USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= -0.0606 (180deg=-0.378) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 3.883 -1.117 -2.100 1.00 3.42 N ATOM 26 CA LEU A 2 5.125 -1.878 -2.170 1.00 63.51 C ATOM 27 C LEU A 2 6.261 -1.019 -2.716 1.00 2.14 C ATOM 28 O LEU A 2 7.436 -1.306 -2.487 1.00 23.33 O ATOM 29 CB LEU A 2 4.939 -3.116 -3.050 1.00 53.42 C ATOM 30 CG LEU A 2 4.713 -2.852 -4.539 1.00 75.03 C ATOM 31 CD1 LEU A 2 5.425 -3.899 -5.381 1.00 44.00 C ATOM 32 CD2 LEU A 2 3.225 -2.832 -4.857 1.00 75.04 C ATOM 0 HA LEU A 2 5.386 -2.193 -1.160 1.00 63.51 H new ATOM 0 HB2 LEU A 2 5.820 -3.749 -2.943 1.00 53.42 H new ATOM 0 HB3 LEU A 2 4.090 -3.684 -2.669 1.00 53.42 H new ATOM 0 HG LEU A 2 5.130 -1.875 -4.782 1.00 75.03 H new ATOM 0 HD11 LEU A 2 5.253 -3.695 -6.438 1.00 44.00 H new ATOM 0 HD12 LEU A 2 6.495 -3.866 -5.175 1.00 44.00 H new ATOM 0 HD13 LEU A 2 5.039 -4.888 -5.135 1.00 44.00 H new ATOM 0 HD21 LEU A 2 3.083 -2.643 -5.921 1.00 75.04 H new ATOM 0 HD22 LEU A 2 2.785 -3.795 -4.598 1.00 75.04 H new ATOM 0 HD23 LEU A 2 2.740 -2.044 -4.281 1.00 75.04 H new ATOM 44 N PHE A 3 5.903 0.038 -3.437 1.00 13.35 N ATOM 45 CA PHE A 3 6.892 0.941 -4.014 1.00 13.13 C ATOM 46 C PHE A 3 6.690 2.366 -3.505 1.00 62.51 C ATOM 47 O PHE A 3 7.648 3.045 -3.134 1.00 34.21 O ATOM 48 CB PHE A 3 6.806 0.916 -5.541 1.00 42.12 C ATOM 49 CG PHE A 3 7.505 -0.260 -6.162 1.00 2.34 C ATOM 50 CD1 PHE A 3 6.788 -1.226 -6.847 1.00 75.43 C ATOM 51 CD2 PHE A 3 8.880 -0.399 -6.059 1.00 11.45 C ATOM 52 CE1 PHE A 3 7.428 -2.310 -7.420 1.00 13.53 C ATOM 53 CE2 PHE A 3 9.526 -1.479 -6.629 1.00 75.12 C ATOM 54 CZ PHE A 3 8.798 -2.436 -7.309 1.00 65.45 C ATOM 0 H PHE A 3 4.935 0.291 -3.636 1.00 13.35 H new ATOM 0 HA PHE A 3 7.881 0.601 -3.707 1.00 13.13 H new ATOM 0 HB2 PHE A 3 5.757 0.903 -5.838 1.00 42.12 H new ATOM 0 HB3 PHE A 3 7.238 1.835 -5.936 1.00 42.12 H new ATOM 0 HD1 PHE A 3 5.716 -1.132 -6.935 1.00 75.43 H new ATOM 0 HD2 PHE A 3 9.453 0.346 -5.527 1.00 11.45 H new ATOM 0 HE1 PHE A 3 6.857 -3.056 -7.953 1.00 13.53 H new ATOM 0 HE2 PHE A 3 10.598 -1.575 -6.543 1.00 75.12 H new ATOM 0 HZ PHE A 3 9.301 -3.282 -7.754 1.00 65.45 H new ATOM 64 N ASP A 4 5.439 2.811 -3.492 1.00 32.12 N ATOM 65 CA ASP A 4 5.110 4.154 -3.029 1.00 1.13 C ATOM 66 C ASP A 4 5.589 4.367 -1.596 1.00 41.31 C ATOM 67 O ASP A 4 6.145 5.415 -1.265 1.00 61.30 O ATOM 68 CB ASP A 4 3.602 4.392 -3.116 1.00 72.01 C ATOM 69 CG ASP A 4 3.263 5.798 -3.571 1.00 32.03 C ATOM 70 OD1 ASP A 4 2.797 5.954 -4.719 1.00 50.51 O ATOM 71 OD2 ASP A 4 3.462 6.742 -2.778 1.00 24.30 O ATOM 0 H ASP A 4 4.636 2.261 -3.797 1.00 32.12 H new ATOM 0 HA ASP A 4 5.620 4.869 -3.674 1.00 1.13 H new ATOM 0 HB2 ASP A 4 3.163 3.674 -3.808 1.00 72.01 H new ATOM 0 HB3 ASP A 4 3.152 4.211 -2.140 1.00 72.01 H new ATOM 76 N LYS A 5 5.369 3.368 -0.749 1.00 74.41 N ATOM 77 CA LYS A 5 5.777 3.444 0.649 1.00 42.05 C ATOM 78 C LYS A 5 7.260 3.783 0.764 1.00 12.31 C ATOM 79 O LYS A 5 7.684 4.438 1.717 1.00 14.10 O ATOM 80 CB LYS A 5 5.489 2.119 1.359 1.00 44.34 C ATOM 81 CG LYS A 5 4.013 1.878 1.621 1.00 11.11 C ATOM 82 CD LYS A 5 3.424 2.951 2.522 1.00 62.21 C ATOM 83 CE LYS A 5 2.828 2.351 3.786 1.00 1.33 C ATOM 84 NZ LYS A 5 2.121 3.374 4.605 1.00 1.54 N ATOM 0 H LYS A 5 4.910 2.494 -1.006 1.00 74.41 H new ATOM 0 HA LYS A 5 5.202 4.237 1.127 1.00 42.05 H new ATOM 0 HB2 LYS A 5 5.881 1.300 0.755 1.00 44.34 H new ATOM 0 HB3 LYS A 5 6.026 2.101 2.308 1.00 44.34 H new ATOM 0 HG2 LYS A 5 3.473 1.860 0.674 1.00 11.11 H new ATOM 0 HG3 LYS A 5 3.880 0.900 2.083 1.00 11.11 H new ATOM 0 HD2 LYS A 5 4.199 3.669 2.789 1.00 62.21 H new ATOM 0 HD3 LYS A 5 2.654 3.500 1.980 1.00 62.21 H new ATOM 0 HE2 LYS A 5 2.132 1.556 3.518 1.00 1.33 H new ATOM 0 HE3 LYS A 5 3.620 1.894 4.380 1.00 1.33 H new ATOM 0 HZ1 LYS A 5 1.729 2.926 5.458 1.00 1.54 H new ATOM 0 HZ2 LYS A 5 2.791 4.120 4.883 1.00 1.54 H new ATOM 0 HZ3 LYS A 5 1.349 3.792 4.048 1.00 1.54 H new ATOM 98 N ILE A 6 8.042 3.335 -0.212 1.00 4.33 N ATOM 99 CA ILE A 6 9.477 3.594 -0.220 1.00 12.34 C ATOM 100 C ILE A 6 9.796 4.901 -0.938 1.00 74.25 C ATOM 101 O ILE A 6 10.706 5.631 -0.547 1.00 24.55 O ATOM 102 CB ILE A 6 10.252 2.448 -0.895 1.00 22.42 C ATOM 103 CG1 ILE A 6 10.022 1.135 -0.143 1.00 3.13 C ATOM 104 CG2 ILE A 6 11.736 2.776 -0.956 1.00 44.14 C ATOM 105 CD1 ILE A 6 8.764 0.409 -0.565 1.00 11.44 C ATOM 0 H ILE A 6 7.707 2.791 -1.007 1.00 4.33 H new ATOM 0 HA ILE A 6 9.790 3.669 0.821 1.00 12.34 H new ATOM 0 HB ILE A 6 9.883 2.331 -1.914 1.00 22.42 H new ATOM 0 HG12 ILE A 6 10.879 0.481 -0.300 1.00 3.13 H new ATOM 0 HG13 ILE A 6 9.971 1.342 0.926 1.00 3.13 H new ATOM 0 HG21 ILE A 6 12.270 1.956 -1.436 1.00 44.14 H new ATOM 0 HG22 ILE A 6 11.883 3.691 -1.530 1.00 44.14 H new ATOM 0 HG23 ILE A 6 12.119 2.917 0.055 1.00 44.14 H new ATOM 0 HD11 ILE A 6 8.666 -0.512 0.009 1.00 11.44 H new ATOM 0 HD12 ILE A 6 7.898 1.045 -0.382 1.00 11.44 H new ATOM 0 HD13 ILE A 6 8.821 0.170 -1.627 1.00 11.44 H new ATOM 117 N ARG A 7 9.038 5.191 -1.991 1.00 63.54 N ATOM 118 CA ARG A 7 9.239 6.410 -2.765 1.00 25.20 C ATOM 119 C ARG A 7 9.309 7.629 -1.850 1.00 73.00 C ATOM 120 O ARG A 7 10.236 8.433 -1.942 1.00 13.12 O ATOM 121 CB ARG A 7 8.111 6.586 -3.782 1.00 73.24 C ATOM 122 CG ARG A 7 8.563 6.439 -5.226 1.00 24.21 C ATOM 123 CD ARG A 7 8.767 4.979 -5.600 1.00 3.01 C ATOM 124 NE ARG A 7 8.622 4.757 -7.036 1.00 23.51 N ATOM 125 CZ ARG A 7 9.552 5.081 -7.927 1.00 60.05 C ATOM 126 NH1 ARG A 7 10.688 5.639 -7.532 1.00 61.14 N ATOM 127 NH2 ARG A 7 9.347 4.847 -9.217 1.00 75.13 N ATOM 0 H ARG A 7 8.279 4.598 -2.327 1.00 63.54 H new ATOM 0 HA ARG A 7 10.186 6.321 -3.296 1.00 25.20 H new ATOM 0 HB2 ARG A 7 7.332 5.852 -3.578 1.00 73.24 H new ATOM 0 HB3 ARG A 7 7.664 7.571 -3.649 1.00 73.24 H new ATOM 0 HG2 ARG A 7 7.821 6.885 -5.888 1.00 24.21 H new ATOM 0 HG3 ARG A 7 9.493 6.987 -5.375 1.00 24.21 H new ATOM 0 HD2 ARG A 7 9.759 4.658 -5.282 1.00 3.01 H new ATOM 0 HD3 ARG A 7 8.046 4.363 -5.063 1.00 3.01 H new ATOM 0 HE ARG A 7 7.759 4.330 -7.373 1.00 23.51 H new ATOM 0 HH11 ARG A 7 10.850 5.821 -6.541 1.00 61.14 H new ATOM 0 HH12 ARG A 7 11.400 5.887 -8.219 1.00 61.14 H new ATOM 0 HH21 ARG A 7 8.474 4.418 -9.525 1.00 75.13 H new ATOM 0 HH22 ARG A 7 10.062 5.096 -9.900 1.00 75.13 H new ATOM 141 N GLN A 8 8.322 7.758 -0.969 1.00 53.33 N ATOM 142 CA GLN A 8 8.271 8.880 -0.039 1.00 73.11 C ATOM 143 C GLN A 8 9.582 9.010 0.729 1.00 34.13 C ATOM 144 O GLN A 8 9.952 10.100 1.166 1.00 61.23 O ATOM 145 CB GLN A 8 7.108 8.706 0.939 1.00 15.10 C ATOM 146 CG GLN A 8 7.374 7.675 2.024 1.00 11.31 C ATOM 147 CD GLN A 8 6.218 7.538 2.995 1.00 72.10 C ATOM 148 OE1 GLN A 8 6.310 7.952 4.151 1.00 23.20 O ATOM 149 NE2 GLN A 8 5.120 6.954 2.529 1.00 14.34 N ATOM 0 H GLN A 8 7.548 7.100 -0.880 1.00 53.33 H new ATOM 0 HA GLN A 8 8.118 9.792 -0.616 1.00 73.11 H new ATOM 0 HB2 GLN A 8 6.891 9.666 1.407 1.00 15.10 H new ATOM 0 HB3 GLN A 8 6.217 8.414 0.383 1.00 15.10 H new ATOM 0 HG2 GLN A 8 7.571 6.708 1.561 1.00 11.31 H new ATOM 0 HG3 GLN A 8 8.273 7.955 2.573 1.00 11.31 H new ATOM 0 HE21 GLN A 8 5.087 6.626 1.564 1.00 14.34 H new ATOM 0 HE22 GLN A 8 4.309 6.834 3.136 1.00 14.34 H new ATOM 158 N VAL A 9 10.280 7.891 0.892 1.00 61.41 N ATOM 159 CA VAL A 9 11.551 7.879 1.607 1.00 15.43 C ATOM 160 C VAL A 9 12.698 8.302 0.696 1.00 32.25 C ATOM 161 O VAL A 9 13.671 8.906 1.147 1.00 2.34 O ATOM 162 CB VAL A 9 11.856 6.485 2.187 1.00 41.44 C ATOM 163 CG1 VAL A 9 13.251 6.034 1.784 1.00 65.55 C ATOM 164 CG2 VAL A 9 11.706 6.493 3.700 1.00 11.34 C ATOM 0 H VAL A 9 9.987 6.980 0.538 1.00 61.41 H new ATOM 0 HA VAL A 9 11.460 8.592 2.426 1.00 15.43 H new ATOM 0 HB VAL A 9 11.137 5.775 1.778 1.00 41.44 H new ATOM 0 HG11 VAL A 9 13.449 5.047 2.202 1.00 65.55 H new ATOM 0 HG12 VAL A 9 13.319 5.987 0.697 1.00 65.55 H new ATOM 0 HG13 VAL A 9 13.986 6.744 2.163 1.00 65.55 H new ATOM 0 HG21 VAL A 9 11.925 5.500 4.093 1.00 11.34 H new ATOM 0 HG22 VAL A 9 12.400 7.215 4.131 1.00 11.34 H new ATOM 0 HG23 VAL A 9 10.685 6.770 3.963 1.00 11.34 H new ATOM 174 N ILE A 10 12.576 7.980 -0.587 1.00 2.10 N ATOM 175 CA ILE A 10 13.603 8.328 -1.562 1.00 34.13 C ATOM 176 C ILE A 10 13.785 9.839 -1.653 1.00 14.21 C ATOM 177 O ILE A 10 14.882 10.356 -1.442 1.00 13.30 O ATOM 178 CB ILE A 10 13.261 7.778 -2.959 1.00 42.02 C ATOM 179 CG1 ILE A 10 12.925 6.288 -2.877 1.00 20.44 C ATOM 180 CG2 ILE A 10 14.419 8.013 -3.918 1.00 53.12 C ATOM 181 CD1 ILE A 10 12.684 5.647 -4.225 1.00 54.05 C ATOM 0 H ILE A 10 11.777 7.479 -0.976 1.00 2.10 H new ATOM 0 HA ILE A 10 14.532 7.873 -1.219 1.00 34.13 H new ATOM 0 HB ILE A 10 12.387 8.308 -3.338 1.00 42.02 H new ATOM 0 HG12 ILE A 10 13.741 5.767 -2.377 1.00 20.44 H new ATOM 0 HG13 ILE A 10 12.037 6.158 -2.258 1.00 20.44 H new ATOM 0 HG21 ILE A 10 14.163 7.619 -4.901 1.00 53.12 H new ATOM 0 HG22 ILE A 10 14.616 9.082 -3.996 1.00 53.12 H new ATOM 0 HG23 ILE A 10 15.309 7.506 -3.545 1.00 53.12 H new ATOM 0 HD11 ILE A 10 12.451 4.591 -4.089 1.00 54.05 H new ATOM 0 HD12 ILE A 10 11.848 6.142 -4.719 1.00 54.05 H new ATOM 0 HD13 ILE A 10 13.579 5.745 -4.840 1.00 54.05 H new ATOM 193 N ARG A 11 12.701 10.542 -1.967 1.00 4.22 N ATOM 194 CA ARG A 11 12.741 11.995 -2.085 1.00 61.21 C ATOM 195 C ARG A 11 13.734 12.426 -3.160 1.00 64.33 C ATOM 196 O ARG A 11 14.322 13.504 -3.081 1.00 45.55 O ATOM 197 CB ARG A 11 13.119 12.627 -0.744 1.00 75.12 C ATOM 198 CG ARG A 11 12.152 12.293 0.380 1.00 32.12 C ATOM 199 CD ARG A 11 10.720 12.643 0.006 1.00 20.02 C ATOM 200 NE ARG A 11 10.560 14.067 -0.274 1.00 0.44 N ATOM 201 CZ ARG A 11 10.474 14.997 0.672 1.00 62.14 C ATOM 202 NH1 ARG A 11 10.533 14.654 1.951 1.00 63.41 N ATOM 203 NH2 ARG A 11 10.330 16.273 0.338 1.00 74.13 N ATOM 0 H ARG A 11 11.785 10.129 -2.144 1.00 4.22 H new ATOM 0 HA ARG A 11 11.747 12.338 -2.374 1.00 61.21 H new ATOM 0 HB2 ARG A 11 14.118 12.294 -0.464 1.00 75.12 H new ATOM 0 HB3 ARG A 11 13.166 13.710 -0.862 1.00 75.12 H new ATOM 0 HG2 ARG A 11 12.218 11.231 0.615 1.00 32.12 H new ATOM 0 HG3 ARG A 11 12.437 12.837 1.280 1.00 32.12 H new ATOM 0 HD2 ARG A 11 10.423 12.066 -0.869 1.00 20.02 H new ATOM 0 HD3 ARG A 11 10.053 12.356 0.819 1.00 20.02 H new ATOM 0 HE ARG A 11 10.512 14.364 -1.248 1.00 0.44 H new ATOM 0 HH11 ARG A 11 10.645 13.674 2.212 1.00 63.41 H new ATOM 0 HH12 ARG A 11 10.467 15.370 2.675 1.00 63.41 H new ATOM 0 HH21 ARG A 11 10.285 16.541 -0.645 1.00 74.13 H new ATOM 0 HH22 ARG A 11 10.264 16.986 1.064 1.00 74.13 H new ATOM 217 N LYS A 12 13.917 11.575 -4.165 1.00 2.14 N ATOM 218 CA LYS A 12 14.838 11.867 -5.257 1.00 23.53 C ATOM 219 C LYS A 12 14.539 13.230 -5.872 1.00 21.04 C ATOM 220 O LYS A 12 15.270 13.703 -6.742 1.00 5.44 O ATOM 221 CB LYS A 12 14.748 10.780 -6.331 1.00 4.03 C ATOM 222 CG LYS A 12 13.592 10.973 -7.296 1.00 14.02 C ATOM 223 CD LYS A 12 12.253 10.933 -6.577 1.00 63.13 C ATOM 224 CE LYS A 12 11.107 10.690 -7.547 1.00 61.20 C ATOM 225 NZ LYS A 12 11.165 9.327 -8.144 1.00 31.44 N ATOM 0 H LYS A 12 13.439 10.677 -4.245 1.00 2.14 H new ATOM 0 HA LYS A 12 15.849 11.886 -4.851 1.00 23.53 H new ATOM 0 HB2 LYS A 12 15.681 10.759 -6.894 1.00 4.03 H new ATOM 0 HB3 LYS A 12 14.647 9.809 -5.846 1.00 4.03 H new ATOM 0 HG2 LYS A 12 13.702 11.928 -7.810 1.00 14.02 H new ATOM 0 HG3 LYS A 12 13.620 10.195 -8.059 1.00 14.02 H new ATOM 0 HD2 LYS A 12 12.267 10.145 -5.824 1.00 63.13 H new ATOM 0 HD3 LYS A 12 12.093 11.874 -6.051 1.00 63.13 H new ATOM 0 HE2 LYS A 12 10.158 10.819 -7.027 1.00 61.20 H new ATOM 0 HE3 LYS A 12 11.139 11.436 -8.341 1.00 61.20 H new ATOM 0 HZ1 LYS A 12 10.224 9.064 -8.501 1.00 31.44 H new ATOM 0 HZ2 LYS A 12 11.848 9.320 -8.928 1.00 31.44 H new ATOM 0 HZ3 LYS A 12 11.463 8.643 -7.420 1.00 31.44 H new