.00 C ATOM 7 CG2 ILE A 1 13.985 4.540 8.269 1.00 0.00 C ATOM 8 CD1 ILE A 1 15.639 4.407 11.756 1.00 0.00 C ATOM 0 H1 ILE A 1 11.812 3.863 9.966 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.453 2.226 10.241 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.327 3.110 11.398 1.00 0.00 H new ATOM 0 HA ILE A 1 13.189 2.236 8.710 1.00 0.00 H new ATOM 0 HB ILE A 1 15.394 3.315 9.472 1.00 0.00 H new ATOM 0 HG12 ILE A 1 14.785 5.752 10.318 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.603 4.842 11.237 1.00 0.00 H new ATOM 0 HG21 ILE A 1 14.653 5.388 8.120 1.00 0.00 H new ATOM 0 HG22 ILE A 1 14.042 3.877 7.406 1.00 0.00 H new ATOM 0 HG23 ILE A 1 12.962 4.899 8.384 1.00 0.00 H new ATOM 0 HD11 ILE A 1 15.661 5.167 12.537 1.00 0.00 H new ATOM 0 HD12 ILE A 1 15.411 3.438 12.199 1.00 0.00 H new ATOM 0 HD13 ILE A 1 16.612 4.362 11.266 1.00 0.00 H new ATOM 22 N LEU A 2 14.513 0.375 9.784 1.00 0.00 N ATOM 23 CA LEU A 2 15.216 -0.703 10.450 1.00 0.00 C ATOM 24 C LEU A 2 16.519 -1.026 9.756 1.00 0.00 C ATOM 25 O LEU A 2 17.550 -1.218 10.386 1.00 0.00 O ATOM 26 CB LEU A 2 14.305 -1.961 10.558 1.00 0.00 C ATOM 27 CG LEU A 2 13.707 -2.487 9.233 1.00 0.00 C ATOM 28 CD1 LEU A 2 14.506 -3.653 8.642 1.00 0.00 C ATOM 29 CD2 LEU A 2 12.249 -2.907 9.447 1.00 0.00 C ATOM 0 H LEU A 2 14.369 0.235 8.784 1.00 0.00 H new ATOM 0 HA LEU A 2 15.463 -0.373 11.459 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.883 -2.764 11.016 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.484 -1.732 11.237 1.00 0.00 H new ATOM 0 HG LEU A 2 13.758 -1.669 8.514 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.039 -3.980 7.713 1.00 0.00 H new ATOM 0 HD12 LEU A 2 15.527 -3.329 8.441 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.521 -4.480 9.351 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.835 -3.276 8.509 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.204 -3.695 10.199 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.669 -2.049 9.786 1.00 0.00 H new ATOM 41 N GLY A 3 16.544 -0.961 8.404 1.00 0.00 N ATOM 42 CA GLY A 3 17.752 -1.252 7.633 1.00 0.00 C ATOM 43 C GLY A 3 18.741 -0.137 7.660 1.00 0.00 C ATOM 44 O GLY A 3 19.883 -0.290 7.265 1.00 0.00 O ATOM 0 H GLY A 3 15.736 -0.709 7.835 1.00 0.00 H new ATOM 0 HA2 GLY A 3 18.219 -2.155 8.027 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.476 -1.461 6.599 1.00 0.00 H new ATOM 48 N THR A 4 18.330 1.034 8.171 1.00 0.00 N ATOM 49 CA THR A 4 19.207 2.179 8.350 1.00 0.00 C ATOM 50 C THR A 4 20.200 1.962 9.468 1.00 0.00 C ATOM 51 O THR A 4 21.402 2.006 9.241 1.00 0.00 O ATOM 52 CB THR A 4 18.433 3.458 8.634 1.00 0.00 C ATOM 53 OG1 THR A 4 17.374 3.594 7.700 1.00 0.00 O ATOM 54 CG2 THR A 4 19.308 4.697 8.473 1.00 0.00 C ATOM 0 H THR A 4 17.370 1.204 8.471 1.00 0.00 H new ATOM 0 HA THR A 4 19.741 2.286 7.406 1.00 0.00 H new ATOM 0 HB THR A 4 18.071 3.385 9.659 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.877 4.418 7.887 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.718 5.589 8.684 1.00 0.00 H new ATOM 0 HG22 THR A 4 20.146 4.643 9.168 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.686 4.746 7.452 1.00 0.00 H new ATOM 62 N ILE A 5 19.758 1.645 10.705 1.00 0.00 N ATOM 63 CA ILE A 5 20.639 1.459 11.865 1.00 0.00 C ATOM 64 C ILE A 5 21.516 0.227 11.680 1.00 0.00 C ATOM 65 O ILE A 5 22.712 0.236 11.913 1.00 0.00 O ATOM 66 CB ILE A 5 19.854 1.427 13.178 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.930 2.659 13.328 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.823 1.369 14.386 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.704 2.389 14.204 1.00 0.00 C ATOM 0 H ILE A 5 18.770 1.511 10.922 1.00 0.00 H new ATOM 0 HA ILE A 5 21.300 2.323 11.930 1.00 0.00 H new ATOM 0 HB ILE A 5 19.233 0.532 13.157 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.500 3.483 13.756 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.599 2.980 12.340 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.249 1.347 15.312 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.436 0.471 14.318 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.466 2.249 14.379 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.097 3.292 14.269 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.113 1.586 13.765 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.028 2.097 15.203 1.00 0.00 H new ATOM 81 N LEU A 6 20.917 -0.858 11.152 1.00 0.00 N ATOM 82 CA LEU A 6 21.623 -2.054 10.723 1.00 0.00 C ATOM 83 C LEU A 6 22.628 -1.837 9.580 1.00 0.00 C ATOM 84 O LEU A 6 23.702 -2.434 9.577 1.00 0.00 O ATOM 85 CB LEU A 6 20.570 -3.135 10.371 1.00 0.00 C ATOM 86 CG LEU A 6 20.010 -3.850 11.624 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.572 -4.356 11.428 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.891 -5.028 12.042 1.00 0.00 C ATOM 0 H LEU A 6 19.908 -0.916 11.014 1.00 0.00 H new ATOM 0 HA LEU A 6 22.251 -2.381 11.552 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.749 -2.672 9.824 1.00 0.00 H new ATOM 0 HB3 LEU A 6 21.020 -3.873 9.707 1.00 0.00 H new ATOM 0 HG LEU A 6 20.007 -3.095 12.410 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.232 -4.849 12.339 1.00 0.00 H new ATOM 0 HD12 LEU A 6 17.917 -3.514 11.205 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.545 -5.065 10.601 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.466 -5.505 12.925 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.942 -5.751 11.228 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.894 -4.669 12.271 1.00 0.00 H new ATOM 100 N GLY A 7 22.308 -0.992 8.580 1.00 0.00 N ATOM 101 CA GLY A 7 23.144 -0.712 7.424 1.00 0.00 C ATOM 102 C GLY A 7 24.218 0.330 7.637 1.00 0.00 C ATOM 103 O GLY A 7 25.125 0.475 6.827 1.00 0.00 O ATOM 0 H GLY A 7 21.429 -0.475 8.566 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.620 -1.640 7.108 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.504 -0.387 6.604 1.00 0.00 H new ATOM 107 N LEU A 8 24.172 1.048 8.764 1.00 0.00 N ATOM 108 CA LEU A 8 25.190 1.999 9.163 1.00 0.00 C ATOM 109 C LEU A 8 26.203 1.353 10.068 1.00 0.00 C ATOM 110 O LEU A 8 27.131 2.004 10.527 1.00 0.00 O ATOM 111 CB LEU A 8 24.570 3.119 10.019 1.00 0.00 C ATOM 112 CG LEU A 8 23.715 4.101 9.220 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.677 4.677 10.178 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.596 5.165 8.546 1.00 0.00 C ATOM 0 H LEU A 8 23.405 0.975 9.432 1.00 0.00 H new ATOM 0 HA LEU A 8 25.640 2.373 8.243 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.957 2.670 10.800 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.369 3.668 10.517 1.00 0.00 H new ATOM 0 HG LEU A 8 23.194 3.609 8.399 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.044 5.386 9.645 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.063 3.870 10.577 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.182 5.187 10.998 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.967 5.854 7.982 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.147 5.717 9.308 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.299 4.680 7.870 1.00 0.00 H new ATOM 126 N LEU A 9 26.020 0.053 10.342 1.00 0.00 N ATOM 127 CA LEU A 9 26.925 -0.670 11.198 1.00 0.00 C ATOM 128 C LEU A 9 27.619 -1.763 10.429 1.00 0.00 C ATOM 129 O LEU A 9 28.819 -1.993 10.560 1.00 0.00 O ATOM 130 CB LEU A 9 26.145 -1.331 12.335 1.00 0.00 C ATOM 131 CG LEU A 9 27.082 -2.086 13.293 1.00 0.00 C ATOM 132 CD1 LEU A 9 28.104 -1.108 13.893 1.00 0.00 C ATOM 133 CD2 LEU A 9 26.275 -2.835 14.356 1.00 0.00 C ATOM 0 H LEU A 9 25.249 -0.505 9.975 1.00 0.00 H new ATOM 0 HA LEU A 9 27.656 0.038 11.588 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.591 -0.572 12.888 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.411 -2.023 11.921 1.00 0.00 H new ATOM 0 HG LEU A 9 27.642 -2.843 12.744 1.00 0.00 H new ATOM 0 HD11 LEU A 9 28.767 -1.645 14.571 1.00 0.00 H new ATOM 0 HD12 LEU A 9 28.691 -0.659 13.092 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.580 -0.325 14.442 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.955 -3.363 15.024 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.681 -2.124 14.930 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.613 -3.553 13.872 1.00 0.00 H new ATOM 145 N LYS A 10 26.886 -2.412 9.523 1.00 0.00 N ATOM 146 CA LYS A 10 27.457 -3.432 8.675 1.00 0.00 C ATOM 147 C LYS A 10 28.015 -2.777 7.440 1.00 0.00 C ATOM 148 O LYS A 10 28.487 -3.444 6.518 1.00 0.00 O ATOM 149 CB LYS A 10 26.347 -4.431 8.298 1.00 0.00 C ATOM 150 CG LYS A 10 25.877 -5.197 9.538 1.00 0.00 C ATOM 151 CD LYS A 10 24.561 -5.914 9.289 1.00 0.00 C ATOM 152 CE LYS A 10 24.050 -6.551 10.567 1.00 0.00 C ATOM 153 NZ LYS A 10 22.720 -7.067 10.289 1.00 0.00 N ATOM 0 H LYS A 10 25.893 -2.241 9.366 1.00 0.00 H new ATOM 0 HA LYS A 10 28.259 -3.962 9.189 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.507 -3.900 7.850 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.717 -5.131 7.549 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.637 -5.922 9.828 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.762 -4.505 10.372 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.823 -5.209 8.908 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.696 -6.679 8.524 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.714 -7.353 10.889 1.00 0.00 H new ATOM 0 HE3 LYS A 10 24.018 -5.820 11.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 22.249 -7.312 11.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.164 -6.343 9.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.795 -7.916 9.693 1.00 0.00 H new ATOM 167 N GLY A 11 27.977 -1.426 7.430 1.00 0.00 N ATOM 168 CA GLY A 11 28.453 -0.552 6.392 1.00 0.00 C ATOM 169 C GLY A 11 29.676 0.276 6.706 1.00 0.00 C ATOM 170 O GLY A 11 29.839 1.350 6.117 1.00 0.00 O ATOM 0 H GLY A 11 27.581 -0.904 8.212 1.00 0.00 H new ATOM 0 HA2 GLY A 11 28.669 -1.157 5.511 1.00 0.00 H new ATOM 0 HA3 GLY A 11 27.644 0.126 6.122 1.00 0.00 H new ATOM 174 N LEU A 12 30.528 -0.147 7.661 1.00 0.00 N ATOM 175 CA LEU A 12 31.634 0.650 8.185 1.00 0.00 C ATOM 176 C LEU A 12 33.083 0.131 7.881 1.00 0.00 C ATOM 177 O LEU A 12 33.344 -0.320 6.744 1.00 0.00 O ATOM 178 CB LEU A 12 31.506 0.716 9.721 1.00 0.00 C ATOM 179 CG LEU A 12 30.292 1.489 10.266 1.00 0.00 C ATOM 180 CD1 LEU A 12 30.212 1.263 11.782 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.323 2.982 9.922 1.00 0.00 C ATOM 0 H LEU A 12 30.458 -1.069 8.091 1.00 0.00 H new ATOM 0 HA LEU A 12 31.538 1.609 7.675 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.465 -0.303 10.106 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.411 1.172 10.122 1.00 0.00 H new ATOM 0 HG LEU A 12 29.395 1.104 9.781 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.356 1.804 12.186 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.097 0.198 11.986 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.126 1.626 12.253 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.440 3.469 10.335 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.219 3.435 10.347 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.333 3.106 8.839 1.00 0.00 H new HETATM 193 N NH2 A 13 34.103 0.254 8.934 1.00 0.00 N TER 196 NH2 A 13