USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 9.125 -0.898 -3.383 1.00 0.00 N ATOM 18 CA ARG A 2 7.710 -0.847 -3.841 1.00 0.00 C ATOM 19 C ARG A 2 6.794 -1.993 -3.427 1.00 0.00 C ATOM 20 O ARG A 2 5.773 -2.170 -4.082 1.00 0.00 O ATOM 21 CB ARG A 2 7.594 -0.439 -5.337 1.00 0.00 C ATOM 22 CG ARG A 2 6.984 0.976 -5.474 1.00 0.00 C ATOM 23 CD ARG A 2 5.475 1.029 -5.131 1.00 0.00 C ATOM 24 NE ARG A 2 5.067 2.294 -4.467 1.00 0.00 N ATOM 25 CZ ARG A 2 3.944 2.976 -4.618 1.00 0.00 C ATOM 26 NH1 ARG A 2 3.111 2.738 -5.598 1.00 0.00 N ATOM 27 NH2 ARG A 2 3.613 3.899 -3.759 1.00 0.00 N ATOM 0 HA ARG A 2 7.284 -0.037 -3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.579 -0.462 -5.802 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.974 -1.161 -5.869 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.522 1.661 -4.819 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.130 1.330 -6.495 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.897 0.905 -6.047 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.228 0.190 -4.481 1.00 0.00 H new ATOM 0 HE ARG A 2 5.740 2.687 -3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.318 2.006 -6.277 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.254 3.284 -5.683 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.221 4.099 -2.965 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.746 4.422 -3.881 1.00 0.00 H new ATOM 41 N ARG A 3 6.961 -2.596 -2.237 1.00 0.00 N ATOM 42 CA ARG A 3 5.769 -2.999 -1.445 1.00 0.00 C ATOM 43 C ARG A 3 5.943 -2.898 0.094 1.00 0.00 C ATOM 44 O ARG A 3 6.249 -3.922 0.683 1.00 0.00 O ATOM 45 CB ARG A 3 5.140 -4.324 -2.010 1.00 0.00 C ATOM 46 CG ARG A 3 5.644 -5.752 -1.696 1.00 0.00 C ATOM 47 CD ARG A 3 7.002 -6.092 -2.330 1.00 0.00 C ATOM 48 NE ARG A 3 6.884 -6.843 -3.606 1.00 0.00 N ATOM 49 CZ ARG A 3 6.817 -6.402 -4.854 1.00 0.00 C ATOM 50 NH1 ARG A 3 6.721 -5.138 -5.169 1.00 0.00 N ATOM 51 NH2 ARG A 3 6.803 -7.252 -5.843 1.00 0.00 N ATOM 0 H ARG A 3 7.863 -2.811 -1.811 1.00 0.00 H new ATOM 0 HA ARG A 3 5.000 -2.241 -1.594 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.091 -4.306 -1.716 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.168 -4.229 -3.095 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.720 -5.869 -0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.903 -6.472 -2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.552 -5.169 -2.510 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.588 -6.680 -1.623 1.00 0.00 H new ATOM 0 HE ARG A 3 6.849 -7.857 -3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.694 -4.430 -4.435 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.673 -4.859 -6.149 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.844 -8.254 -5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.751 -6.915 -6.804 1.00 0.00 H new ATOM 65 N PHE A 4 5.397 -1.817 0.727 1.00 0.00 N ATOM 66 CA PHE A 4 4.120 -1.839 1.516 1.00 0.00 C ATOM 67 C PHE A 4 3.343 -0.564 2.079 1.00 0.00 C ATOM 68 O PHE A 4 2.388 -0.831 2.830 1.00 0.00 O ATOM 69 CB PHE A 4 4.069 -3.062 2.488 1.00 0.00 C ATOM 70 CG PHE A 4 3.499 -4.404 1.991 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.984 -4.620 0.688 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.394 -5.451 2.923 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.437 -5.869 0.335 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.779 -6.671 2.589 1.00 0.00 C ATOM 75 CZ PHE A 4 2.307 -6.890 1.288 1.00 0.00 C ATOM 0 H PHE A 4 5.833 -0.895 0.705 1.00 0.00 H new ATOM 0 HA PHE A 4 3.474 -1.900 0.640 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.086 -3.247 2.833 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.486 -2.762 3.359 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.011 -3.822 -0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.794 -5.316 3.917 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.114 -6.043 -0.681 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.670 -7.442 3.338 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.850 -7.832 1.023 1.00 0.00 H new ATOM 85 N ASP A 5 3.345 0.656 1.473 1.00 0.00 N ATOM 86 CA ASP A 5 2.214 1.656 1.523 1.00 0.00 C ATOM 87 C ASP A 5 1.132 1.428 0.422 1.00 0.00 C ATOM 88 O ASP A 5 -0.030 1.856 0.545 1.00 0.00 O ATOM 89 CB ASP A 5 2.782 3.110 1.516 1.00 0.00 C ATOM 90 CG ASP A 5 3.587 3.467 0.257 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.762 2.590 -0.635 1.00 0.00 O ATOM 92 OD2 ASP A 5 3.873 4.663 0.051 1.00 0.00 O ATOM 0 H ASP A 5 4.139 0.987 0.925 1.00 0.00 H new ATOM 0 HA ASP A 5 1.684 1.500 2.463 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.954 3.812 1.615 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.419 3.243 2.390 1.00 0.00 H new ATOM 97 N LEU A 6 1.440 0.575 -0.567 1.00 0.00 N ATOM 98 CA LEU A 6 0.628 0.431 -1.814 1.00 0.00 C ATOM 99 C LEU A 6 -0.517 -0.595 -1.746 1.00 0.00 C ATOM 100 O LEU A 6 -1.592 -0.252 -2.254 1.00 0.00 O ATOM 101 CB LEU A 6 1.488 0.516 -3.112 1.00 0.00 C ATOM 102 CG LEU A 6 2.028 -0.702 -3.902 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.727 -1.720 -3.012 1.00 0.00 C ATOM 104 CD2 LEU A 6 0.959 -1.365 -4.773 1.00 0.00 C ATOM 0 H LEU A 6 2.254 -0.039 -0.538 1.00 0.00 H new ATOM 0 HA LEU A 6 0.017 1.330 -1.894 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.900 1.097 -3.823 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.361 1.116 -2.854 1.00 0.00 H new ATOM 0 HG LEU A 6 2.783 -0.297 -4.576 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.084 -2.551 -3.621 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.572 -1.247 -2.512 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.026 -2.092 -2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.395 -2.212 -5.303 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.141 -1.714 -4.143 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.578 -0.643 -5.495 1.00 0.00 H new ATOM 116 N LEU A 7 -0.504 -1.570 -0.810 1.00 0.00 N ATOM 117 CA LEU A 7 -1.793 -2.142 -0.347 1.00 0.00 C ATOM 118 C LEU A 7 -2.432 -1.354 0.819 1.00 0.00 C ATOM 119 O LEU A 7 -3.653 -1.212 0.835 1.00 0.00 O ATOM 120 CB LEU A 7 -1.805 -3.671 -0.181 1.00 0.00 C ATOM 121 CG LEU A 7 -0.713 -4.478 -0.908 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.812 -5.887 -0.322 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.882 -4.483 -2.437 1.00 0.00 C ATOM 0 H LEU A 7 0.333 -1.962 -0.379 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.474 -1.991 -1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.734 -3.893 0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.774 -4.038 -0.519 1.00 0.00 H new ATOM 0 HG LEU A 7 0.270 -4.032 -0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.064 -6.528 -0.789 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.636 -5.847 0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.806 -6.291 -0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.082 -5.068 -2.890 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.845 -4.924 -2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.840 -3.460 -2.811 1.00 0.00 H new ATOM 135 N LYS A 8 -1.638 -0.559 1.563 1.00 0.00 N ATOM 136 CA LYS A 8 -2.130 0.535 2.438 1.00 0.00 C ATOM 137 C LYS A 8 -2.573 1.817 1.663 1.00 0.00 C ATOM 138 O LYS A 8 -2.931 2.797 2.320 1.00 0.00 O ATOM 139 CB LYS A 8 -1.125 0.801 3.591 1.00 0.00 C ATOM 140 CG LYS A 8 -0.864 -0.261 4.702 1.00 0.00 C ATOM 141 CD LYS A 8 -1.404 -1.701 4.549 1.00 0.00 C ATOM 142 CE LYS A 8 -1.270 -2.488 5.875 1.00 0.00 C ATOM 143 NZ LYS A 8 -1.756 -3.895 5.775 1.00 0.00 N ATOM 0 H LYS A 8 -0.623 -0.656 1.577 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.059 0.194 2.896 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.162 1.020 3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.452 1.712 4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.216 -0.334 4.831 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.270 0.138 5.631 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.450 -1.670 4.244 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.857 -2.216 3.759 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.224 -2.493 6.183 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.830 -1.972 6.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.640 -4.369 6.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.761 -3.897 5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.206 -4.402 5.052 1.00 0.00 H new ATOM 157 N ARG A 9 -2.751 1.704 0.326 1.00 0.00 N ATOM 158 CA ARG A 9 -3.401 2.633 -0.636 1.00 0.00 C ATOM 159 C ARG A 9 -4.614 1.985 -1.328 1.00 0.00 C ATOM 160 O ARG A 9 -5.572 2.694 -1.606 1.00 0.00 O ATOM 161 CB ARG A 9 -2.361 3.163 -1.664 1.00 0.00 C ATOM 162 CG ARG A 9 -2.902 4.003 -2.848 1.00 0.00 C ATOM 163 CD ARG A 9 -1.767 4.448 -3.800 1.00 0.00 C ATOM 164 NE ARG A 9 -2.270 4.890 -5.126 1.00 0.00 N ATOM 165 CZ ARG A 9 -2.504 6.122 -5.558 1.00 0.00 C ATOM 166 NH1 ARG A 9 -2.394 7.173 -4.794 1.00 0.00 N ATOM 167 NH2 ARG A 9 -2.852 6.327 -6.799 1.00 0.00 N ATOM 0 H ARG A 9 -2.408 0.875 -0.159 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.785 3.485 -0.076 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.632 3.768 -1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.825 2.307 -2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.635 3.418 -3.404 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.420 4.882 -2.464 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.209 5.263 -3.338 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.069 3.622 -3.938 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.461 4.145 -5.795 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.117 7.067 -3.818 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.585 8.101 -5.172 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.945 5.539 -7.440 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.031 7.276 -7.128 1.00 0.00 H new ATOM 181 N ILE A 10 -4.626 0.659 -1.547 1.00 0.00 N ATOM 182 CA ILE A 10 -5.815 -0.076 -2.055 1.00 0.00 C ATOM 183 C ILE A 10 -6.937 -0.125 -0.995 1.00 0.00 C ATOM 184 O ILE A 10 -8.069 0.230 -1.300 1.00 0.00 O ATOM 185 CB ILE A 10 -5.437 -1.497 -2.567 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.535 -1.439 -3.828 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.656 -2.380 -2.909 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.688 -2.709 -4.000 1.00 0.00 C ATOM 0 H ILE A 10 -3.817 0.060 -1.380 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.202 0.476 -2.912 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.902 -1.945 -1.730 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.158 -1.299 -4.711 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.877 -0.573 -3.761 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.313 -3.354 -3.259 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.272 -2.510 -2.019 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.245 -1.900 -3.691 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.075 -2.619 -4.896 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.043 -2.837 -3.131 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.344 -3.574 -4.095 1.00 0.00 H new ATOM 200 N LEU A 11 -6.626 -0.466 0.269 1.00 0.00 N ATOM 201 CA LEU A 11 -7.649 -0.664 1.324 1.00 0.00 C ATOM 202 C LEU A 11 -8.302 0.639 1.835 1.00 0.00 C ATOM 203 O LEU A 11 -9.370 0.594 2.435 1.00 0.00 O ATOM 204 CB LEU A 11 -7.058 -1.543 2.455 1.00 0.00 C ATOM 205 CG LEU A 11 -6.600 -0.826 3.751 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.608 -0.971 4.895 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.286 -1.430 4.248 1.00 0.00 C ATOM 0 H LEU A 11 -5.669 -0.612 0.590 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.488 -1.194 0.872 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.806 -2.288 2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.203 -2.084 2.049 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.496 0.227 3.490 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.235 -0.450 5.777 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.563 -0.540 4.595 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.744 -2.027 5.128 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.972 -0.920 5.159 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.429 -2.490 4.457 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.519 -1.311 3.483 1.00 0.00 H new ATOM 219 N LYS A 12 -7.621 1.783 1.668 1.00 0.00 N ATOM 220 CA LYS A 12 -8.167 3.133 1.888 1.00 0.00 C ATOM 221 C LYS A 12 -7.476 4.130 0.947 1.00 0.00 C ATOM 222 O LYS A 12 -6.245 4.243 0.998 1.00 0.00 O ATOM 223 CB LYS A 12 -8.145 3.548 3.387 1.00 0.00 C ATOM 224 CG LYS A 12 -6.974 4.408 3.919 1.00 0.00 C ATOM 225 CD LYS A 12 -5.618 3.711 4.159 1.00 0.00 C ATOM 226 CE LYS A 12 -4.520 4.794 4.165 1.00 0.00 C ATOM 227 NZ LYS A 12 -3.338 4.462 5.004 1.00 0.00 N ATOM 0 H LYS A 12 -6.646 1.796 1.367 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.227 3.134 1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.068 4.091 3.590 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.176 2.634 3.980 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.811 5.224 3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.290 4.858 4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.628 3.174 5.107 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.424 2.976 3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.188 4.964 3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.951 5.730 4.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.648 5.239 4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.639 4.329 5.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.899 3.586 4.655 1.00 0.00 H new