USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=0 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 K(o=0,f=-0.76) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 3.877 -1.529 -1.822 1.00 44.14 N ATOM 26 CA LEU A 2 5.151 -2.220 -1.991 1.00 71.25 C ATOM 27 C LEU A 2 6.186 -1.304 -2.636 1.00 24.13 C ATOM 28 O LEU A 2 7.390 -1.537 -2.526 1.00 4.31 O ATOM 29 CB LEU A 2 4.963 -3.476 -2.845 1.00 12.32 C ATOM 30 CG LEU A 2 4.629 -3.242 -4.319 1.00 10.24 C ATOM 31 CD1 LEU A 2 5.249 -4.327 -5.185 1.00 42.21 C ATOM 32 CD2 LEU A 2 3.122 -3.190 -4.522 1.00 72.54 C ATOM 0 HA LEU A 2 5.513 -2.509 -1.004 1.00 71.25 H new ATOM 0 HB2 LEU A 2 5.876 -4.069 -2.790 1.00 12.32 H new ATOM 0 HB3 LEU A 2 4.167 -4.075 -2.403 1.00 12.32 H new ATOM 0 HG LEU A 2 5.049 -2.282 -4.620 1.00 10.24 H new ATOM 0 HD11 LEU A 2 5.001 -4.144 -6.231 1.00 42.21 H new ATOM 0 HD12 LEU A 2 6.332 -4.316 -5.062 1.00 42.21 H new ATOM 0 HD13 LEU A 2 4.859 -5.300 -4.884 1.00 42.21 H new ATOM 0 HD21 LEU A 2 2.902 -3.023 -5.576 1.00 72.54 H new ATOM 0 HD22 LEU A 2 2.679 -4.134 -4.204 1.00 72.54 H new ATOM 0 HD23 LEU A 2 2.703 -2.376 -3.931 1.00 72.54 H new ATOM 44 N PHE A 3 5.710 -0.261 -3.306 1.00 51.54 N ATOM 45 CA PHE A 3 6.594 0.692 -3.967 1.00 43.05 C ATOM 46 C PHE A 3 6.359 2.106 -3.444 1.00 64.01 C ATOM 47 O PHE A 3 7.306 2.843 -3.170 1.00 4.24 O ATOM 48 CB PHE A 3 6.379 0.654 -5.482 1.00 11.32 C ATOM 49 CG PHE A 3 7.050 -0.509 -6.154 1.00 63.00 C ATOM 50 CD1 PHE A 3 6.332 -1.357 -6.982 1.00 42.51 C ATOM 51 CD2 PHE A 3 8.400 -0.755 -5.957 1.00 74.32 C ATOM 52 CE1 PHE A 3 6.947 -2.428 -7.603 1.00 1.24 C ATOM 53 CE2 PHE A 3 9.020 -1.825 -6.575 1.00 51.43 C ATOM 54 CZ PHE A 3 8.293 -2.663 -7.398 1.00 14.41 C ATOM 0 H PHE A 3 4.716 -0.054 -3.406 1.00 51.54 H new ATOM 0 HA PHE A 3 7.623 0.408 -3.746 1.00 43.05 H new ATOM 0 HB2 PHE A 3 5.309 0.615 -5.688 1.00 11.32 H new ATOM 0 HB3 PHE A 3 6.754 1.580 -5.917 1.00 11.32 H new ATOM 0 HD1 PHE A 3 5.279 -1.179 -7.144 1.00 42.51 H new ATOM 0 HD2 PHE A 3 8.973 -0.104 -5.314 1.00 74.32 H new ATOM 0 HE1 PHE A 3 6.376 -3.080 -8.247 1.00 1.24 H new ATOM 0 HE2 PHE A 3 10.073 -2.006 -6.414 1.00 51.43 H new ATOM 0 HZ PHE A 3 8.776 -3.500 -7.880 1.00 14.41 H new ATOM 64 N ASP A 4 5.091 2.477 -3.309 1.00 50.12 N ATOM 65 CA ASP A 4 4.730 3.802 -2.819 1.00 1.14 C ATOM 66 C ASP A 4 5.350 4.062 -1.449 1.00 42.02 C ATOM 67 O ASP A 4 5.924 5.124 -1.207 1.00 22.12 O ATOM 68 CB ASP A 4 3.209 3.943 -2.738 1.00 62.15 C ATOM 69 CG ASP A 4 2.737 5.336 -3.104 1.00 13.32 C ATOM 70 OD1 ASP A 4 1.671 5.453 -3.744 1.00 72.14 O ATOM 71 OD2 ASP A 4 3.432 6.310 -2.748 1.00 44.45 O ATOM 0 H ASP A 4 4.296 1.879 -3.532 1.00 50.12 H new ATOM 0 HA ASP A 4 5.119 4.540 -3.521 1.00 1.14 H new ATOM 0 HB2 ASP A 4 2.744 3.218 -3.405 1.00 62.15 H new ATOM 0 HB3 ASP A 4 2.878 3.704 -1.727 1.00 62.15 H new ATOM 76 N LYS A 5 5.230 3.086 -0.556 1.00 71.30 N ATOM 77 CA LYS A 5 5.778 3.207 0.790 1.00 41.34 C ATOM 78 C LYS A 5 7.250 3.604 0.743 1.00 2.25 C ATOM 79 O LYS A 5 7.746 4.289 1.639 1.00 62.22 O ATOM 80 CB LYS A 5 5.618 1.888 1.549 1.00 42.23 C ATOM 81 CG LYS A 5 4.171 1.512 1.816 1.00 1.03 C ATOM 82 CD LYS A 5 3.488 2.529 2.715 1.00 55.24 C ATOM 83 CE LYS A 5 4.166 2.619 4.073 1.00 65.33 C ATOM 84 NZ LYS A 5 3.377 3.437 5.034 1.00 4.44 N ATOM 0 H LYS A 5 4.757 2.201 -0.740 1.00 71.30 H new ATOM 0 HA LYS A 5 5.225 3.988 1.312 1.00 41.34 H new ATOM 0 HB2 LYS A 5 6.093 1.090 0.978 1.00 42.23 H new ATOM 0 HB3 LYS A 5 6.148 1.959 2.499 1.00 42.23 H new ATOM 0 HG2 LYS A 5 3.632 1.440 0.871 1.00 1.03 H new ATOM 0 HG3 LYS A 5 4.130 0.527 2.282 1.00 1.03 H new ATOM 0 HD2 LYS A 5 3.502 3.507 2.235 1.00 55.24 H new ATOM 0 HD3 LYS A 5 2.442 2.254 2.847 1.00 55.24 H new ATOM 0 HE2 LYS A 5 4.304 1.616 4.477 1.00 65.33 H new ATOM 0 HE3 LYS A 5 5.158 3.054 3.955 1.00 65.33 H new ATOM 0 HZ1 LYS A 5 3.873 3.474 5.947 1.00 4.44 H new ATOM 0 HZ2 LYS A 5 3.267 4.401 4.661 1.00 4.44 H new ATOM 0 HZ3 LYS A 5 2.439 3.008 5.166 1.00 4.44 H new ATOM 98 N ILE A 6 7.942 3.172 -0.305 1.00 23.40 N ATOM 99 CA ILE A 6 9.357 3.485 -0.468 1.00 34.51 C ATOM 100 C ILE A 6 9.546 4.791 -1.231 1.00 41.10 C ATOM 101 O ILE A 6 10.466 5.559 -0.949 1.00 23.32 O ATOM 102 CB ILE A 6 10.101 2.358 -1.209 1.00 32.13 C ATOM 103 CG1 ILE A 6 10.001 1.049 -0.423 1.00 62.31 C ATOM 104 CG2 ILE A 6 11.557 2.740 -1.429 1.00 13.31 C ATOM 105 CD1 ILE A 6 8.733 0.272 -0.701 1.00 41.22 C ATOM 0 H ILE A 6 7.546 2.604 -1.054 1.00 23.40 H new ATOM 0 HA ILE A 6 9.775 3.588 0.533 1.00 34.51 H new ATOM 0 HB ILE A 6 9.633 2.212 -2.183 1.00 32.13 H new ATOM 0 HG12 ILE A 6 10.861 0.424 -0.664 1.00 62.31 H new ATOM 0 HG13 ILE A 6 10.056 1.270 0.643 1.00 62.31 H new ATOM 0 HG21 ILE A 6 12.069 1.934 -1.954 1.00 13.31 H new ATOM 0 HG22 ILE A 6 11.608 3.651 -2.025 1.00 13.31 H new ATOM 0 HG23 ILE A 6 12.038 2.909 -0.466 1.00 13.31 H new ATOM 0 HD11 ILE A 6 8.730 -0.644 -0.110 1.00 41.22 H new ATOM 0 HD12 ILE A 6 7.868 0.879 -0.434 1.00 41.22 H new ATOM 0 HD13 ILE A 6 8.686 0.020 -1.760 1.00 41.22 H new ATOM 117 N ARG A 7 8.668 5.038 -2.198 1.00 2.13 N ATOM 118 CA ARG A 7 8.738 6.252 -3.001 1.00 42.44 C ATOM 119 C ARG A 7 8.862 7.486 -2.112 1.00 54.44 C ATOM 120 O ARG A 7 9.742 8.322 -2.314 1.00 52.43 O ATOM 121 CB ARG A 7 7.499 6.373 -3.891 1.00 3.14 C ATOM 122 CG ARG A 7 7.799 6.234 -5.374 1.00 75.53 C ATOM 123 CD ARG A 7 8.049 4.784 -5.758 1.00 60.50 C ATOM 124 NE ARG A 7 7.783 4.538 -7.173 1.00 2.01 N ATOM 125 CZ ARG A 7 8.643 4.827 -8.143 1.00 40.52 C ATOM 126 NH1 ARG A 7 9.818 5.369 -7.853 1.00 13.52 N ATOM 127 NH2 ARG A 7 8.329 4.574 -9.407 1.00 54.33 N ATOM 0 H ARG A 7 7.900 4.413 -2.444 1.00 2.13 H new ATOM 0 HA ARG A 7 9.625 6.190 -3.632 1.00 42.44 H new ATOM 0 HB2 ARG A 7 6.778 5.608 -3.602 1.00 3.14 H new ATOM 0 HB3 ARG A 7 7.027 7.339 -3.713 1.00 3.14 H new ATOM 0 HG2 ARG A 7 6.963 6.626 -5.954 1.00 75.53 H new ATOM 0 HG3 ARG A 7 8.673 6.835 -5.628 1.00 75.53 H new ATOM 0 HD2 ARG A 7 9.083 4.523 -5.533 1.00 60.50 H new ATOM 0 HD3 ARG A 7 7.417 4.135 -5.152 1.00 60.50 H new ATOM 0 HE ARG A 7 6.888 4.122 -7.430 1.00 2.01 H new ATOM 0 HH11 ARG A 7 10.064 5.565 -6.883 1.00 13.52 H new ATOM 0 HH12 ARG A 7 10.476 5.590 -8.600 1.00 13.52 H new ATOM 0 HH21 ARG A 7 7.426 4.157 -9.635 1.00 54.33 H new ATOM 0 HH22 ARG A 7 8.990 4.796 -10.151 1.00 54.33 H new ATOM 141 N GLN A 8 7.973 7.592 -1.130 1.00 2.55 N ATOM 142 CA GLN A 8 7.982 8.725 -0.211 1.00 64.10 C ATOM 143 C GLN A 8 9.364 8.913 0.407 1.00 11.12 C ATOM 144 O GLN A 8 9.737 10.021 0.793 1.00 42.14 O ATOM 145 CB GLN A 8 6.941 8.523 0.891 1.00 53.41 C ATOM 146 CG GLN A 8 7.361 7.516 1.949 1.00 4.51 C ATOM 147 CD GLN A 8 6.325 7.352 3.043 1.00 73.42 C ATOM 148 OE1 GLN A 8 5.154 7.688 2.860 1.00 22.33 O ATOM 149 NE2 GLN A 8 6.750 6.832 4.188 1.00 32.33 N ATOM 0 H GLN A 8 7.238 6.908 -0.950 1.00 2.55 H new ATOM 0 HA GLN A 8 7.732 9.622 -0.777 1.00 64.10 H new ATOM 0 HB2 GLN A 8 6.743 9.481 1.372 1.00 53.41 H new ATOM 0 HB3 GLN A 8 6.005 8.194 0.439 1.00 53.41 H new ATOM 0 HG2 GLN A 8 7.540 6.551 1.476 1.00 4.51 H new ATOM 0 HG3 GLN A 8 8.305 7.833 2.392 1.00 4.51 H new ATOM 0 HE21 GLN A 8 7.729 6.568 4.296 1.00 32.33 H new ATOM 0 HE22 GLN A 8 6.097 6.697 4.960 1.00 32.33 H new ATOM 158 N VAL A 9 10.119 7.823 0.499 1.00 2.12 N ATOM 159 CA VAL A 9 11.460 7.868 1.070 1.00 0.10 C ATOM 160 C VAL A 9 12.485 8.311 0.032 1.00 72.23 C ATOM 161 O VAL A 9 13.482 8.953 0.363 1.00 33.04 O ATOM 162 CB VAL A 9 11.876 6.497 1.634 1.00 63.42 C ATOM 163 CG1 VAL A 9 13.234 6.084 1.086 1.00 31.40 C ATOM 164 CG2 VAL A 9 11.893 6.529 3.155 1.00 63.04 C ATOM 0 H VAL A 9 9.825 6.898 0.185 1.00 2.12 H new ATOM 0 HA VAL A 9 11.434 8.594 1.883 1.00 0.10 H new ATOM 0 HB VAL A 9 11.142 5.756 1.318 1.00 63.42 H new ATOM 0 HG11 VAL A 9 13.512 5.113 1.496 1.00 31.40 H new ATOM 0 HG12 VAL A 9 13.183 6.018 -0.001 1.00 31.40 H new ATOM 0 HG13 VAL A 9 13.982 6.825 1.370 1.00 31.40 H new ATOM 0 HG21 VAL A 9 12.189 5.552 3.536 1.00 63.04 H new ATOM 0 HG22 VAL A 9 12.604 7.282 3.495 1.00 63.04 H new ATOM 0 HG23 VAL A 9 10.898 6.776 3.525 1.00 63.04 H new ATOM 174 N ILE A 10 12.232 7.964 -1.226 1.00 24.12 N ATOM 175 CA ILE A 10 13.132 8.327 -2.313 1.00 44.13 C ATOM 176 C ILE A 10 13.250 9.842 -2.447 1.00 71.40 C ATOM 177 O ILE A 10 14.343 10.400 -2.352 1.00 13.45 O ATOM 178 CB ILE A 10 12.659 7.740 -3.656 1.00 30.31 C ATOM 179 CG1 ILE A 10 12.396 6.239 -3.516 1.00 71.14 C ATOM 180 CG2 ILE A 10 13.691 8.003 -4.743 1.00 14.44 C ATOM 181 CD1 ILE A 10 12.037 5.564 -4.822 1.00 44.31 C ATOM 0 H ILE A 10 11.412 7.432 -1.517 1.00 24.12 H new ATOM 0 HA ILE A 10 14.108 7.909 -2.067 1.00 44.13 H new ATOM 0 HB ILE A 10 11.728 8.229 -3.941 1.00 30.31 H new ATOM 0 HG12 ILE A 10 13.283 5.760 -3.101 1.00 71.14 H new ATOM 0 HG13 ILE A 10 11.587 6.085 -2.802 1.00 71.14 H new ATOM 0 HG21 ILE A 10 13.342 7.582 -5.686 1.00 14.44 H new ATOM 0 HG22 ILE A 10 13.834 9.078 -4.856 1.00 14.44 H new ATOM 0 HG23 ILE A 10 14.637 7.538 -4.466 1.00 14.44 H new ATOM 0 HD11 ILE A 10 11.864 4.502 -4.647 1.00 44.31 H new ATOM 0 HD12 ILE A 10 11.133 6.017 -5.229 1.00 44.31 H new ATOM 0 HD13 ILE A 10 12.855 5.687 -5.532 1.00 44.31 H new ATOM 193 N ARG A 11 12.117 10.500 -2.667 1.00 12.42 N ATOM 194 CA ARG A 11 12.092 11.951 -2.813 1.00 23.31 C ATOM 195 C ARG A 11 12.960 12.394 -3.988 1.00 35.53 C ATOM 196 O ARG A 11 13.535 13.482 -3.974 1.00 13.14 O ATOM 197 CB ARG A 11 12.576 12.622 -1.526 1.00 50.55 C ATOM 198 CG ARG A 11 11.742 12.271 -0.305 1.00 64.32 C ATOM 199 CD ARG A 11 10.264 12.537 -0.544 1.00 63.21 C ATOM 200 NE ARG A 11 10.016 13.916 -0.957 1.00 21.52 N ATOM 201 CZ ARG A 11 8.835 14.513 -0.850 1.00 14.21 C ATOM 202 NH1 ARG A 11 7.799 13.857 -0.346 1.00 30.43 N ATOM 203 NH2 ARG A 11 8.688 15.771 -1.247 1.00 75.33 N ATOM 0 H ARG A 11 11.204 10.052 -2.748 1.00 12.42 H new ATOM 0 HA ARG A 11 11.063 12.254 -3.009 1.00 23.31 H new ATOM 0 HB2 ARG A 11 13.611 12.334 -1.343 1.00 50.55 H new ATOM 0 HB3 ARG A 11 12.566 13.703 -1.664 1.00 50.55 H new ATOM 0 HG2 ARG A 11 11.888 11.220 -0.053 1.00 64.32 H new ATOM 0 HG3 ARG A 11 12.084 12.854 0.550 1.00 64.32 H new ATOM 0 HD2 ARG A 11 9.892 11.857 -1.310 1.00 63.21 H new ATOM 0 HD3 ARG A 11 9.705 12.326 0.368 1.00 63.21 H new ATOM 0 HE ARG A 11 10.792 14.449 -1.349 1.00 21.52 H new ATOM 0 HH11 ARG A 11 7.908 12.890 -0.039 1.00 30.43 H new ATOM 0 HH12 ARG A 11 6.893 14.319 -0.265 1.00 30.43 H new ATOM 0 HH21 ARG A 11 9.483 16.280 -1.635 1.00 75.33 H new ATOM 0 HH22 ARG A 11 7.780 16.229 -1.165 1.00 75.33 H new ATOM 217 N LYS A 12 13.050 11.542 -5.004 1.00 14.21 N ATOM 218 CA LYS A 12 13.845 11.844 -6.188 1.00 4.44 C ATOM 219 C LYS A 12 13.098 11.457 -7.459 1.00 55.45 C ATOM 220 O LYS A 12 13.349 12.009 -8.531 1.00 53.11 O ATOM 221 CB LYS A 12 15.186 11.108 -6.128 1.00 11.43 C ATOM 222 CG LYS A 12 16.300 11.924 -5.494 1.00 34.23 C ATOM 223 CD LYS A 12 16.316 11.765 -3.983 1.00 24.23 C ATOM 224 CE LYS A 12 17.639 12.223 -3.389 1.00 5.14 C ATOM 225 NZ LYS A 12 17.816 13.698 -3.499 1.00 70.42 N ATOM 0 H LYS A 12 12.582 10.636 -5.031 1.00 14.21 H new ATOM 0 HA LYS A 12 14.027 12.919 -6.208 1.00 4.44 H new ATOM 0 HB2 LYS A 12 15.059 10.183 -5.565 1.00 11.43 H new ATOM 0 HB3 LYS A 12 15.482 10.827 -7.139 1.00 11.43 H new ATOM 0 HG2 LYS A 12 17.260 11.611 -5.904 1.00 34.23 H new ATOM 0 HG3 LYS A 12 16.172 12.976 -5.749 1.00 34.23 H new ATOM 0 HD2 LYS A 12 15.501 12.342 -3.547 1.00 24.23 H new ATOM 0 HD3 LYS A 12 16.142 10.721 -3.724 1.00 24.23 H new ATOM 0 HE2 LYS A 12 17.688 11.929 -2.341 1.00 5.14 H new ATOM 0 HE3 LYS A 12 18.460 11.720 -3.900 1.00 5.14 H new ATOM 0 HZ1 LYS A 12 18.730 13.970 -3.083 1.00 70.42 H new ATOM 0 HZ2 LYS A 12 17.795 13.976 -4.501 1.00 70.42 H new ATOM 0 HZ3 LYS A 12 17.047 14.179 -2.990 1.00 70.42 H new