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+ 146:sc= -0.0301 (180deg=-0.0717) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= -0.177 (180deg=-0.177) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 11.830 2.669 11.372 1.00 0.00 N ATOM 2 CA ILE A 1 13.063 2.484 10.562 1.00 0.00 C ATOM 3 C ILE A 1 14.010 1.550 11.251 1.00 0.00 C ATOM 4 O ILE A 1 14.589 1.858 12.294 1.00 0.00 O ATOM 5 CB ILE A 1 13.728 3.780 10.056 1.00 0.00 C ATOM 6 CG1 ILE A 1 14.046 4.879 11.105 1.00 0.00 C ATOM 7 CG2 ILE A 1 12.837 4.351 8.930 1.00 0.00 C ATOM 8 CD1 ILE A 1 15.452 4.795 11.723 1.00 0.00 C ATOM 0 H1 ILE A 1 11.479 3.641 11.252 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.103 1.996 11.056 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.045 2.500 12.375 1.00 0.00 H new ATOM 0 HA ILE A 1 12.741 2.015 9.632 1.00 0.00 H new ATOM 0 HB ILE A 1 14.721 3.487 9.716 1.00 0.00 H new ATOM 0 HG12 ILE A 1 13.929 5.855 10.634 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.309 4.821 11.906 1.00 0.00 H new ATOM 0 HG21 ILE A 1 13.279 5.271 8.548 1.00 0.00 H new ATOM 0 HG22 ILE A 1 12.760 3.623 8.123 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.843 4.562 9.324 1.00 0.00 H new ATOM 0 HD11 ILE A 1 15.582 5.603 12.443 1.00 0.00 H new ATOM 0 HD12 ILE A 1 15.571 3.836 12.228 1.00 0.00 H new ATOM 0 HD13 ILE A 1 16.201 4.886 10.937 1.00 0.00 H new ATOM 22 N LEU A 2 14.156 0.326 10.719 1.00 0.00 N ATOM 23 CA LEU A 2 15.092 -0.639 11.268 1.00 0.00 C ATOM 24 C LEU A 2 16.193 -0.876 10.270 1.00 0.00 C ATOM 25 O LEU A 2 17.366 -0.932 10.630 1.00 0.00 O ATOM 26 CB LEU A 2 14.326 -1.927 11.605 1.00 0.00 C ATOM 27 CG LEU A 2 13.467 -1.758 12.892 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.288 -2.729 12.900 1.00 0.00 C ATOM 29 CD2 LEU A 2 14.319 -1.908 14.165 1.00 0.00 C ATOM 0 H LEU A 2 13.633 -0.009 9.910 1.00 0.00 H new ATOM 0 HA LEU A 2 15.551 -0.269 12.185 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.681 -2.198 10.769 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.032 -2.746 11.742 1.00 0.00 H new ATOM 0 HG LEU A 2 13.065 -0.745 12.885 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.706 -2.588 13.811 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.655 -2.540 12.033 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.660 -3.753 12.862 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.686 -1.784 15.043 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.775 -2.898 14.183 1.00 0.00 H new ATOM 0 HD23 LEU A 2 15.101 -1.148 14.171 1.00 0.00 H new ATOM 41 N GLY A 3 15.871 -0.927 8.953 1.00 0.00 N ATOM 42 CA GLY A 3 16.852 -1.164 7.896 1.00 0.00 C ATOM 43 C GLY A 3 17.940 -0.114 7.778 1.00 0.00 C ATOM 44 O GLY A 3 19.057 -0.396 7.361 1.00 0.00 O ATOM 0 H GLY A 3 14.919 -0.803 8.607 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.321 -2.133 8.068 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.327 -1.229 6.943 1.00 0.00 H new ATOM 48 N THR A 4 17.643 1.139 8.171 1.00 0.00 N ATOM 49 CA THR A 4 18.571 2.249 8.095 1.00 0.00 C ATOM 50 C THR A 4 19.779 2.117 8.995 1.00 0.00 C ATOM 51 O THR A 4 20.916 2.265 8.563 1.00 0.00 O ATOM 52 CB THR A 4 17.913 3.581 8.450 1.00 0.00 C ATOM 53 OG1 THR A 4 16.608 3.666 7.901 1.00 0.00 O ATOM 54 CG2 THR A 4 18.718 4.778 7.924 1.00 0.00 C ATOM 0 H THR A 4 16.734 1.397 8.554 1.00 0.00 H new ATOM 0 HA THR A 4 18.893 2.227 7.054 1.00 0.00 H new ATOM 0 HB THR A 4 17.873 3.618 9.539 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.207 4.527 8.143 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.214 5.705 8.199 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.717 4.765 8.360 1.00 0.00 H new ATOM 0 HG23 THR A 4 18.796 4.716 6.839 1.00 0.00 H new ATOM 62 N ILE A 5 19.561 1.807 10.289 1.00 0.00 N ATOM 63 CA ILE A 5 20.620 1.735 11.290 1.00 0.00 C ATOM 64 C ILE A 5 21.370 0.425 11.134 1.00 0.00 C ATOM 65 O ILE A 5 22.572 0.307 11.364 1.00 0.00 O ATOM 66 CB ILE A 5 20.053 1.916 12.704 1.00 0.00 C ATOM 67 CG1 ILE A 5 19.153 3.176 12.813 1.00 0.00 C ATOM 68 CG2 ILE A 5 21.212 2.035 13.723 1.00 0.00 C ATOM 69 CD1 ILE A 5 18.083 3.034 13.913 1.00 0.00 C ATOM 0 H ILE A 5 18.634 1.600 10.662 1.00 0.00 H new ATOM 0 HA ILE A 5 21.325 2.551 11.134 1.00 0.00 H new ATOM 0 HB ILE A 5 19.441 1.041 12.923 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.774 4.047 13.023 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.665 3.356 11.855 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.803 2.163 14.725 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.819 1.130 13.692 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.831 2.896 13.471 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.478 3.940 13.951 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.443 2.180 13.690 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.570 2.882 14.876 1.00 0.00 H new ATOM 81 N LEU A 6 20.656 -0.600 10.638 1.00 0.00 N ATOM 82 CA LEU A 6 21.144 -1.922 10.324 1.00 0.00 C ATOM 83 C LEU A 6 22.144 -1.960 9.175 1.00 0.00 C ATOM 84 O LEU A 6 23.115 -2.719 9.202 1.00 0.00 O ATOM 85 CB LEU A 6 19.893 -2.795 10.062 1.00 0.00 C ATOM 86 CG LEU A 6 20.016 -4.303 10.342 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.650 -4.871 10.749 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.516 -5.062 9.124 1.00 0.00 C ATOM 0 H LEU A 6 19.660 -0.504 10.439 1.00 0.00 H new ATOM 0 HA LEU A 6 21.725 -2.309 11.161 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.076 -2.405 10.668 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.605 -2.668 9.019 1.00 0.00 H new ATOM 0 HG LEU A 6 20.737 -4.427 11.150 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.744 -5.939 10.946 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.299 -4.366 11.649 1.00 0.00 H new ATOM 0 HD13 LEU A 6 17.935 -4.712 9.942 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.590 -6.123 9.362 1.00 0.00 H new ATOM 0 HD22 LEU A 6 19.819 -4.923 8.297 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.498 -4.685 8.838 1.00 0.00 H new ATOM 100 N GLY A 7 21.954 -1.128 8.120 1.00 0.00 N ATOM 101 CA GLY A 7 22.914 -1.006 7.011 1.00 0.00 C ATOM 102 C GLY A 7 24.157 -0.232 7.363 1.00 0.00 C ATOM 103 O GLY A 7 25.243 -0.545 6.906 1.00 0.00 O ATOM 0 H GLY A 7 21.134 -0.529 8.021 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.201 -2.004 6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.421 -0.520 6.169 1.00 0.00 H new ATOM 107 N LEU A 8 24.024 0.804 8.207 1.00 0.00 N ATOM 108 CA LEU A 8 25.116 1.688 8.590 1.00 0.00 C ATOM 109 C LEU A 8 26.174 1.025 9.426 1.00 0.00 C ATOM 110 O LEU A 8 27.344 1.396 9.372 1.00 0.00 O ATOM 111 CB LEU A 8 24.563 2.894 9.376 1.00 0.00 C ATOM 112 CG LEU A 8 23.714 3.806 8.496 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.821 4.683 9.398 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.615 4.590 7.522 1.00 0.00 C ATOM 0 H LEU A 8 23.136 1.048 8.645 1.00 0.00 H new ATOM 0 HA LEU A 8 25.586 1.997 7.657 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.964 2.537 10.214 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.391 3.464 9.797 1.00 0.00 H new ATOM 0 HG LEU A 8 23.040 3.231 7.861 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.210 5.339 8.778 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.173 4.045 9.999 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.448 5.286 10.055 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.999 5.238 6.898 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.322 5.196 8.088 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.162 3.891 6.890 1.00 0.00 H new ATOM 126 N LEU A 9 25.792 0.001 10.197 1.00 0.00 N ATOM 127 CA LEU A 9 26.710 -0.702 11.064 1.00 0.00 C ATOM 128 C LEU A 9 27.544 -1.737 10.305 1.00 0.00 C ATOM 129 O LEU A 9 28.519 -2.292 10.810 1.00 0.00 O ATOM 130 CB LEU A 9 25.871 -1.384 12.157 1.00 0.00 C ATOM 131 CG LEU A 9 26.653 -1.653 13.452 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.839 -0.357 14.251 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.941 -2.717 14.297 1.00 0.00 C ATOM 0 H LEU A 9 24.836 -0.354 10.229 1.00 0.00 H new ATOM 0 HA LEU A 9 27.420 0.005 11.494 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.009 -0.757 12.386 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.486 -2.328 11.772 1.00 0.00 H new ATOM 0 HG LEU A 9 27.640 -2.031 13.187 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.395 -0.569 15.164 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.391 0.365 13.650 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.863 0.055 14.508 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.508 -2.896 15.211 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.940 -2.369 14.553 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.868 -3.644 13.728 1.00 0.00 H new ATOM 145 N LYS A 10 27.183 -2.017 9.040 1.00 0.00 N ATOM 146 CA LYS A 10 27.827 -3.023 8.222 1.00 0.00 C ATOM 147 C LYS A 10 28.757 -2.430 7.179 1.00 0.00 C ATOM 148 O LYS A 10 29.340 -3.156 6.389 1.00 0.00 O ATOM 149 CB LYS A 10 26.730 -3.799 7.468 1.00 0.00 C ATOM 150 CG LYS A 10 25.859 -4.643 8.392 1.00 0.00 C ATOM 151 CD LYS A 10 24.712 -5.240 7.587 1.00 0.00 C ATOM 152 CE LYS A 10 23.811 -6.084 8.462 1.00 0.00 C ATOM 153 NZ LYS A 10 22.764 -6.652 7.606 1.00 0.00 N ATOM 0 H LYS A 10 26.421 -1.535 8.563 1.00 0.00 H new ATOM 0 HA LYS A 10 28.418 -3.655 8.886 1.00 0.00 H new ATOM 0 HB2 LYS A 10 26.100 -3.093 6.927 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.195 -4.446 6.724 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.452 -5.436 8.847 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.469 -4.030 9.205 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.132 -4.440 7.128 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.112 -5.850 6.777 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.381 -6.877 8.946 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.371 -5.479 9.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 22.126 -7.239 8.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.222 -5.883 7.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 23.201 -7.237 6.866 1.00 0.00 H new ATOM 167 N GLY A 11 28.906 -1.090 7.157 1.00 0.00 N ATOM 168 CA GLY A 11 29.767 -0.397 6.194 1.00 0.00 C ATOM 169 C GLY A 11 30.972 0.279 6.798 1.00 0.00 C ATOM 170 O GLY A 11 31.525 1.175 6.176 1.00 0.00 O ATOM 0 H GLY A 11 28.431 -0.464 7.808 1.00 0.00 H new ATOM 0 HA2 GLY A 11 30.106 -1.116 5.448 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.173 0.351 5.669 1.00 0.00 H new ATOM 174 N LEU A 12 31.343 -0.081 8.048 1.00 0.00 N ATOM 175 CA LEU A 12 32.220 0.736 8.874 1.00 0.00 C ATOM 176 C LEU A 12 33.594 0.130 9.296 1.00 0.00 C ATOM 177 O LEU A 12 34.497 -0.136 8.450 1.00 0.00 O ATOM 178 CB LEU A 12 31.431 1.165 10.147 1.00 0.00 C ATOM 179 CG LEU A 12 30.459 2.343 9.967 1.00 0.00 C ATOM 180 CD1 LEU A 12 29.730 2.593 11.302 1.00 0.00 C ATOM 181 CD2 LEU A 12 31.143 3.640 9.501 1.00 0.00 C ATOM 0 H LEU A 12 31.037 -0.944 8.498 1.00 0.00 H new ATOM 0 HA LEU A 12 32.502 1.570 8.231 1.00 0.00 H new ATOM 0 HB2 LEU A 12 30.867 0.305 10.509 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.148 1.426 10.925 1.00 0.00 H new ATOM 0 HG LEU A 12 29.759 2.066 9.179 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.037 3.427 11.188 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.177 1.698 11.588 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.460 2.831 12.076 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.397 4.427 9.395 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.888 3.943 10.236 1.00 0.00 H new ATOM 0 HD23 LEU A 12 31.629 3.470 8.540 1.00 0.00 H new HETATM 193 N NH2 A 13 33.897 0.107 10.735 1.00 0.00 N TER 196 NH2 A 13