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+ 141:sc= -0.196 (180deg=-0.534) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -158:sc= -0.072 (180deg=-0.605) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 13.684 2.587 9.034 1.00 0.00 N ATOM 2 CA ILE A 1 14.593 2.617 10.230 1.00 0.00 C ATOM 3 C ILE A 1 15.345 1.339 10.547 1.00 0.00 C ATOM 4 O ILE A 1 16.549 1.398 10.818 1.00 0.00 O ATOM 5 CB ILE A 1 13.913 3.236 11.456 1.00 0.00 C ATOM 6 CG1 ILE A 1 12.547 2.620 11.861 1.00 0.00 C ATOM 7 CG2 ILE A 1 13.758 4.752 11.198 1.00 0.00 C ATOM 8 CD1 ILE A 1 12.649 1.478 12.888 1.00 0.00 C ATOM 0 H1 ILE A 1 12.817 3.121 9.244 1.00 0.00 H new ATOM 0 H2 ILE A 1 14.167 3.017 8.220 1.00 0.00 H new ATOM 0 H3 ILE A 1 13.438 1.602 8.810 1.00 0.00 H new ATOM 0 HA ILE A 1 15.397 3.284 9.920 1.00 0.00 H new ATOM 0 HB ILE A 1 14.559 3.019 12.306 1.00 0.00 H new ATOM 0 HG12 ILE A 1 11.914 3.407 12.271 1.00 0.00 H new ATOM 0 HG13 ILE A 1 12.051 2.245 10.966 1.00 0.00 H new ATOM 0 HG21 ILE A 1 13.276 5.220 12.056 1.00 0.00 H new ATOM 0 HG22 ILE A 1 14.741 5.198 11.047 1.00 0.00 H new ATOM 0 HG23 ILE A 1 13.148 4.909 10.309 1.00 0.00 H new ATOM 0 HD11 ILE A 1 11.651 1.104 13.116 1.00 0.00 H new ATOM 0 HD12 ILE A 1 13.254 0.670 12.475 1.00 0.00 H new ATOM 0 HD13 ILE A 1 13.115 1.850 13.801 1.00 0.00 H new ATOM 22 N LEU A 2 14.720 0.130 10.485 1.00 0.00 N ATOM 23 CA LEU A 2 15.382 -1.129 10.793 1.00 0.00 C ATOM 24 C LEU A 2 16.472 -1.480 9.799 1.00 0.00 C ATOM 25 O LEU A 2 17.505 -1.984 10.177 1.00 0.00 O ATOM 26 CB LEU A 2 14.391 -2.301 10.966 1.00 0.00 C ATOM 27 CG LEU A 2 13.702 -2.302 12.347 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.178 -2.213 12.210 1.00 0.00 C ATOM 29 CD2 LEU A 2 14.101 -3.521 13.190 1.00 0.00 C ATOM 0 H LEU A 2 13.742 0.022 10.218 1.00 0.00 H new ATOM 0 HA LEU A 2 15.864 -0.969 11.757 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.631 -2.247 10.186 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.922 -3.243 10.829 1.00 0.00 H new ATOM 0 HG LEU A 2 14.050 -1.413 12.873 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.723 -2.216 13.200 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.912 -1.292 11.691 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.813 -3.068 11.641 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.592 -3.480 14.153 1.00 0.00 H new ATOM 0 HD22 LEU A 2 13.815 -4.434 12.668 1.00 0.00 H new ATOM 0 HD23 LEU A 2 15.179 -3.516 13.349 1.00 0.00 H new ATOM 41 N GLY A 3 16.317 -1.151 8.499 1.00 0.00 N ATOM 42 CA GLY A 3 17.425 -1.282 7.553 1.00 0.00 C ATOM 43 C GLY A 3 18.431 -0.158 7.610 1.00 0.00 C ATOM 44 O GLY A 3 19.461 -0.188 6.944 1.00 0.00 O ATOM 0 H GLY A 3 15.449 -0.800 8.094 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.940 -2.224 7.743 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.019 -1.339 6.543 1.00 0.00 H new ATOM 48 N THR A 4 18.179 0.894 8.406 1.00 0.00 N ATOM 49 CA THR A 4 19.002 2.095 8.405 1.00 0.00 C ATOM 50 C THR A 4 20.070 2.037 9.460 1.00 0.00 C ATOM 51 O THR A 4 21.254 2.111 9.161 1.00 0.00 O ATOM 52 CB THR A 4 18.208 3.386 8.619 1.00 0.00 C ATOM 53 OG1 THR A 4 17.006 3.354 7.847 1.00 0.00 O ATOM 54 CG2 THR A 4 19.025 4.604 8.168 1.00 0.00 C ATOM 0 H THR A 4 17.400 0.927 9.063 1.00 0.00 H new ATOM 0 HA THR A 4 19.443 2.119 7.409 1.00 0.00 H new ATOM 0 HB THR A 4 17.979 3.465 9.682 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.503 4.183 7.991 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.443 5.512 8.328 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.948 4.657 8.746 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.265 4.509 7.109 1.00 0.00 H new ATOM 62 N ILE A 5 19.702 1.860 10.747 1.00 0.00 N ATOM 63 CA ILE A 5 20.630 1.821 11.873 1.00 0.00 C ATOM 64 C ILE A 5 21.526 0.582 11.778 1.00 0.00 C ATOM 65 O ILE A 5 22.719 0.620 12.029 1.00 0.00 O ATOM 66 CB ILE A 5 19.869 1.939 13.194 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.971 3.207 13.199 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.846 1.990 14.389 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.706 3.035 14.050 1.00 0.00 C ATOM 0 H ILE A 5 18.729 1.739 11.027 1.00 0.00 H new ATOM 0 HA ILE A 5 21.299 2.681 11.836 1.00 0.00 H new ATOM 0 HB ILE A 5 19.237 1.056 13.293 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.546 4.052 13.577 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.685 3.448 12.175 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.281 2.074 15.317 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.444 1.079 14.409 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.503 2.853 14.285 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.117 3.952 14.016 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.113 2.209 13.658 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.987 2.822 15.081 1.00 0.00 H new ATOM 81 N LEU A 6 20.943 -0.539 11.314 1.00 0.00 N ATOM 82 CA LEU A 6 21.605 -1.773 10.952 1.00 0.00 C ATOM 83 C LEU A 6 22.494 -1.669 9.698 1.00 0.00 C ATOM 84 O LEU A 6 23.561 -2.275 9.616 1.00 0.00 O ATOM 85 CB LEU A 6 20.517 -2.849 10.786 1.00 0.00 C ATOM 86 CG LEU A 6 20.488 -3.942 11.874 1.00 0.00 C ATOM 87 CD1 LEU A 6 19.078 -4.561 11.970 1.00 0.00 C ATOM 88 CD2 LEU A 6 21.519 -5.030 11.576 1.00 0.00 C ATOM 0 H LEU A 6 19.933 -0.594 11.179 1.00 0.00 H new ATOM 0 HA LEU A 6 22.302 -2.036 11.748 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.545 -2.357 10.765 1.00 0.00 H new ATOM 0 HB3 LEU A 6 20.652 -3.330 9.817 1.00 0.00 H new ATOM 0 HG LEU A 6 20.739 -3.481 12.829 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.070 -5.331 12.741 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.356 -3.785 12.225 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.810 -5.005 11.011 1.00 0.00 H new ATOM 0 HD21 LEU A 6 21.481 -5.790 12.356 1.00 0.00 H new ATOM 0 HD22 LEU A 6 21.297 -5.488 10.612 1.00 0.00 H new ATOM 0 HD23 LEU A 6 22.515 -4.589 11.547 1.00 0.00 H new ATOM 100 N GLY A 7 22.088 -0.881 8.669 1.00 0.00 N ATOM 101 CA GLY A 7 22.876 -0.698 7.445 1.00 0.00 C ATOM 102 C GLY A 7 23.995 0.298 7.581 1.00 0.00 C ATOM 103 O GLY A 7 24.923 0.325 6.787 1.00 0.00 O ATOM 0 H GLY A 7 21.210 -0.362 8.674 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.294 -1.660 7.147 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.212 -0.376 6.643 1.00 0.00 H new ATOM 107 N LEU A 8 23.961 1.105 8.656 1.00 0.00 N ATOM 108 CA LEU A 8 25.015 2.022 9.044 1.00 0.00 C ATOM 109 C LEU A 8 25.939 1.371 10.044 1.00 0.00 C ATOM 110 O LEU A 8 26.839 2.007 10.586 1.00 0.00 O ATOM 111 CB LEU A 8 24.389 3.248 9.755 1.00 0.00 C ATOM 112 CG LEU A 8 23.641 4.202 8.810 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.672 5.064 9.639 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.627 5.010 7.949 1.00 0.00 C ATOM 0 H LEU A 8 23.165 1.127 9.293 1.00 0.00 H new ATOM 0 HA LEU A 8 25.561 2.309 8.145 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.699 2.897 10.522 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.177 3.802 10.265 1.00 0.00 H new ATOM 0 HG LEU A 8 23.040 3.641 8.094 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.135 5.745 8.979 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.959 4.419 10.152 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.235 5.639 10.374 1.00 0.00 H new ATOM 0 HD21 LEU A 8 24.072 5.677 7.289 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.278 5.598 8.596 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.231 4.328 7.351 1.00 0.00 H new ATOM 126 N LEU A 9 25.711 0.080 10.307 1.00 0.00 N ATOM 127 CA LEU A 9 26.545 -0.733 11.160 1.00 0.00 C ATOM 128 C LEU A 9 27.256 -1.769 10.326 1.00 0.00 C ATOM 129 O LEU A 9 28.424 -2.092 10.530 1.00 0.00 O ATOM 130 CB LEU A 9 25.630 -1.459 12.179 1.00 0.00 C ATOM 131 CG LEU A 9 26.368 -2.484 13.055 1.00 0.00 C ATOM 132 CD1 LEU A 9 27.569 -1.813 13.712 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.432 -3.079 14.113 1.00 0.00 C ATOM 0 H LEU A 9 24.918 -0.429 9.917 1.00 0.00 H new ATOM 0 HA LEU A 9 27.278 -0.110 11.672 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.159 -0.717 12.823 1.00 0.00 H new ATOM 0 HB3 LEU A 9 24.830 -1.966 11.639 1.00 0.00 H new ATOM 0 HG LEU A 9 26.714 -3.304 12.426 1.00 0.00 H new ATOM 0 HD11 LEU A 9 28.095 -2.537 14.334 1.00 0.00 H new ATOM 0 HD12 LEU A 9 28.243 -1.439 12.942 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.229 -0.983 14.331 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.980 -3.801 14.719 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.053 -2.282 14.753 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.597 -3.578 13.621 1.00 0.00 H new ATOM 145 N LYS A 10 26.577 -2.286 9.300 1.00 0.00 N ATOM 146 CA LYS A 10 27.128 -3.294 8.428 1.00 0.00 C ATOM 147 C LYS A 10 27.831 -2.672 7.243 1.00 0.00 C ATOM 148 O LYS A 10 28.227 -3.383 6.331 1.00 0.00 O ATOM 149 CB LYS A 10 25.974 -4.243 8.012 1.00 0.00 C ATOM 150 CG LYS A 10 25.594 -5.130 9.204 1.00 0.00 C ATOM 151 CD LYS A 10 24.312 -5.949 9.019 1.00 0.00 C ATOM 152 CE LYS A 10 24.063 -6.854 10.219 1.00 0.00 C ATOM 153 NZ LYS A 10 25.169 -7.818 10.359 1.00 0.00 N ATOM 0 H LYS A 10 25.626 -2.008 9.060 1.00 0.00 H new ATOM 0 HA LYS A 10 27.894 -3.871 8.946 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.111 -3.663 7.685 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.281 -4.860 7.168 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.418 -5.814 9.406 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.480 -4.499 10.085 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.464 -5.278 8.883 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.389 -6.552 8.114 1.00 0.00 H new ATOM 0 HE2 LYS A 10 23.975 -6.255 11.125 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.119 -7.385 10.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 24.845 -8.641 10.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 25.479 -8.129 9.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.964 -7.365 10.853 1.00 0.00 H new ATOM 167 N GLY A 11 28.024 -1.329 7.291 1.00 0.00 N ATOM 168 CA GLY A 11 28.667 -0.497 6.285 1.00 0.00 C ATOM 169 C GLY A 11 29.703 0.421 6.843 1.00 0.00 C ATOM 170 O GLY A 11 29.703 1.620 6.555 1.00 0.00 O ATOM 0 H GLY A 11 27.709 -0.780 8.091 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.129 -1.139 5.535 1.00 0.00 H new ATOM 0 HA3 GLY A 11 27.907 0.094 5.774 1.00 0.00 H new ATOM 174 N LEU A 12 30.594 -0.111 7.693 1.00 0.00 N ATOM 175 CA LEU A 12 31.615 0.638 8.382 1.00 0.00 C ATOM 176 C LEU A 12 33.058 0.126 8.104 1.00 0.00 C ATOM 177 O LEU A 12 33.267 -0.787 7.277 1.00 0.00 O ATOM 178 CB LEU A 12 31.369 0.554 9.907 1.00 0.00 C ATOM 179 CG LEU A 12 30.117 1.301 10.421 1.00 0.00 C ATOM 180 CD1 LEU A 12 29.973 1.059 11.925 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.152 2.809 10.120 1.00 0.00 C ATOM 0 H LEU A 12 30.611 -1.106 7.916 1.00 0.00 H new ATOM 0 HA LEU A 12 31.547 1.660 8.009 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.284 -0.496 10.186 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.244 0.951 10.421 1.00 0.00 H new ATOM 0 HG LEU A 12 29.253 0.904 9.889 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.092 1.583 12.295 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.866 -0.009 12.113 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.859 1.431 12.440 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.247 3.278 10.505 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.024 3.255 10.599 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.211 2.964 9.043 1.00 0.00 H new HETATM 193 N NH2 A 13 34.158 0.770 8.835 1.00 0.00 N TER 196 NH2 A 13