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+ -166:sc= 0.273 (180deg=-0.831) USER MOD Set 1.2: A 4 THR OG1 : rot -170:sc= 0.853 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 13.793 3.386 9.675 1.00 0.00 N ATOM 2 CA ILE A 1 14.018 2.967 11.103 1.00 0.00 C ATOM 3 C ILE A 1 14.931 1.761 11.247 1.00 0.00 C ATOM 4 O ILE A 1 16.141 1.946 11.124 1.00 0.00 O ATOM 5 CB ILE A 1 12.690 2.865 11.849 1.00 0.00 C ATOM 6 CG1 ILE A 1 11.641 1.951 11.190 1.00 0.00 C ATOM 7 CG2 ILE A 1 12.082 4.284 11.981 1.00 0.00 C ATOM 8 CD1 ILE A 1 11.226 0.773 12.074 1.00 0.00 C ATOM 0 H1 ILE A 1 13.368 4.335 9.655 1.00 0.00 H new ATOM 0 H2 ILE A 1 14.702 3.403 9.171 1.00 0.00 H new ATOM 0 H3 ILE A 1 13.153 2.710 9.211 1.00 0.00 H new ATOM 0 HA ILE A 1 14.585 3.756 11.598 1.00 0.00 H new ATOM 0 HB ILE A 1 12.926 2.414 12.813 1.00 0.00 H new ATOM 0 HG12 ILE A 1 10.758 2.541 10.944 1.00 0.00 H new ATOM 0 HG13 ILE A 1 12.041 1.569 10.251 1.00 0.00 H new ATOM 0 HG21 ILE A 1 11.132 4.225 12.513 1.00 0.00 H new ATOM 0 HG22 ILE A 1 12.769 4.924 12.535 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.917 4.703 10.988 1.00 0.00 H new ATOM 0 HD11 ILE A 1 10.485 0.169 11.551 1.00 0.00 H new ATOM 0 HD12 ILE A 1 12.100 0.161 12.299 1.00 0.00 H new ATOM 0 HD13 ILE A 1 10.797 1.149 13.003 1.00 0.00 H new ATOM 22 N LEU A 2 14.443 0.517 11.479 1.00 0.00 N ATOM 23 CA LEU A 2 15.263 -0.658 11.734 1.00 0.00 C ATOM 24 C LEU A 2 16.220 -0.981 10.605 1.00 0.00 C ATOM 25 O LEU A 2 17.438 -1.065 10.803 1.00 0.00 O ATOM 26 CB LEU A 2 14.343 -1.890 11.936 1.00 0.00 C ATOM 27 CG LEU A 2 13.568 -1.902 13.266 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.359 -2.843 13.156 1.00 0.00 C ATOM 29 CD2 LEU A 2 14.464 -2.309 14.455 1.00 0.00 C ATOM 0 H LEU A 2 13.443 0.315 11.491 1.00 0.00 H new ATOM 0 HA LEU A 2 15.853 -0.433 12.622 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.628 -1.931 11.114 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.950 -2.793 11.876 1.00 0.00 H new ATOM 0 HG LEU A 2 13.221 -0.887 13.459 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.814 -2.847 14.100 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.701 -2.498 12.359 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.703 -3.852 12.931 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.876 -2.304 15.373 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.862 -3.309 14.285 1.00 0.00 H new ATOM 0 HD23 LEU A 2 15.288 -1.602 14.548 1.00 0.00 H new ATOM 41 N GLY A 3 15.718 -1.067 9.351 1.00 0.00 N ATOM 42 CA GLY A 3 16.551 -1.326 8.173 1.00 0.00 C ATOM 43 C GLY A 3 17.571 -0.245 7.887 1.00 0.00 C ATOM 44 O GLY A 3 18.623 -0.508 7.320 1.00 0.00 O ATOM 0 H GLY A 3 14.727 -0.958 9.137 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.071 -2.274 8.311 1.00 0.00 H new ATOM 0 HA3 GLY A 3 15.905 -1.440 7.303 1.00 0.00 H new ATOM 48 N THR A 4 17.276 0.995 8.304 1.00 0.00 N ATOM 49 CA THR A 4 18.182 2.134 8.160 1.00 0.00 C ATOM 50 C THR A 4 19.431 2.002 8.997 1.00 0.00 C ATOM 51 O THR A 4 20.543 2.182 8.513 1.00 0.00 O ATOM 52 CB THR A 4 17.540 3.462 8.570 1.00 0.00 C ATOM 53 OG1 THR A 4 16.191 3.566 8.091 1.00 0.00 O ATOM 54 CG2 THR A 4 18.323 4.655 7.996 1.00 0.00 C ATOM 0 H THR A 4 16.392 1.233 8.754 1.00 0.00 H new ATOM 0 HA THR A 4 18.426 2.133 7.098 1.00 0.00 H new ATOM 0 HB THR A 4 17.553 3.484 9.660 1.00 0.00 H new ATOM 0 HG1 THR A 4 15.864 4.479 8.230 1.00 0.00 H new ATOM 0 HG21 THR A 4 17.845 5.585 8.303 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.347 4.632 8.370 1.00 0.00 H new ATOM 0 HG23 THR A 4 18.333 4.594 6.908 1.00 0.00 H new ATOM 62 N ILE A 5 19.270 1.661 10.297 1.00 0.00 N ATOM 63 CA ILE A 5 20.379 1.527 11.245 1.00 0.00 C ATOM 64 C ILE A 5 21.157 0.254 10.986 1.00 0.00 C ATOM 65 O ILE A 5 22.382 0.225 11.037 1.00 0.00 O ATOM 66 CB ILE A 5 19.895 1.651 12.699 1.00 0.00 C ATOM 67 CG1 ILE A 5 19.075 2.954 12.887 1.00 0.00 C ATOM 68 CG2 ILE A 5 21.116 1.634 13.650 1.00 0.00 C ATOM 69 CD1 ILE A 5 18.363 3.045 14.240 1.00 0.00 C ATOM 0 H ILE A 5 18.357 1.472 10.711 1.00 0.00 H new ATOM 0 HA ILE A 5 21.070 2.355 11.087 1.00 0.00 H new ATOM 0 HB ILE A 5 19.247 0.807 12.936 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.741 3.810 12.779 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.334 3.024 12.091 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.775 1.722 14.682 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.661 0.698 13.526 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.774 2.470 13.413 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.811 3.983 14.298 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.671 2.209 14.344 1.00 0.00 H new ATOM 0 HD13 ILE A 5 19.100 3.008 15.042 1.00 0.00 H new ATOM 81 N LEU A 6 20.449 -0.826 10.613 1.00 0.00 N ATOM 82 CA LEU A 6 20.999 -2.132 10.294 1.00 0.00 C ATOM 83 C LEU A 6 21.964 -2.121 9.104 1.00 0.00 C ATOM 84 O LEU A 6 22.891 -2.929 9.030 1.00 0.00 O ATOM 85 CB LEU A 6 19.802 -3.100 10.113 1.00 0.00 C ATOM 86 CG LEU A 6 20.074 -4.610 10.238 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.836 -5.303 10.836 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.412 -5.258 8.898 1.00 0.00 C ATOM 0 H LEU A 6 19.433 -0.799 10.525 1.00 0.00 H new ATOM 0 HA LEU A 6 21.632 -2.474 11.113 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.043 -2.835 10.849 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.370 -2.918 9.129 1.00 0.00 H new ATOM 0 HG LEU A 6 20.940 -4.731 10.889 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.026 -6.373 10.926 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.627 -4.888 11.822 1.00 0.00 H new ATOM 0 HD13 LEU A 6 17.978 -5.140 10.184 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.595 -6.323 9.044 1.00 0.00 H new ATOM 0 HD22 LEU A 6 19.578 -5.124 8.209 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.305 -4.791 8.483 1.00 0.00 H new ATOM 100 N GLY A 7 21.765 -1.213 8.121 1.00 0.00 N ATOM 101 CA GLY A 7 22.726 -0.995 7.038 1.00 0.00 C ATOM 102 C GLY A 7 23.909 -0.123 7.366 1.00 0.00 C ATOM 103 O GLY A 7 24.915 -0.144 6.676 1.00 0.00 O ATOM 0 H GLY A 7 20.937 -0.620 8.064 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.097 -1.965 6.708 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.197 -0.552 6.194 1.00 0.00 H new ATOM 107 N LEU A 8 23.853 0.663 8.460 1.00 0.00 N ATOM 108 CA LEU A 8 24.890 1.624 8.820 1.00 0.00 C ATOM 109 C LEU A 8 25.868 1.039 9.804 1.00 0.00 C ATOM 110 O LEU A 8 26.712 1.731 10.356 1.00 0.00 O ATOM 111 CB LEU A 8 24.262 2.875 9.488 1.00 0.00 C ATOM 112 CG LEU A 8 23.395 3.728 8.553 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.471 4.612 9.399 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.245 4.547 7.568 1.00 0.00 C ATOM 0 H LEU A 8 23.075 0.641 9.119 1.00 0.00 H new ATOM 0 HA LEU A 8 25.404 1.889 7.896 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.654 2.553 10.333 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.062 3.497 9.889 1.00 0.00 H new ATOM 0 HG LEU A 8 22.783 3.071 7.935 1.00 0.00 H new ATOM 0 HD11 LEU A 8 21.850 5.222 8.743 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.833 3.983 10.020 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.072 5.260 10.037 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.591 5.136 6.925 1.00 0.00 H new ATOM 0 HD22 LEU A 8 24.904 5.214 8.124 1.00 0.00 H new ATOM 0 HD23 LEU A 8 24.844 3.872 6.956 1.00 0.00 H new ATOM 126 N LEU A 9 25.776 -0.278 10.054 1.00 0.00 N ATOM 127 CA LEU A 9 26.602 -0.974 11.014 1.00 0.00 C ATOM 128 C LEU A 9 27.390 -2.073 10.321 1.00 0.00 C ATOM 129 O LEU A 9 27.738 -3.100 10.900 1.00 0.00 O ATOM 130 CB LEU A 9 25.705 -1.539 12.126 1.00 0.00 C ATOM 131 CG LEU A 9 26.443 -1.690 13.463 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.609 -0.327 14.165 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.714 -2.670 14.373 1.00 0.00 C ATOM 0 H LEU A 9 25.109 -0.886 9.578 1.00 0.00 H new ATOM 0 HA LEU A 9 27.320 -0.287 11.461 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.845 -0.883 12.262 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.319 -2.510 11.817 1.00 0.00 H new ATOM 0 HG LEU A 9 27.437 -2.085 13.251 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.135 -0.466 15.109 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.182 0.344 13.525 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.627 0.105 14.357 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.254 -2.762 15.315 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.705 -2.305 14.567 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.660 -3.645 13.889 1.00 0.00 H new ATOM 145 N LYS A 10 27.622 -1.897 9.006 1.00 0.00 N ATOM 146 CA LYS A 10 28.206 -2.935 8.164 1.00 0.00 C ATOM 147 C LYS A 10 29.154 -2.388 7.111 1.00 0.00 C ATOM 148 O LYS A 10 29.937 -3.130 6.539 1.00 0.00 O ATOM 149 CB LYS A 10 27.073 -3.640 7.392 1.00 0.00 C ATOM 150 CG LYS A 10 26.136 -4.501 8.235 1.00 0.00 C ATOM 151 CD LYS A 10 25.034 -5.060 7.347 1.00 0.00 C ATOM 152 CE LYS A 10 24.091 -5.968 8.099 1.00 0.00 C ATOM 153 NZ LYS A 10 23.096 -6.488 7.152 1.00 0.00 N ATOM 0 H LYS A 10 27.408 -1.033 8.508 1.00 0.00 H new ATOM 0 HA LYS A 10 28.758 -3.598 8.830 1.00 0.00 H new ATOM 0 HB2 LYS A 10 26.479 -2.882 6.881 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.519 -4.268 6.621 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.692 -5.315 8.701 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.704 -3.907 9.041 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.469 -4.236 6.911 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.482 -5.611 6.520 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.641 -6.788 8.560 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.599 -5.422 8.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 22.436 -7.117 7.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.569 -5.696 6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 23.578 -7.020 6.399 1.00 0.00 H new ATOM 167 N GLY A 11 29.086 -1.070 6.811 1.00 0.00 N ATOM 168 CA GLY A 11 29.948 -0.430 5.821 1.00 0.00 C ATOM 169 C GLY A 11 31.054 0.378 6.437 1.00 0.00 C ATOM 170 O GLY A 11 31.662 1.212 5.762 1.00 0.00 O ATOM 0 H GLY A 11 28.428 -0.430 7.255 1.00 0.00 H new ATOM 0 HA2 GLY A 11 30.381 -1.195 5.176 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.343 0.218 5.186 1.00 0.00 H new ATOM 174 N LEU A 12 31.322 0.216 7.752 1.00 0.00 N ATOM 175 CA LEU A 12 32.223 1.098 8.450 1.00 0.00 C ATOM 176 C LEU A 12 33.152 0.358 9.469 1.00 0.00 C ATOM 177 O LEU A 12 34.393 0.673 9.460 1.00 0.00 O ATOM 178 CB LEU A 12 31.485 2.344 9.028 1.00 0.00 C ATOM 179 CG LEU A 12 30.111 2.190 9.732 1.00 0.00 C ATOM 180 CD1 LEU A 12 30.155 1.618 11.156 1.00 0.00 C ATOM 181 CD2 LEU A 12 29.445 3.587 9.794 1.00 0.00 C ATOM 0 H LEU A 12 30.918 -0.521 8.331 1.00 0.00 H new ATOM 0 HA LEU A 12 32.919 1.492 7.709 1.00 0.00 H new ATOM 0 HB2 LEU A 12 32.161 2.816 9.741 1.00 0.00 H new ATOM 0 HB3 LEU A 12 31.348 3.047 8.206 1.00 0.00 H new ATOM 0 HG LEU A 12 29.553 1.465 9.140 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.142 1.553 11.553 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.601 0.624 11.135 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.753 2.271 11.792 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.475 3.506 10.285 1.00 0.00 H new ATOM 0 HD22 LEU A 12 30.082 4.269 10.357 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.308 3.970 8.783 1.00 0.00 H new HETATM 193 N NH2 A 13 32.583 -0.660 10.364 1.00 0.00 N TER 196 NH2 A 13