USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -168:sc= 1.34 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 9.540 -0.012 -3.843 1.00 0.00 N ATOM 18 CA ARG A 2 8.291 0.751 -4.129 1.00 0.00 C ATOM 19 C ARG A 2 6.968 -0.005 -3.833 1.00 0.00 C ATOM 20 O ARG A 2 6.293 -0.518 -4.720 1.00 0.00 O ATOM 21 CB ARG A 2 8.386 1.273 -5.592 1.00 0.00 C ATOM 22 CG ARG A 2 8.621 2.788 -5.745 1.00 0.00 C ATOM 23 CD ARG A 2 9.938 3.305 -5.142 1.00 0.00 C ATOM 24 NE ARG A 2 10.162 4.726 -5.495 1.00 0.00 N ATOM 25 CZ ARG A 2 11.263 5.287 -5.977 1.00 0.00 C ATOM 26 NH1 ARG A 2 12.380 4.632 -6.135 1.00 0.00 N ATOM 27 NH2 ARG A 2 11.266 6.544 -6.322 1.00 0.00 N ATOM 0 HA ARG A 2 8.233 1.584 -3.429 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.196 0.745 -6.095 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.464 1.012 -6.112 1.00 0.00 H new ATOM 0 HG2 ARG A 2 8.601 3.038 -6.806 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.792 3.318 -5.277 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.913 3.196 -4.058 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.770 2.701 -5.505 1.00 0.00 H new ATOM 0 HE ARG A 2 9.370 5.352 -5.349 1.00 0.00 H new ATOM 0 HH11 ARG A 2 12.432 3.645 -5.884 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.201 5.107 -6.510 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.418 7.102 -6.222 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.116 6.969 -6.692 1.00 0.00 H new ATOM 41 N ARG A 3 6.668 -0.142 -2.540 1.00 0.00 N ATOM 42 CA ARG A 3 5.650 -0.999 -1.899 1.00 0.00 C ATOM 43 C ARG A 3 5.595 -0.547 -0.420 1.00 0.00 C ATOM 44 O ARG A 3 5.893 0.598 -0.121 1.00 0.00 O ATOM 45 CB ARG A 3 6.024 -2.490 -2.159 1.00 0.00 C ATOM 46 CG ARG A 3 4.992 -3.586 -1.818 1.00 0.00 C ATOM 47 CD ARG A 3 5.616 -4.928 -1.384 1.00 0.00 C ATOM 48 NE ARG A 3 6.481 -4.800 -0.186 1.00 0.00 N ATOM 49 CZ ARG A 3 6.569 -5.631 0.840 1.00 0.00 C ATOM 50 NH1 ARG A 3 5.919 -6.760 0.886 1.00 0.00 N ATOM 51 NH2 ARG A 3 7.324 -5.342 1.861 1.00 0.00 N ATOM 0 H ARG A 3 7.179 0.395 -1.840 1.00 0.00 H new ATOM 0 HA ARG A 3 4.641 -0.904 -2.300 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.273 -2.588 -3.216 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.932 -2.705 -1.596 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.345 -3.224 -1.019 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.359 -3.757 -2.689 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.820 -5.643 -1.177 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.203 -5.334 -2.208 1.00 0.00 H new ATOM 0 HE ARG A 3 7.078 -3.974 -0.149 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.314 -7.032 0.111 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.016 -7.371 1.697 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.853 -4.470 1.874 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.387 -5.988 2.648 1.00 0.00 H new ATOM 65 N PHE A 4 5.025 -1.359 0.464 1.00 0.00 N ATOM 66 CA PHE A 4 3.816 -1.049 1.251 1.00 0.00 C ATOM 67 C PHE A 4 3.434 0.326 1.847 1.00 0.00 C ATOM 68 O PHE A 4 2.616 0.290 2.783 1.00 0.00 O ATOM 69 CB PHE A 4 3.410 -2.309 2.049 1.00 0.00 C ATOM 70 CG PHE A 4 2.829 -3.455 1.223 1.00 0.00 C ATOM 71 CD1 PHE A 4 1.939 -3.189 0.169 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.183 -4.795 1.476 1.00 0.00 C ATOM 73 CE1 PHE A 4 1.510 -4.206 -0.695 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.697 -5.828 0.650 1.00 0.00 C ATOM 75 CZ PHE A 4 1.892 -5.531 -0.460 1.00 0.00 C ATOM 0 H PHE A 4 5.398 -2.286 0.666 1.00 0.00 H new ATOM 0 HA PHE A 4 3.141 -0.752 0.448 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.286 -2.677 2.582 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.677 -2.020 2.802 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.578 -2.182 0.022 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.830 -5.032 2.307 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.884 -3.967 -1.542 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.946 -6.855 0.873 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.570 -6.318 -1.126 1.00 0.00 H new ATOM 85 N ASP A 5 3.289 1.282 0.931 1.00 0.00 N ATOM 86 CA ASP A 5 2.052 2.137 0.802 1.00 0.00 C ATOM 87 C ASP A 5 1.158 1.894 -0.433 1.00 0.00 C ATOM 88 O ASP A 5 0.202 2.648 -0.634 1.00 0.00 O ATOM 89 CB ASP A 5 2.188 3.598 1.271 1.00 0.00 C ATOM 90 CG ASP A 5 3.327 4.385 0.634 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.762 3.917 -0.432 1.00 0.00 O ATOM 92 OD2 ASP A 5 3.655 5.475 1.177 1.00 0.00 O ATOM 0 H ASP A 5 4.010 1.506 0.245 1.00 0.00 H new ATOM 0 HA ASP A 5 1.425 1.709 1.584 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.251 4.116 1.066 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.325 3.604 2.352 1.00 0.00 H new ATOM 97 N LEU A 6 1.176 0.674 -1.001 1.00 0.00 N ATOM 98 CA LEU A 6 0.190 0.265 -2.042 1.00 0.00 C ATOM 99 C LEU A 6 -0.737 -0.934 -1.744 1.00 0.00 C ATOM 100 O LEU A 6 -1.674 -1.114 -2.525 1.00 0.00 O ATOM 101 CB LEU A 6 0.782 0.318 -3.466 1.00 0.00 C ATOM 102 CG LEU A 6 2.155 -0.311 -3.740 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.230 -1.778 -3.332 1.00 0.00 C ATOM 104 CD2 LEU A 6 2.489 -0.196 -5.229 1.00 0.00 C ATOM 0 H LEU A 6 1.855 -0.049 -0.764 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.560 1.054 -1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.066 -0.159 -4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.840 1.367 -3.756 1.00 0.00 H new ATOM 0 HG LEU A 6 2.876 0.238 -3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.225 -2.166 -3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.031 -1.869 -2.264 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.487 -2.349 -3.889 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.464 -0.644 -5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.731 -0.717 -5.813 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.510 0.855 -5.517 1.00 0.00 H new ATOM 116 N LEU A 7 -0.767 -1.474 -0.521 1.00 0.00 N ATOM 117 CA LEU A 7 -1.950 -2.180 0.026 1.00 0.00 C ATOM 118 C LEU A 7 -2.728 -1.392 1.084 1.00 0.00 C ATOM 119 O LEU A 7 -3.952 -1.511 1.101 1.00 0.00 O ATOM 120 CB LEU A 7 -1.737 -3.669 0.377 1.00 0.00 C ATOM 121 CG LEU A 7 -1.019 -4.134 1.670 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.558 -3.042 2.631 1.00 0.00 C ATOM 123 CD2 LEU A 7 -1.898 -5.099 2.466 1.00 0.00 C ATOM 0 H LEU A 7 0.023 -1.439 0.124 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.620 -2.222 -0.833 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.725 -4.129 0.388 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.190 -4.109 -0.457 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.116 -4.606 1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.072 -3.498 3.493 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.147 -2.384 2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.419 -2.463 2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.372 -5.411 3.368 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.828 -4.601 2.742 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.122 -5.974 1.856 1.00 0.00 H new ATOM 135 N LYS A 8 -2.140 -0.315 1.637 1.00 0.00 N ATOM 136 CA LYS A 8 -2.934 0.788 2.215 1.00 0.00 C ATOM 137 C LYS A 8 -3.586 1.677 1.121 1.00 0.00 C ATOM 138 O LYS A 8 -4.289 2.630 1.467 1.00 0.00 O ATOM 139 CB LYS A 8 -2.149 1.580 3.291 1.00 0.00 C ATOM 140 CG LYS A 8 -1.372 0.825 4.411 1.00 0.00 C ATOM 141 CD LYS A 8 -1.886 -0.535 4.942 1.00 0.00 C ATOM 142 CE LYS A 8 -2.485 -0.591 6.362 1.00 0.00 C ATOM 143 NZ LYS A 8 -1.461 -0.676 7.440 1.00 0.00 N ATOM 0 H LYS A 8 -1.130 -0.184 1.696 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.769 0.338 2.752 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.430 2.210 2.768 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.858 2.246 3.783 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.357 0.666 4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.303 1.499 5.265 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.644 -0.897 4.248 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.056 -1.241 4.904 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.097 0.296 6.524 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.148 -1.453 6.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.934 -0.710 8.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.891 -1.536 7.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.842 0.159 7.398 1.00 0.00 H new ATOM 157 N ARG A 9 -3.464 1.301 -0.169 1.00 0.00 N ATOM 158 CA ARG A 9 -4.363 1.690 -1.280 1.00 0.00 C ATOM 159 C ARG A 9 -5.490 0.679 -1.508 1.00 0.00 C ATOM 160 O ARG A 9 -6.641 1.085 -1.458 1.00 0.00 O ATOM 161 CB ARG A 9 -3.574 1.946 -2.584 1.00 0.00 C ATOM 162 CG ARG A 9 -2.652 3.172 -2.449 1.00 0.00 C ATOM 163 CD ARG A 9 -1.731 3.406 -3.658 1.00 0.00 C ATOM 164 NE ARG A 9 -2.479 3.914 -4.829 1.00 0.00 N ATOM 165 CZ ARG A 9 -2.360 5.095 -5.418 1.00 0.00 C ATOM 166 NH1 ARG A 9 -1.468 5.980 -5.067 1.00 0.00 N ATOM 167 NH2 ARG A 9 -3.181 5.428 -6.374 1.00 0.00 N ATOM 0 H ARG A 9 -2.706 0.693 -0.480 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.834 2.626 -0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.979 1.066 -2.830 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.270 2.101 -3.408 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.267 4.059 -2.298 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.038 3.054 -1.556 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.951 4.118 -3.388 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.233 2.473 -3.922 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.169 3.279 -5.231 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.820 5.777 -4.306 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.419 6.875 -5.554 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.913 4.780 -6.667 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.092 6.336 -6.829 1.00 0.00 H new ATOM 181 N ILE A 10 -5.192 -0.619 -1.590 1.00 0.00 N ATOM 182 CA ILE A 10 -6.184 -1.683 -1.879 1.00 0.00 C ATOM 183 C ILE A 10 -7.248 -1.837 -0.771 1.00 0.00 C ATOM 184 O ILE A 10 -8.427 -1.927 -1.084 1.00 0.00 O ATOM 185 CB ILE A 10 -5.463 -3.022 -2.181 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.522 -2.898 -3.408 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.451 -4.169 -2.452 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.409 -3.953 -3.443 1.00 0.00 C ATOM 0 H ILE A 10 -4.246 -0.976 -1.458 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.735 -1.378 -2.769 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.883 -3.251 -1.287 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.115 -2.979 -4.319 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.070 -1.906 -3.409 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.897 -5.085 -2.658 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.085 -4.317 -1.578 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.072 -3.919 -3.312 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.792 -3.802 -4.329 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.791 -3.859 -2.550 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.852 -4.948 -3.474 1.00 0.00 H new ATOM 200 N LEU A 11 -6.890 -1.667 0.510 1.00 0.00 N ATOM 201 CA LEU A 11 -7.843 -1.758 1.637 1.00 0.00 C ATOM 202 C LEU A 11 -8.688 -0.470 1.868 1.00 0.00 C ATOM 203 O LEU A 11 -9.180 -0.236 2.970 1.00 0.00 O ATOM 204 CB LEU A 11 -7.120 -2.395 2.864 1.00 0.00 C ATOM 205 CG LEU A 11 -6.836 -1.551 4.132 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.766 -1.926 5.291 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.416 -1.786 4.653 1.00 0.00 C ATOM 0 H LEU A 11 -5.933 -1.462 0.799 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.652 -2.445 1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.712 -3.256 3.176 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.163 -2.778 2.511 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.987 -0.516 3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.532 -1.310 6.159 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.802 -1.758 4.995 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.627 -2.977 5.544 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.250 -1.179 5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.290 -2.839 4.904 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.696 -1.507 3.884 1.00 0.00 H new ATOM 219 N LYS A 12 -8.767 0.459 0.897 1.00 0.00 N ATOM 220 CA LYS A 12 -9.478 1.751 1.070 1.00 0.00 C ATOM 221 C LYS A 12 -10.974 1.488 1.361 1.00 0.00 C ATOM 222 O LYS A 12 -11.737 1.206 0.446 1.00 0.00 O ATOM 223 CB LYS A 12 -9.290 2.681 -0.162 1.00 0.00 C ATOM 224 CG LYS A 12 -8.715 4.079 0.141 1.00 0.00 C ATOM 225 CD LYS A 12 -7.223 4.105 0.531 1.00 0.00 C ATOM 226 CE LYS A 12 -7.002 4.870 1.841 1.00 0.00 C ATOM 227 NZ LYS A 12 -5.553 4.976 2.150 1.00 0.00 N ATOM 0 H LYS A 12 -8.345 0.342 -0.024 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.043 2.274 1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.631 2.183 -0.873 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.255 2.803 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.856 4.710 -0.736 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.293 4.525 0.950 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.855 3.084 0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.645 4.571 -0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.436 5.867 1.763 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.516 4.361 2.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.430 5.311 3.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.107 4.043 2.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.107 5.649 1.494 1.00 0.00 H new