USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 hydrogens (0 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 ARG N :NH3+ -177:sc= -0.0845 (180deg=-0.178) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -58:sc= 0.212 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.481 0.398 -0.627 1.00 3.25 N ATOM 2 CA ARG A 1 9.154 -0.722 -1.502 1.00 74.21 C ATOM 3 C ARG A 1 7.749 -0.569 -2.077 1.00 41.41 C ATOM 4 O ARG A 1 7.354 -1.310 -2.977 1.00 14.30 O ATOM 5 CB ARG A 1 9.262 -2.042 -0.737 1.00 24.25 C ATOM 6 CG ARG A 1 9.960 -3.143 -1.518 1.00 33.23 C ATOM 7 CD ARG A 1 9.972 -4.453 -0.745 1.00 45.24 C ATOM 8 NE ARG A 1 11.245 -5.157 -0.880 1.00 22.42 N ATOM 9 CZ ARG A 1 11.469 -6.371 -0.389 1.00 4.12 C ATOM 10 NH1 ARG A 1 10.510 -7.013 0.265 1.00 14.31 N ATOM 11 NH2 ARG A 1 12.653 -6.945 -0.553 1.00 41.41 N ATOM 0 H1 ARG A 1 10.459 0.299 -0.288 1.00 3.25 H new ATOM 0 H2 ARG A 1 9.386 1.290 -1.154 1.00 3.25 H new ATOM 0 H3 ARG A 1 8.832 0.405 0.185 1.00 3.25 H new ATOM 0 HA ARG A 1 9.867 -0.728 -2.326 1.00 74.21 H new ATOM 0 HB2 ARG A 1 9.803 -1.870 0.194 1.00 24.25 H new ATOM 0 HB3 ARG A 1 8.261 -2.378 -0.467 1.00 24.25 H new ATOM 0 HG2 ARG A 1 9.456 -3.288 -2.474 1.00 33.23 H new ATOM 0 HG3 ARG A 1 10.984 -2.841 -1.740 1.00 33.23 H new ATOM 0 HD2 ARG A 1 9.778 -4.254 0.309 1.00 45.24 H new ATOM 0 HD3 ARG A 1 9.165 -5.092 -1.102 1.00 45.24 H new ATOM 0 HE ARG A 1 12.003 -4.691 -1.378 1.00 22.42 H new ATOM 0 HH11 ARG A 1 9.598 -6.575 0.392 1.00 14.31 H new ATOM 0 HH12 ARG A 1 10.685 -7.945 0.641 1.00 14.31 H new ATOM 0 HH21 ARG A 1 13.392 -6.454 -1.056 1.00 41.41 H new ATOM 0 HH22 ARG A 1 12.825 -7.877 -0.176 1.00 41.41 H new ATOM 25 N MET A 2 7.002 0.397 -1.553 1.00 31.30 N ATOM 26 CA MET A 2 5.642 0.646 -2.017 1.00 3.14 C ATOM 27 C MET A 2 5.629 0.995 -3.502 1.00 32.23 C ATOM 28 O MET A 2 4.591 0.913 -4.160 1.00 74.43 O ATOM 29 CB MET A 2 5.006 1.780 -1.209 1.00 3.41 C ATOM 30 CG MET A 2 4.987 1.523 0.288 1.00 55.14 C ATOM 31 SD MET A 2 3.533 2.219 1.095 1.00 11.11 S ATOM 32 CE MET A 2 3.056 0.862 2.162 1.00 21.10 C ATOM 0 H MET A 2 7.315 1.019 -0.808 1.00 31.30 H new ATOM 0 HA MET A 2 5.062 -0.265 -1.872 1.00 3.14 H new ATOM 0 HB2 MET A 2 5.551 2.704 -1.404 1.00 3.41 H new ATOM 0 HB3 MET A 2 3.984 1.933 -1.556 1.00 3.41 H new ATOM 0 HG2 MET A 2 5.018 0.448 0.468 1.00 55.14 H new ATOM 0 HG3 MET A 2 5.885 1.948 0.737 1.00 55.14 H new ATOM 0 HE1 MET A 2 2.168 1.140 2.729 1.00 21.10 H new ATOM 0 HE2 MET A 2 2.839 -0.018 1.557 1.00 21.10 H new ATOM 0 HE3 MET A 2 3.871 0.637 2.850 1.00 21.10 H new ATOM 42 N LEU A 3 6.787 1.383 -4.024 1.00 22.31 N ATOM 43 CA LEU A 3 6.908 1.744 -5.432 1.00 71.35 C ATOM 44 C LEU A 3 7.540 0.609 -6.233 1.00 74.20 C ATOM 45 O LEU A 3 7.733 0.723 -7.444 1.00 2.13 O ATOM 46 CB LEU A 3 7.743 3.017 -5.582 1.00 44.15 C ATOM 47 CG LEU A 3 9.116 3.002 -4.909 1.00 5.43 C ATOM 48 CD1 LEU A 3 10.182 3.532 -5.855 1.00 2.01 C ATOM 49 CD2 LEU A 3 9.088 3.818 -3.624 1.00 15.10 C ATOM 0 H LEU A 3 7.655 1.456 -3.494 1.00 22.31 H new ATOM 0 HA LEU A 3 5.907 1.926 -5.823 1.00 71.35 H new ATOM 0 HB2 LEU A 3 7.884 3.212 -6.645 1.00 44.15 H new ATOM 0 HB3 LEU A 3 7.171 3.852 -5.178 1.00 44.15 H new ATOM 0 HG LEU A 3 9.364 1.971 -4.657 1.00 5.43 H new ATOM 0 HD11 LEU A 3 11.152 3.513 -5.358 1.00 2.01 H new ATOM 0 HD12 LEU A 3 10.220 2.907 -6.747 1.00 2.01 H new ATOM 0 HD13 LEU A 3 9.940 4.556 -6.139 1.00 2.01 H new ATOM 0 HD21 LEU A 3 10.073 3.797 -3.158 1.00 15.10 H new ATOM 0 HD22 LEU A 3 8.817 4.849 -3.853 1.00 15.10 H new ATOM 0 HD23 LEU A 3 8.354 3.394 -2.939 1.00 15.10 H new ATOM 61 N LEU A 4 7.860 -0.483 -5.548 1.00 4.24 N ATOM 62 CA LEU A 4 8.468 -1.640 -6.196 1.00 14.15 C ATOM 63 C LEU A 4 7.510 -2.827 -6.202 1.00 1.42 C ATOM 64 O LEU A 4 7.639 -3.739 -7.019 1.00 3.24 O ATOM 65 CB LEU A 4 9.767 -2.023 -5.485 1.00 30.54 C ATOM 66 CG LEU A 4 10.663 -0.861 -5.052 1.00 62.44 C ATOM 67 CD1 LEU A 4 11.959 -1.382 -4.449 1.00 50.14 C ATOM 68 CD2 LEU A 4 10.951 0.058 -6.229 1.00 3.25 C ATOM 0 H LEU A 4 7.709 -0.592 -4.545 1.00 4.24 H new ATOM 0 HA LEU A 4 8.691 -1.371 -7.229 1.00 14.15 H new ATOM 0 HB2 LEU A 4 9.515 -2.610 -4.602 1.00 30.54 H new ATOM 0 HB3 LEU A 4 10.342 -2.672 -6.146 1.00 30.54 H new ATOM 0 HG LEU A 4 10.137 -0.286 -4.289 1.00 62.44 H new ATOM 0 HD11 LEU A 4 12.584 -0.541 -4.147 1.00 50.14 H new ATOM 0 HD12 LEU A 4 11.733 -1.998 -3.578 1.00 50.14 H new ATOM 0 HD13 LEU A 4 12.490 -1.981 -5.189 1.00 50.14 H new ATOM 0 HD21 LEU A 4 11.590 0.879 -5.902 1.00 3.25 H new ATOM 0 HD22 LEU A 4 11.456 -0.504 -7.014 1.00 3.25 H new ATOM 0 HD23 LEU A 4 10.014 0.459 -6.615 1.00 3.25 H new ATOM 80 N THR A 5 6.547 -2.808 -5.286 1.00 72.32 N ATOM 81 CA THR A 5 5.565 -3.881 -5.187 1.00 1.25 C ATOM 82 C THR A 5 4.568 -3.823 -6.338 1.00 31.42 C ATOM 83 O THR A 5 4.445 -4.755 -7.133 1.00 23.20 O ATOM 84 CB THR A 5 4.798 -3.819 -3.853 1.00 75.33 C ATOM 85 OG1 THR A 5 5.154 -2.630 -3.138 1.00 23.11 O ATOM 86 CG2 THR A 5 5.098 -5.041 -2.997 1.00 41.43 C ATOM 0 H THR A 5 6.426 -2.061 -4.602 1.00 72.32 H new ATOM 0 HA THR A 5 6.117 -4.820 -5.237 1.00 1.25 H new ATOM 0 HB THR A 5 3.731 -3.804 -4.074 1.00 75.33 H new ATOM 0 HG1 THR A 5 6.122 -2.616 -2.988 1.00 23.11 H new ATOM 0 HG21 THR A 5 4.545 -4.974 -2.060 1.00 41.43 H new ATOM 0 HG22 THR A 5 4.798 -5.942 -3.532 1.00 41.43 H new ATOM 0 HG23 THR A 5 6.166 -5.083 -2.785 1.00 41.43 H new ATOM 94 N PRO A 6 3.837 -2.702 -6.432 1.00 1.53 N ATOM 95 CA PRO A 6 2.837 -2.496 -7.484 1.00 21.21 C ATOM 96 C PRO A 6 3.472 -2.314 -8.858 1.00 64.41 C ATOM 97 O PRO A 6 2.818 -2.503 -9.885 1.00 40.14 O ATOM 98 CB PRO A 6 2.126 -1.211 -7.049 1.00 35.44 C ATOM 99 CG PRO A 6 3.125 -0.488 -6.215 1.00 64.23 C ATOM 100 CD PRO A 6 3.931 -1.551 -5.519 1.00 52.34 C ATOM 0 HA PRO A 6 2.172 -3.353 -7.589 1.00 21.21 H new ATOM 0 HB2 PRO A 6 1.824 -0.615 -7.910 1.00 35.44 H new ATOM 0 HB3 PRO A 6 1.222 -1.432 -6.481 1.00 35.44 H new ATOM 0 HG2 PRO A 6 3.763 0.145 -6.832 1.00 64.23 H new ATOM 0 HG3 PRO A 6 2.632 0.163 -5.493 1.00 64.23 H new ATOM 0 HD2 PRO A 6 4.965 -1.239 -5.371 1.00 52.34 H new ATOM 0 HD3 PRO A 6 3.524 -1.784 -4.535 1.00 52.34 H new ATOM 108 N LEU A 7 4.749 -1.947 -8.871 1.00 21.35 N ATOM 109 CA LEU A 7 5.472 -1.741 -10.121 1.00 72.14 C ATOM 110 C LEU A 7 6.500 -2.845 -10.344 1.00 45.14 C ATOM 111 O LEU A 7 7.291 -2.790 -11.286 1.00 51.41 O ATOM 112 CB LEU A 7 6.166 -0.377 -10.113 1.00 50.45 C ATOM 113 CG LEU A 7 5.247 0.843 -10.048 1.00 14.24 C ATOM 114 CD1 LEU A 7 5.169 1.379 -8.627 1.00 34.12 C ATOM 115 CD2 LEU A 7 5.730 1.926 -11.003 1.00 4.22 C ATOM 0 H LEU A 7 5.304 -1.786 -8.031 1.00 21.35 H new ATOM 0 HA LEU A 7 4.751 -1.771 -10.938 1.00 72.14 H new ATOM 0 HB2 LEU A 7 6.844 -0.342 -9.260 1.00 50.45 H new ATOM 0 HB3 LEU A 7 6.779 -0.298 -11.011 1.00 50.45 H new ATOM 0 HG LEU A 7 4.247 0.536 -10.353 1.00 14.24 H new ATOM 0 HD11 LEU A 7 4.510 2.247 -8.601 1.00 34.12 H new ATOM 0 HD12 LEU A 7 4.776 0.605 -7.967 1.00 34.12 H new ATOM 0 HD13 LEU A 7 6.165 1.669 -8.292 1.00 34.12 H new ATOM 0 HD21 LEU A 7 5.064 2.787 -10.944 1.00 4.22 H new ATOM 0 HD22 LEU A 7 6.740 2.229 -10.728 1.00 4.22 H new ATOM 0 HD23 LEU A 7 5.732 1.538 -12.022 1.00 4.22 H new ATOM 127 N ALA A 8 6.480 -3.850 -9.475 1.00 64.32 N ATOM 128 CA ALA A 8 7.406 -4.969 -9.580 1.00 74.44 C ATOM 129 C ALA A 8 7.468 -5.500 -11.008 1.00 12.33 C ATOM 130 O ALA A 8 8.546 -5.632 -11.587 1.00 64.31 O ATOM 131 CB ALA A 8 7.004 -6.079 -8.620 1.00 52.52 C ATOM 0 H ALA A 8 5.832 -3.911 -8.690 1.00 64.32 H new ATOM 0 HA ALA A 8 8.400 -4.611 -9.310 1.00 74.44 H new ATOM 0 HB1 ALA A 8 7.705 -6.909 -8.709 1.00 52.52 H new ATOM 0 HB2 ALA A 8 7.019 -5.700 -7.598 1.00 52.52 H new ATOM 0 HB3 ALA A 8 5.999 -6.425 -8.864 1.00 52.52 H new ATOM 137 N LYS A 9 6.304 -5.803 -11.572 1.00 54.43 N ATOM 138 CA LYS A 9 6.224 -6.319 -12.933 1.00 4.02 C ATOM 139 C LYS A 9 4.775 -6.580 -13.333 1.00 20.15 C ATOM 140 O LYS A 9 4.480 -7.545 -14.038 1.00 15.54 O ATOM 141 CB LYS A 9 7.039 -7.608 -13.061 1.00 2.30 C ATOM 142 CG LYS A 9 6.915 -8.527 -11.860 1.00 2.15 C ATOM 143 CD LYS A 9 5.506 -9.076 -11.720 1.00 3.21 C ATOM 144 CE LYS A 9 5.456 -10.243 -10.747 1.00 31.04 C ATOM 145 NZ LYS A 9 4.537 -9.975 -9.605 1.00 51.11 N ATOM 0 H LYS A 9 5.402 -5.700 -11.107 1.00 54.43 H new ATOM 0 HA LYS A 9 6.638 -5.566 -13.604 1.00 4.02 H new ATOM 0 HB2 LYS A 9 6.717 -8.145 -13.953 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.089 -7.352 -13.205 1.00 2.30 H new ATOM 0 HG2 LYS A 9 7.620 -9.353 -11.958 1.00 2.15 H new ATOM 0 HG3 LYS A 9 7.186 -7.983 -10.955 1.00 2.15 H new ATOM 0 HD2 LYS A 9 4.839 -8.285 -11.376 1.00 3.21 H new ATOM 0 HD3 LYS A 9 5.142 -9.398 -12.695 1.00 3.21 H new ATOM 0 HE2 LYS A 9 5.130 -11.140 -11.273 1.00 31.04 H new ATOM 0 HE3 LYS A 9 6.458 -10.443 -10.368 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 4.531 -10.794 -8.965 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 4.862 -9.134 -9.088 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 3.575 -9.810 -9.965 1.00 51.11 H new ATOM 159 N ILE A 10 3.875 -5.714 -12.878 1.00 15.11 N ATOM 160 CA ILE A 10 2.458 -5.850 -13.190 1.00 22.21 C ATOM 161 C ILE A 10 1.907 -4.573 -13.813 1.00 11.20 C ATOM 162 O ILE A 10 0.696 -4.351 -13.830 1.00 24.21 O ATOM 163 CB ILE A 10 1.636 -6.192 -11.934 1.00 31.23 C ATOM 164 CG1 ILE A 10 2.064 -5.307 -10.762 1.00 14.42 C ATOM 165 CG2 ILE A 10 1.794 -7.663 -11.580 1.00 53.45 C ATOM 166 CD1 ILE A 10 3.191 -5.896 -9.941 1.00 5.43 C ATOM 0 H ILE A 10 4.103 -4.911 -12.292 1.00 15.11 H new ATOM 0 HA ILE A 10 2.369 -6.667 -13.906 1.00 22.21 H new ATOM 0 HB ILE A 10 0.584 -6.001 -12.144 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.374 -4.335 -11.145 1.00 14.42 H new ATOM 0 HG13 ILE A 10 1.205 -5.135 -10.114 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.207 -7.888 -10.690 1.00 53.45 H new ATOM 0 HG22 ILE A 10 1.444 -8.277 -12.410 1.00 53.45 H new ATOM 0 HG23 ILE A 10 2.844 -7.880 -11.386 1.00 53.45 H new ATOM 0 HD11 ILE A 10 3.443 -5.216 -9.128 1.00 5.43 H new ATOM 0 HD12 ILE A 10 2.878 -6.855 -9.528 1.00 5.43 H new ATOM 0 HD13 ILE A 10 4.065 -6.042 -10.575 1.00 5.43 H new ATOM 178 N ILE A 11 2.803 -3.737 -14.327 1.00 45.23 N ATOM 179 CA ILE A 11 2.406 -2.483 -14.955 1.00 65.15 C ATOM 180 C ILE A 11 3.164 -2.257 -16.259 1.00 2.31 C ATOM 181 O ILE A 11 3.051 -1.200 -16.879 1.00 14.04 O ATOM 182 CB ILE A 11 2.649 -1.284 -14.019 1.00 11.33 C ATOM 183 CG1 ILE A 11 4.110 -0.834 -14.098 1.00 72.33 C ATOM 184 CG2 ILE A 11 2.277 -1.644 -12.588 1.00 10.44 C ATOM 185 CD1 ILE A 11 5.098 -1.933 -13.773 1.00 14.32 C ATOM 0 H ILE A 11 3.809 -3.906 -14.321 1.00 45.23 H new ATOM 0 HA ILE A 11 1.339 -2.559 -15.166 1.00 65.15 H new ATOM 0 HB ILE A 11 2.016 -0.457 -14.341 1.00 11.33 H new ATOM 0 HG12 ILE A 11 4.313 -0.459 -15.101 1.00 72.33 H new ATOM 0 HG13 ILE A 11 4.264 -0.003 -13.410 1.00 72.33 H new ATOM 0 HG21 ILE A 11 2.454 -0.786 -11.939 1.00 10.44 H new ATOM 0 HG22 ILE A 11 1.223 -1.920 -12.544 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.886 -2.484 -12.254 1.00 10.44 H new ATOM 0 HD11 ILE A 11 6.113 -1.544 -13.849 1.00 14.32 H new ATOM 0 HD12 ILE A 11 4.922 -2.293 -12.759 1.00 14.32 H new ATOM 0 HD13 ILE A 11 4.972 -2.756 -14.477 1.00 14.32 H new ATOM 197 N ALA A 12 3.935 -3.258 -16.670 1.00 34.21 N ATOM 198 CA ALA A 12 4.708 -3.170 -17.902 1.00 21.10 C ATOM 199 C ALA A 12 5.479 -4.461 -18.160 1.00 61.51 C ATOM 200 O ALA A 12 6.570 -4.441 -18.730 1.00 63.12 O ATOM 201 CB ALA A 12 5.662 -1.987 -17.845 1.00 72.21 C ATOM 0 H ALA A 12 4.041 -4.139 -16.168 1.00 34.21 H new ATOM 0 HA ALA A 12 4.012 -3.021 -18.727 1.00 21.10 H new ATOM 0 HB1 ALA A 12 6.232 -1.935 -18.772 1.00 72.21 H new ATOM 0 HB2 ALA A 12 5.093 -1.066 -17.717 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.346 -2.111 -17.005 1.00 72.21 H new