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 8.784 -0.032 -2.459 1.00 0.00 N ATOM 18 CA ARG A 2 7.614 0.201 -3.323 1.00 0.00 C ATOM 19 C ARG A 2 6.623 -0.967 -3.379 1.00 0.00 C ATOM 20 O ARG A 2 5.560 -0.781 -3.958 1.00 0.00 O ATOM 21 CB ARG A 2 8.047 0.789 -4.688 1.00 0.00 C ATOM 22 CG ARG A 2 7.101 1.866 -5.263 1.00 0.00 C ATOM 23 CD ARG A 2 6.771 2.996 -4.260 1.00 0.00 C ATOM 24 NE ARG A 2 6.815 4.360 -4.833 1.00 0.00 N ATOM 25 CZ ARG A 2 5.919 4.964 -5.594 1.00 0.00 C ATOM 26 NH1 ARG A 2 4.894 4.339 -6.101 1.00 0.00 N ATOM 27 NH2 ARG A 2 6.041 6.234 -5.863 1.00 0.00 N ATOM 0 HA ARG A 2 7.005 0.971 -2.850 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.042 1.220 -4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.127 -0.025 -5.408 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.557 2.302 -6.152 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.173 1.391 -5.581 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.777 2.820 -3.849 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.474 2.943 -3.428 1.00 0.00 H new ATOM 0 HE ARG A 2 7.647 4.906 -4.611 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.760 3.345 -5.915 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.226 4.844 -6.683 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.828 6.762 -5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.349 6.700 -6.450 1.00 0.00 H new ATOM 41 N ARG A 3 6.787 -1.980 -2.501 1.00 0.00 N ATOM 42 CA ARG A 3 5.631 -2.676 -1.889 1.00 0.00 C ATOM 43 C ARG A 3 5.820 -3.057 -0.400 1.00 0.00 C ATOM 44 O ARG A 3 6.115 -4.210 -0.118 1.00 0.00 O ATOM 45 CB ARG A 3 5.037 -3.759 -2.857 1.00 0.00 C ATOM 46 CG ARG A 3 5.228 -5.299 -2.813 1.00 0.00 C ATOM 47 CD ARG A 3 6.389 -5.910 -3.615 1.00 0.00 C ATOM 48 NE ARG A 3 5.978 -7.209 -4.211 1.00 0.00 N ATOM 49 CZ ARG A 3 6.192 -8.435 -3.760 1.00 0.00 C ATOM 50 NH1 ARG A 3 6.900 -8.677 -2.696 1.00 0.00 N ATOM 51 NH2 ARG A 3 5.662 -9.461 -4.370 1.00 0.00 N ATOM 0 H ARG A 3 7.696 -2.332 -2.202 1.00 0.00 H new ATOM 0 HA ARG A 3 4.821 -1.955 -1.783 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.958 -3.607 -2.823 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.369 -3.462 -3.852 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.355 -5.589 -1.770 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.304 -5.759 -3.162 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.697 -5.222 -4.402 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.251 -6.057 -2.965 1.00 0.00 H new ATOM 0 HE ARG A 3 5.460 -7.147 -5.088 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.316 -7.906 -2.174 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.039 -9.638 -2.384 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.081 -9.319 -5.196 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.829 -10.404 -4.020 1.00 0.00 H new ATOM 65 N PHE A 4 5.361 -2.173 0.515 1.00 0.00 N ATOM 66 CA PHE A 4 4.093 -2.345 1.268 1.00 0.00 C ATOM 67 C PHE A 4 3.510 -1.192 2.172 1.00 0.00 C ATOM 68 O PHE A 4 2.713 -1.532 3.040 1.00 0.00 O ATOM 69 CB PHE A 4 3.946 -3.749 1.932 1.00 0.00 C ATOM 70 CG PHE A 4 3.370 -4.908 1.117 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.981 -4.801 -0.237 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.153 -6.123 1.789 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.456 -5.915 -0.916 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.575 -7.219 1.126 1.00 0.00 C ATOM 75 CZ PHE A 4 2.237 -7.122 -0.232 1.00 0.00 C ATOM 0 H PHE A 4 5.860 -1.316 0.754 1.00 0.00 H new ATOM 0 HA PHE A 4 3.418 -2.253 0.417 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.934 -4.052 2.279 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.321 -3.629 2.817 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.087 -3.858 -0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.434 -6.216 2.828 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.220 -5.842 -1.967 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.391 -8.138 1.663 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.811 -7.970 -0.748 1.00 0.00 H new ATOM 85 N ASP A 5 3.369 0.031 1.628 1.00 0.00 N ATOM 86 CA ASP A 5 2.198 0.894 1.988 1.00 0.00 C ATOM 87 C ASP A 5 1.454 1.373 0.718 1.00 0.00 C ATOM 88 O ASP A 5 0.534 2.186 0.795 1.00 0.00 O ATOM 89 CB ASP A 5 2.578 2.083 2.893 1.00 0.00 C ATOM 90 CG ASP A 5 3.323 3.166 2.152 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.937 2.839 1.086 1.00 0.00 O ATOM 92 OD2 ASP A 5 3.075 4.347 2.442 1.00 0.00 O ATOM 0 H ASP A 5 4.019 0.445 0.960 1.00 0.00 H new ATOM 0 HA ASP A 5 1.522 0.271 2.573 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.673 2.505 3.330 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.193 1.724 3.718 1.00 0.00 H new ATOM 97 N LEU A 6 1.563 0.547 -0.341 1.00 0.00 N ATOM 98 CA LEU A 6 0.605 0.603 -1.495 1.00 0.00 C ATOM 99 C LEU A 6 -0.531 -0.441 -1.498 1.00 0.00 C ATOM 100 O LEU A 6 -1.587 -0.110 -2.014 1.00 0.00 O ATOM 101 CB LEU A 6 1.302 0.817 -2.848 1.00 0.00 C ATOM 102 CG LEU A 6 2.370 -0.180 -3.325 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.054 -1.636 -2.999 1.00 0.00 C ATOM 104 CD2 LEU A 6 2.461 -0.074 -4.854 1.00 0.00 C ATOM 0 H LEU A 6 2.290 -0.163 -0.434 1.00 0.00 H new ATOM 0 HA LEU A 6 0.040 1.517 -1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.525 0.851 -3.612 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.766 1.803 -2.822 1.00 0.00 H new ATOM 0 HG LEU A 6 3.294 0.080 -2.808 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.856 -2.274 -3.369 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.964 -1.756 -1.919 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.116 -1.920 -3.475 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.213 -0.772 -5.223 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.494 -0.317 -5.294 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.741 0.942 -5.132 1.00 0.00 H new ATOM 116 N LEU A 7 -0.479 -1.544 -0.717 1.00 0.00 N ATOM 117 CA LEU A 7 -1.743 -2.280 -0.422 1.00 0.00 C ATOM 118 C LEU A 7 -2.454 -1.775 0.837 1.00 0.00 C ATOM 119 O LEU A 7 -3.680 -1.758 0.859 1.00 0.00 O ATOM 120 CB LEU A 7 -1.639 -3.811 -0.408 1.00 0.00 C ATOM 121 CG LEU A 7 -0.627 -4.468 -1.353 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.834 -5.973 -1.193 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.755 -4.100 -2.830 1.00 0.00 C ATOM 0 H LEU A 7 0.367 -1.932 -0.299 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.359 -2.041 -1.289 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.398 -4.121 0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.624 -4.216 -0.639 1.00 0.00 H new ATOM 0 HG LEU A 7 0.365 -4.112 -1.076 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.140 -6.507 -1.843 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.652 -6.257 -0.156 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.857 -6.231 -1.466 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.011 -4.623 -3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.741 -4.390 -3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.627 -3.024 -2.949 1.00 0.00 H new ATOM 135 N LYS A 8 -1.726 -1.074 1.724 1.00 0.00 N ATOM 136 CA LYS A 8 -2.338 -0.153 2.699 1.00 0.00 C ATOM 137 C LYS A 8 -2.690 1.212 2.042 1.00 0.00 C ATOM 138 O LYS A 8 -3.213 2.086 2.725 1.00 0.00 O ATOM 139 CB LYS A 8 -1.502 -0.074 4.002 1.00 0.00 C ATOM 140 CG LYS A 8 -0.902 -1.414 4.509 1.00 0.00 C ATOM 141 CD LYS A 8 -1.874 -2.613 4.625 1.00 0.00 C ATOM 142 CE LYS A 8 -1.136 -3.939 4.911 1.00 0.00 C ATOM 143 NZ LYS A 8 -0.751 -4.113 6.338 1.00 0.00 N ATOM 0 H LYS A 8 -0.709 -1.128 1.786 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.299 -0.554 3.020 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.685 0.630 3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.132 0.340 4.789 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.090 -1.698 3.839 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.460 -1.239 5.490 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.592 -2.420 5.422 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.442 -2.708 3.700 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.773 -4.771 4.612 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.239 -3.986 4.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.261 -5.023 6.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.118 -3.339 6.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.605 -4.100 6.932 1.00 0.00 H new ATOM 157 N ARG A 9 -2.644 1.278 0.692 1.00 0.00 N ATOM 158 CA ARG A 9 -3.354 2.244 -0.177 1.00 0.00 C ATOM 159 C ARG A 9 -4.518 1.626 -0.978 1.00 0.00 C ATOM 160 O ARG A 9 -5.422 2.373 -1.310 1.00 0.00 O ATOM 161 CB ARG A 9 -2.349 2.992 -1.083 1.00 0.00 C ATOM 162 CG ARG A 9 -2.984 4.108 -1.930 1.00 0.00 C ATOM 163 CD ARG A 9 -1.942 4.963 -2.682 1.00 0.00 C ATOM 164 NE ARG A 9 -1.252 5.976 -1.846 1.00 0.00 N ATOM 165 CZ ARG A 9 -1.759 7.071 -1.302 1.00 0.00 C ATOM 166 NH1 ARG A 9 -3.028 7.343 -1.326 1.00 0.00 N ATOM 167 NH2 ARG A 9 -0.978 7.945 -0.738 1.00 0.00 N ATOM 0 H ARG A 9 -2.080 0.623 0.150 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.831 2.969 0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.565 3.423 -0.461 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.869 2.273 -1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.669 3.663 -2.651 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.577 4.754 -1.283 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.194 4.300 -3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.438 5.471 -3.509 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.262 5.807 -1.668 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.679 6.700 -1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.374 8.199 -0.894 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.030 7.788 -0.714 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.373 8.787 -0.320 1.00 0.00 H new ATOM 181 N ILE A 10 -4.574 0.303 -1.200 1.00 0.00 N ATOM 182 CA ILE A 10 -5.744 -0.376 -1.817 1.00 0.00 C ATOM 183 C ILE A 10 -6.848 -0.656 -0.774 1.00 0.00 C ATOM 184 O ILE A 10 -8.007 -0.353 -1.029 1.00 0.00 O ATOM 185 CB ILE A 10 -5.306 -1.611 -2.650 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.512 -1.101 -3.888 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.487 -2.474 -3.131 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.659 -2.160 -4.600 1.00 0.00 C ATOM 0 H ILE A 10 -3.814 -0.333 -0.960 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.205 0.300 -2.537 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.698 -2.246 -2.006 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.218 -0.684 -4.606 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.861 -0.286 -3.571 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.109 -3.319 -3.706 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.044 -2.842 -2.269 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.145 -1.873 -3.759 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.147 -1.705 -5.448 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.923 -2.562 -3.904 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.301 -2.966 -4.955 1.00 0.00 H new ATOM 200 N LEU A 11 -6.442 -0.870 0.483 1.00 0.00 N ATOM 201 CA LEU A 11 -7.290 -0.665 1.682 1.00 0.00 C ATOM 202 C LEU A 11 -7.087 0.740 2.311 1.00 0.00 C ATOM 203 O LEU A 11 -6.951 0.876 3.527 1.00 0.00 O ATOM 204 CB LEU A 11 -7.089 -1.859 2.654 1.00 0.00 C ATOM 205 CG LEU A 11 -8.229 -2.900 2.681 1.00 0.00 C ATOM 206 CD1 LEU A 11 -9.504 -2.342 3.319 1.00 0.00 C ATOM 207 CD2 LEU A 11 -8.556 -3.464 1.299 1.00 0.00 C ATOM 0 H LEU A 11 -5.502 -1.196 0.708 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.343 -0.662 1.400 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.163 -2.368 2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.958 -1.465 3.662 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.853 -3.717 3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.278 -3.109 3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.295 -2.041 4.346 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.847 -1.478 2.750 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.365 -4.190 1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.864 -2.653 0.639 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.673 -3.952 0.887 1.00 0.00 H new ATOM 219 N LYS A 12 -7.112 1.804 1.489 1.00 0.00 N ATOM 220 CA LYS A 12 -7.429 3.198 1.902 1.00 0.00 C ATOM 221 C LYS A 12 -8.095 3.993 0.767 1.00 0.00 C ATOM 222 O LYS A 12 -7.933 3.673 -0.403 1.00 0.00 O ATOM 223 CB LYS A 12 -6.213 3.971 2.479 1.00 0.00 C ATOM 224 CG LYS A 12 -5.858 3.779 3.976 1.00 0.00 C ATOM 225 CD LYS A 12 -7.056 3.816 4.947 1.00 0.00 C ATOM 226 CE LYS A 12 -6.668 3.588 6.417 1.00 0.00 C ATOM 227 NZ LYS A 12 -6.035 4.774 7.050 1.00 0.00 N ATOM 0 H LYS A 12 -6.908 1.725 0.493 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.144 3.099 2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.336 3.696 1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.387 5.034 2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.347 2.823 4.092 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.151 4.556 4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.555 4.781 4.858 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.778 3.055 4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.559 3.316 6.982 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.982 2.743 6.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.798 4.555 8.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.167 5.022 6.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.696 5.576 7.022 1.00 0.00 H new