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 Single : A 1 ILE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -168:sc=-0.00862 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 12.325 2.812 10.827 1.00 0.00 N ATOM 2 CA ILE A 1 13.582 2.575 10.070 1.00 0.00 C ATOM 3 C ILE A 1 14.403 1.449 10.659 1.00 0.00 C ATOM 4 O ILE A 1 15.068 1.635 11.671 1.00 0.00 O ATOM 5 CB ILE A 1 14.433 3.842 9.942 1.00 0.00 C ATOM 6 CG1 ILE A 1 14.641 4.631 11.268 1.00 0.00 C ATOM 7 CG2 ILE A 1 13.842 4.742 8.839 1.00 0.00 C ATOM 8 CD1 ILE A 1 16.015 5.293 11.309 1.00 0.00 C ATOM 0 H1 ILE A 1 11.796 3.592 10.387 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.744 1.949 10.814 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.554 3.061 11.811 1.00 0.00 H new ATOM 0 HA ILE A 1 13.272 2.277 9.068 1.00 0.00 H new ATOM 0 HB ILE A 1 15.436 3.514 9.669 1.00 0.00 H new ATOM 0 HG12 ILE A 1 13.866 5.391 11.367 1.00 0.00 H new ATOM 0 HG13 ILE A 1 14.535 3.955 12.116 1.00 0.00 H new ATOM 0 HG21 ILE A 1 14.445 5.645 8.745 1.00 0.00 H new ATOM 0 HG22 ILE A 1 13.843 4.204 7.891 1.00 0.00 H new ATOM 0 HG23 ILE A 1 12.819 5.014 9.100 1.00 0.00 H new ATOM 0 HD11 ILE A 1 16.129 5.836 12.247 1.00 0.00 H new ATOM 0 HD12 ILE A 1 16.789 4.529 11.235 1.00 0.00 H new ATOM 0 HD13 ILE A 1 16.109 5.987 10.474 1.00 0.00 H new ATOM 22 N LEU A 2 14.375 0.245 10.066 1.00 0.00 N ATOM 23 CA LEU A 2 15.157 -0.852 10.602 1.00 0.00 C ATOM 24 C LEU A 2 16.386 -1.123 9.756 1.00 0.00 C ATOM 25 O LEU A 2 17.446 -1.425 10.278 1.00 0.00 O ATOM 26 CB LEU A 2 14.325 -2.149 10.761 1.00 0.00 C ATOM 27 CG LEU A 2 13.284 -2.051 11.900 1.00 0.00 C ATOM 28 CD1 LEU A 2 11.949 -1.429 11.458 1.00 0.00 C ATOM 29 CD2 LEU A 2 13.018 -3.442 12.519 1.00 0.00 C ATOM 0 H LEU A 2 13.829 0.021 9.234 1.00 0.00 H new ATOM 0 HA LEU A 2 15.477 -0.540 11.596 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.813 -2.365 9.823 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.996 -2.985 10.958 1.00 0.00 H new ATOM 0 HG LEU A 2 13.722 -1.385 12.643 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.266 -1.391 12.307 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.123 -0.419 11.087 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.510 -2.035 10.666 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.283 -3.350 13.318 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.637 -4.115 11.751 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.947 -3.843 12.925 1.00 0.00 H new ATOM 41 N GLY A 3 16.309 -0.924 8.414 1.00 0.00 N ATOM 42 CA GLY A 3 17.469 -1.174 7.555 1.00 0.00 C ATOM 43 C GLY A 3 18.520 -0.103 7.621 1.00 0.00 C ATOM 44 O GLY A 3 19.658 -0.304 7.200 1.00 0.00 O ATOM 0 H GLY A 3 15.474 -0.600 7.925 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.918 -2.127 7.836 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.130 -1.273 6.524 1.00 0.00 H new ATOM 48 N THR A 4 18.198 1.078 8.185 1.00 0.00 N ATOM 49 CA THR A 4 19.120 2.202 8.256 1.00 0.00 C ATOM 50 C THR A 4 20.176 2.031 9.323 1.00 0.00 C ATOM 51 O THR A 4 21.366 2.104 9.053 1.00 0.00 O ATOM 52 CB THR A 4 18.419 3.519 8.524 1.00 0.00 C ATOM 53 OG1 THR A 4 17.211 3.606 7.786 1.00 0.00 O ATOM 54 CG2 THR A 4 19.286 4.715 8.109 1.00 0.00 C ATOM 0 H THR A 4 17.287 1.268 8.602 1.00 0.00 H new ATOM 0 HA THR A 4 19.588 2.222 7.272 1.00 0.00 H new ATOM 0 HB THR A 4 18.224 3.550 9.596 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.773 4.462 7.974 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.751 5.642 8.316 1.00 0.00 H new ATOM 0 HG22 THR A 4 20.219 4.701 8.673 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.505 4.653 7.043 1.00 0.00 H new ATOM 62 N ILE A 5 19.775 1.769 10.584 1.00 0.00 N ATOM 63 CA ILE A 5 20.701 1.654 11.716 1.00 0.00 C ATOM 64 C ILE A 5 21.560 0.408 11.569 1.00 0.00 C ATOM 65 O ILE A 5 22.775 0.420 11.773 1.00 0.00 O ATOM 66 CB ILE A 5 19.954 1.713 13.044 1.00 0.00 C ATOM 67 CG1 ILE A 5 19.046 2.967 13.139 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.961 1.717 14.223 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.758 2.706 13.925 1.00 0.00 C ATOM 0 H ILE A 5 18.797 1.632 10.840 1.00 0.00 H new ATOM 0 HA ILE A 5 21.378 2.509 11.713 1.00 0.00 H new ATOM 0 HB ILE A 5 19.320 0.828 13.100 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.600 3.776 13.615 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.792 3.303 12.134 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.417 1.759 15.166 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.562 0.808 14.191 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.613 2.586 14.141 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.162 3.618 13.959 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.187 1.917 13.436 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.007 2.397 14.940 1.00 0.00 H new ATOM 81 N LEU A 6 20.940 -0.698 11.106 1.00 0.00 N ATOM 82 CA LEU A 6 21.595 -1.938 10.743 1.00 0.00 C ATOM 83 C LEU A 6 22.571 -1.816 9.564 1.00 0.00 C ATOM 84 O LEU A 6 23.670 -2.349 9.586 1.00 0.00 O ATOM 85 CB LEU A 6 20.471 -2.976 10.444 1.00 0.00 C ATOM 86 CG LEU A 6 20.449 -4.189 11.403 1.00 0.00 C ATOM 87 CD1 LEU A 6 19.033 -4.786 11.488 1.00 0.00 C ATOM 88 CD2 LEU A 6 21.450 -5.250 10.953 1.00 0.00 C ATOM 0 H LEU A 6 19.929 -0.736 10.976 1.00 0.00 H new ATOM 0 HA LEU A 6 22.225 -2.254 11.574 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.506 -2.472 10.493 1.00 0.00 H new ATOM 0 HB3 LEU A 6 20.590 -3.338 9.423 1.00 0.00 H new ATOM 0 HG LEU A 6 20.738 -3.844 12.396 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.038 -5.638 12.167 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.341 -4.030 11.859 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.716 -5.113 10.498 1.00 0.00 H new ATOM 0 HD21 LEU A 6 21.419 -6.095 11.641 1.00 0.00 H new ATOM 0 HD22 LEU A 6 21.194 -5.590 9.949 1.00 0.00 H new ATOM 0 HD23 LEU A 6 22.453 -4.824 10.947 1.00 0.00 H new ATOM 100 N GLY A 7 22.197 -1.069 8.503 1.00 0.00 N ATOM 101 CA GLY A 7 23.025 -0.864 7.316 1.00 0.00 C ATOM 102 C GLY A 7 24.103 0.180 7.464 1.00 0.00 C ATOM 103 O GLY A 7 25.018 0.258 6.665 1.00 0.00 O ATOM 0 H GLY A 7 21.298 -0.589 8.456 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.492 -1.812 7.049 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.379 -0.582 6.485 1.00 0.00 H new ATOM 107 N LEU A 8 24.039 0.985 8.541 1.00 0.00 N ATOM 108 CA LEU A 8 25.079 1.927 8.902 1.00 0.00 C ATOM 109 C LEU A 8 26.049 1.304 9.885 1.00 0.00 C ATOM 110 O LEU A 8 26.980 1.963 10.345 1.00 0.00 O ATOM 111 CB LEU A 8 24.463 3.151 9.637 1.00 0.00 C ATOM 112 CG LEU A 8 23.719 4.132 8.726 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.832 5.037 9.596 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.681 4.896 7.811 1.00 0.00 C ATOM 0 H LEU A 8 23.247 0.988 9.184 1.00 0.00 H new ATOM 0 HA LEU A 8 25.580 2.217 7.979 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.774 2.791 10.401 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.259 3.687 10.153 1.00 0.00 H new ATOM 0 HG LEU A 8 23.067 3.589 8.042 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.296 5.741 8.960 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.116 4.425 10.145 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.455 5.587 10.302 1.00 0.00 H new ATOM 0 HD21 LEU A 8 24.116 5.582 7.180 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.389 5.461 8.418 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.224 4.190 7.183 1.00 0.00 H new ATOM 126 N LEU A 9 25.833 0.021 10.221 1.00 0.00 N ATOM 127 CA LEU A 9 26.683 -0.702 11.125 1.00 0.00 C ATOM 128 C LEU A 9 27.431 -1.789 10.398 1.00 0.00 C ATOM 129 O LEU A 9 28.610 -2.055 10.632 1.00 0.00 O ATOM 130 CB LEU A 9 25.817 -1.381 12.209 1.00 0.00 C ATOM 131 CG LEU A 9 26.632 -2.200 13.216 1.00 0.00 C ATOM 132 CD1 LEU A 9 27.631 -1.303 13.918 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.738 -2.901 14.241 1.00 0.00 C ATOM 0 H LEU A 9 25.054 -0.529 9.860 1.00 0.00 H new ATOM 0 HA LEU A 9 27.387 0.004 11.565 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.254 -0.617 12.745 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.089 -2.033 11.726 1.00 0.00 H new ATOM 0 HG LEU A 9 27.162 -2.976 12.663 1.00 0.00 H new ATOM 0 HD11 LEU A 9 28.208 -1.890 14.633 1.00 0.00 H new ATOM 0 HD12 LEU A 9 28.305 -0.863 13.183 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.100 -0.510 14.444 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.357 -3.470 14.935 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.164 -2.156 14.793 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.055 -3.577 13.726 1.00 0.00 H new ATOM 145 N LYS A 10 26.776 -2.424 9.415 1.00 0.00 N ATOM 146 CA LYS A 10 27.388 -3.460 8.602 1.00 0.00 C ATOM 147 C LYS A 10 28.065 -2.842 7.395 1.00 0.00 C ATOM 148 O LYS A 10 28.399 -3.539 6.431 1.00 0.00 O ATOM 149 CB LYS A 10 26.306 -4.503 8.224 1.00 0.00 C ATOM 150 CG LYS A 10 25.884 -5.295 9.475 1.00 0.00 C ATOM 151 CD LYS A 10 24.700 -6.239 9.250 1.00 0.00 C ATOM 152 CE LYS A 10 24.338 -7.032 10.514 1.00 0.00 C ATOM 153 NZ LYS A 10 25.419 -7.984 10.842 1.00 0.00 N ATOM 0 H LYS A 10 25.806 -2.226 9.169 1.00 0.00 H new ATOM 0 HA LYS A 10 28.168 -3.979 9.159 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.440 -4.002 7.791 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.693 -5.183 7.465 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.736 -5.876 9.828 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.628 -4.592 10.267 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.834 -5.661 8.926 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.940 -6.933 8.445 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.179 -6.349 11.348 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.403 -7.570 10.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.086 -8.651 11.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 25.691 -8.509 9.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 26.243 -7.463 11.204 1.00 0.00 H new ATOM 167 N GLY A 11 28.311 -1.514 7.468 1.00 0.00 N ATOM 168 CA GLY A 11 28.928 -0.687 6.441 1.00 0.00 C ATOM 169 C GLY A 11 29.914 0.293 6.959 1.00 0.00 C ATOM 170 O GLY A 11 29.837 1.484 6.649 1.00 0.00 O ATOM 0 H GLY A 11 28.065 -0.974 8.297 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.423 -1.335 5.717 1.00 0.00 H new ATOM 0 HA3 GLY A 11 28.146 -0.149 5.905 1.00 0.00 H new ATOM 174 N LEU A 12 30.861 -0.185 7.785 1.00 0.00 N ATOM 175 CA LEU A 12 31.850 0.640 8.430 1.00 0.00 C ATOM 176 C LEU A 12 33.321 0.205 8.118 1.00 0.00 C ATOM 177 O LEU A 12 33.694 0.140 6.930 1.00 0.00 O ATOM 178 CB LEU A 12 31.616 0.595 9.957 1.00 0.00 C ATOM 179 CG LEU A 12 30.345 1.303 10.455 1.00 0.00 C ATOM 180 CD1 LEU A 12 30.167 1.036 11.952 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.355 2.814 10.174 1.00 0.00 C ATOM 0 H LEU A 12 30.946 -1.175 8.015 1.00 0.00 H new ATOM 0 HA LEU A 12 31.733 1.650 8.038 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.575 -0.448 10.270 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.478 1.043 10.452 1.00 0.00 H new ATOM 0 HG LEU A 12 29.501 0.893 9.900 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.266 1.537 12.306 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.076 -0.037 12.122 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.032 1.417 12.495 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.433 3.260 10.548 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.208 3.272 10.675 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.431 2.984 9.100 1.00 0.00 H new HETATM 193 N NH2 A 13 34.235 -0.038 9.243 1.00 0.00 N TER 196 NH2 A 13