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 Set 1.1: A 1 ILE N :NH3+ -143:sc= -1.16 (180deg=-3.54!) USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= -0.384 (180deg=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 13.811 2.405 8.308 1.00 0.00 N ATOM 2 CA ILE A 1 14.023 2.587 9.776 1.00 0.00 C ATOM 3 C ILE A 1 14.904 1.497 10.357 1.00 0.00 C ATOM 4 O ILE A 1 16.067 1.731 10.660 1.00 0.00 O ATOM 5 CB ILE A 1 12.674 2.752 10.483 1.00 0.00 C ATOM 6 CG1 ILE A 1 11.911 4.010 9.977 1.00 0.00 C ATOM 7 CG2 ILE A 1 12.864 2.872 12.020 1.00 0.00 C ATOM 8 CD1 ILE A 1 11.104 3.837 8.683 1.00 0.00 C ATOM 0 H1 ILE A 1 13.795 3.334 7.842 1.00 0.00 H new ATOM 0 H2 ILE A 1 14.585 1.833 7.914 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.905 1.920 8.146 1.00 0.00 H new ATOM 0 HA ILE A 1 14.579 3.509 9.949 1.00 0.00 H new ATOM 0 HB ILE A 1 12.088 1.863 10.251 1.00 0.00 H new ATOM 0 HG12 ILE A 1 11.231 4.338 10.764 1.00 0.00 H new ATOM 0 HG13 ILE A 1 12.634 4.812 9.826 1.00 0.00 H new ATOM 0 HG21 ILE A 1 11.892 2.988 12.499 1.00 0.00 H new ATOM 0 HG22 ILE A 1 13.349 1.972 12.398 1.00 0.00 H new ATOM 0 HG23 ILE A 1 13.484 3.740 12.243 1.00 0.00 H new ATOM 0 HD11 ILE A 1 10.617 4.778 8.430 1.00 0.00 H new ATOM 0 HD12 ILE A 1 11.773 3.545 7.873 1.00 0.00 H new ATOM 0 HD13 ILE A 1 10.349 3.064 8.826 1.00 0.00 H new ATOM 22 N LEU A 2 14.408 0.247 10.449 1.00 0.00 N ATOM 23 CA LEU A 2 15.162 -0.901 10.955 1.00 0.00 C ATOM 24 C LEU A 2 16.413 -1.214 10.134 1.00 0.00 C ATOM 25 O LEU A 2 17.499 -1.403 10.661 1.00 0.00 O ATOM 26 CB LEU A 2 14.237 -2.129 10.976 1.00 0.00 C ATOM 27 CG LEU A 2 13.197 -2.040 12.110 1.00 0.00 C ATOM 28 CD1 LEU A 2 11.914 -2.802 11.756 1.00 0.00 C ATOM 29 CD2 LEU A 2 13.781 -2.548 13.440 1.00 0.00 C ATOM 0 H LEU A 2 13.457 0.010 10.168 1.00 0.00 H new ATOM 0 HA LEU A 2 15.506 -0.648 11.958 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.724 -2.215 10.018 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.834 -3.032 11.100 1.00 0.00 H new ATOM 0 HG LEU A 2 12.938 -0.988 12.232 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.203 -2.718 12.578 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.476 -2.378 10.852 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.150 -3.852 11.586 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.025 -2.473 14.222 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.087 -3.588 13.329 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.646 -1.943 13.713 1.00 0.00 H new ATOM 41 N GLY A 3 16.299 -1.168 8.791 1.00 0.00 N ATOM 42 CA GLY A 3 17.452 -1.360 7.909 1.00 0.00 C ATOM 43 C GLY A 3 18.377 -0.172 7.848 1.00 0.00 C ATOM 44 O GLY A 3 19.453 -0.247 7.265 1.00 0.00 O ATOM 0 H GLY A 3 15.420 -1.000 8.302 1.00 0.00 H new ATOM 0 HA2 GLY A 3 18.015 -2.230 8.247 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.095 -1.583 6.903 1.00 0.00 H new ATOM 48 N THR A 4 18.004 0.962 8.462 1.00 0.00 N ATOM 49 CA THR A 4 18.847 2.150 8.478 1.00 0.00 C ATOM 50 C THR A 4 19.930 2.024 9.516 1.00 0.00 C ATOM 51 O THR A 4 21.109 2.155 9.209 1.00 0.00 O ATOM 52 CB THR A 4 18.083 3.448 8.764 1.00 0.00 C ATOM 53 OG1 THR A 4 16.914 3.551 7.974 1.00 0.00 O ATOM 54 CG2 THR A 4 18.966 4.660 8.422 1.00 0.00 C ATOM 0 H THR A 4 17.118 1.073 8.954 1.00 0.00 H new ATOM 0 HA THR A 4 19.263 2.211 7.472 1.00 0.00 H new ATOM 0 HB THR A 4 17.814 3.433 9.820 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.451 4.389 8.183 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.417 5.579 8.627 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.871 4.634 9.029 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.236 4.627 7.367 1.00 0.00 H new ATOM 62 N ILE A 5 19.575 1.730 10.784 1.00 0.00 N ATOM 63 CA ILE A 5 20.526 1.624 11.898 1.00 0.00 C ATOM 64 C ILE A 5 21.427 0.404 11.717 1.00 0.00 C ATOM 65 O ILE A 5 22.644 0.459 11.870 1.00 0.00 O ATOM 66 CB ILE A 5 19.800 1.670 13.240 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.950 2.961 13.363 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.819 1.603 14.407 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.755 2.812 14.300 1.00 0.00 C ATOM 0 H ILE A 5 18.608 1.559 11.061 1.00 0.00 H new ATOM 0 HA ILE A 5 21.189 2.489 11.895 1.00 0.00 H new ATOM 0 HB ILE A 5 19.136 0.807 13.294 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.584 3.772 13.721 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.593 3.248 12.374 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.286 1.637 15.357 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.386 0.675 14.342 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.501 2.450 14.343 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.204 3.752 14.340 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.100 2.023 13.931 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.106 2.555 15.299 1.00 0.00 H new ATOM 81 N LEU A 6 20.835 -0.740 11.288 1.00 0.00 N ATOM 82 CA LEU A 6 21.563 -1.926 10.872 1.00 0.00 C ATOM 83 C LEU A 6 22.466 -1.734 9.648 1.00 0.00 C ATOM 84 O LEU A 6 23.518 -2.356 9.549 1.00 0.00 O ATOM 85 CB LEU A 6 20.556 -3.081 10.642 1.00 0.00 C ATOM 86 CG LEU A 6 20.199 -3.826 11.944 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.757 -4.342 11.929 1.00 0.00 C ATOM 88 CD2 LEU A 6 21.169 -4.982 12.206 1.00 0.00 C ATOM 0 H LEU A 6 19.822 -0.847 11.227 1.00 0.00 H new ATOM 0 HA LEU A 6 22.252 -2.167 11.682 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.646 -2.681 10.196 1.00 0.00 H new ATOM 0 HB3 LEU A 6 20.977 -3.788 9.927 1.00 0.00 H new ATOM 0 HG LEU A 6 20.290 -3.104 12.755 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.546 -4.861 12.864 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.071 -3.502 11.817 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.626 -5.031 11.095 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.891 -5.488 13.131 1.00 0.00 H new ATOM 0 HD22 LEU A 6 21.124 -5.689 11.378 1.00 0.00 H new ATOM 0 HD23 LEU A 6 22.183 -4.593 12.296 1.00 0.00 H new ATOM 100 N GLY A 7 22.065 -0.881 8.667 1.00 0.00 N ATOM 101 CA GLY A 7 22.858 -0.628 7.461 1.00 0.00 C ATOM 102 C GLY A 7 23.986 0.347 7.643 1.00 0.00 C ATOM 103 O GLY A 7 24.830 0.485 6.756 1.00 0.00 O ATOM 0 H GLY A 7 21.189 -0.360 8.701 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.268 -1.574 7.107 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.196 -0.255 6.679 1.00 0.00 H new ATOM 107 N LEU A 8 24.067 1.012 8.803 1.00 0.00 N ATOM 108 CA LEU A 8 25.160 1.895 9.173 1.00 0.00 C ATOM 109 C LEU A 8 26.124 1.191 10.091 1.00 0.00 C ATOM 110 O LEU A 8 27.083 1.773 10.583 1.00 0.00 O ATOM 111 CB LEU A 8 24.602 3.077 9.993 1.00 0.00 C ATOM 112 CG LEU A 8 23.716 4.029 9.180 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.712 4.680 10.132 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.570 5.036 8.395 1.00 0.00 C ATOM 0 H LEU A 8 23.349 0.943 9.524 1.00 0.00 H new ATOM 0 HA LEU A 8 25.651 2.215 8.254 1.00 0.00 H new ATOM 0 HB2 LEU A 8 24.026 2.686 10.831 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.435 3.641 10.414 1.00 0.00 H new ATOM 0 HG LEU A 8 23.152 3.485 8.422 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.071 5.362 9.574 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.101 3.908 10.600 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.248 5.234 10.902 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.919 5.700 7.826 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.170 5.624 9.090 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.228 4.500 7.711 1.00 0.00 H new ATOM 126 N LEU A 9 25.884 -0.101 10.349 1.00 0.00 N ATOM 127 CA LEU A 9 26.740 -0.923 11.182 1.00 0.00 C ATOM 128 C LEU A 9 27.450 -1.945 10.328 1.00 0.00 C ATOM 129 O LEU A 9 28.614 -2.290 10.525 1.00 0.00 O ATOM 130 CB LEU A 9 25.850 -1.644 12.210 1.00 0.00 C ATOM 131 CG LEU A 9 26.614 -2.637 13.109 1.00 0.00 C ATOM 132 CD1 LEU A 9 27.830 -1.957 13.729 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.683 -3.207 14.188 1.00 0.00 C ATOM 0 H LEU A 9 25.077 -0.601 9.976 1.00 0.00 H new ATOM 0 HA LEU A 9 27.484 -0.306 11.686 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.363 -0.900 12.840 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.062 -2.180 11.681 1.00 0.00 H new ATOM 0 HG LEU A 9 26.967 -3.469 12.499 1.00 0.00 H new ATOM 0 HD11 LEU A 9 28.361 -2.668 14.362 1.00 0.00 H new ATOM 0 HD12 LEU A 9 28.494 -1.608 12.938 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.505 -1.108 14.331 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.237 -3.906 14.814 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.299 -2.394 14.804 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.851 -3.726 13.713 1.00 0.00 H new ATOM 145 N LYS A 10 26.776 -2.400 9.264 1.00 0.00 N ATOM 146 CA LYS A 10 27.329 -3.341 8.327 1.00 0.00 C ATOM 147 C LYS A 10 27.972 -2.598 7.163 1.00 0.00 C ATOM 148 O LYS A 10 28.277 -3.207 6.143 1.00 0.00 O ATOM 149 CB LYS A 10 26.189 -4.262 7.826 1.00 0.00 C ATOM 150 CG LYS A 10 25.656 -5.144 8.961 1.00 0.00 C ATOM 151 CD LYS A 10 24.272 -5.697 8.648 1.00 0.00 C ATOM 152 CE LYS A 10 23.688 -6.440 9.844 1.00 0.00 C ATOM 153 NZ LYS A 10 22.325 -6.862 9.503 1.00 0.00 N ATOM 0 H LYS A 10 25.823 -2.112 9.042 1.00 0.00 H new ATOM 0 HA LYS A 10 28.099 -3.944 8.808 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.379 -3.656 7.421 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.555 -4.890 7.014 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.346 -5.970 9.134 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.615 -4.564 9.883 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.608 -4.881 8.365 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.332 -6.370 7.793 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.303 -7.305 10.091 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.677 -5.796 10.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.920 -7.401 10.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 21.738 -6.024 9.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.349 -7.461 8.653 1.00 0.00 H new ATOM 167 N GLY A 11 28.181 -1.271 7.324 1.00 0.00 N ATOM 168 CA GLY A 11 28.721 -0.370 6.319 1.00 0.00 C ATOM 169 C GLY A 11 29.830 0.511 6.839 1.00 0.00 C ATOM 170 O GLY A 11 29.799 1.724 6.613 1.00 0.00 O ATOM 0 H GLY A 11 27.964 -0.794 8.199 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.096 -0.956 5.480 1.00 0.00 H new ATOM 0 HA3 GLY A 11 27.917 0.258 5.935 1.00 0.00 H new ATOM 174 N LEU A 12 30.799 -0.070 7.568 1.00 0.00 N ATOM 175 CA LEU A 12 31.843 0.659 8.285 1.00 0.00 C ATOM 176 C LEU A 12 33.311 0.229 7.949 1.00 0.00 C ATOM 177 O LEU A 12 33.523 -0.611 7.034 1.00 0.00 O ATOM 178 CB LEU A 12 31.602 0.491 9.807 1.00 0.00 C ATOM 179 CG LEU A 12 30.309 1.137 10.361 1.00 0.00 C ATOM 180 CD1 LEU A 12 30.168 0.840 11.864 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.239 2.660 10.137 1.00 0.00 C ATOM 0 H LEU A 12 30.874 -1.082 7.673 1.00 0.00 H new ATOM 0 HA LEU A 12 31.764 1.696 7.960 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.580 -0.574 10.037 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.454 0.914 10.339 1.00 0.00 H new ATOM 0 HG LEU A 12 29.486 0.691 9.803 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.255 1.300 12.242 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.123 -0.238 12.019 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.027 1.247 12.398 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.307 3.046 10.550 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.082 3.140 10.634 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.278 2.873 9.069 1.00 0.00 H new HETATM 193 N NH2 A 13 34.427 0.830 8.692 1.00 0.00 N TER 196 NH2 A 13