USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 7 LYS NZ :NH3+ -153:sc= -0.0784 (180deg=-0.716) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.512 6.993 -3.205 1.00 0.00 N ATOM 11 CA LEU A 2 6.495 6.557 -1.813 1.00 0.00 C ATOM 12 C LEU A 2 6.964 5.114 -1.701 1.00 0.00 C ATOM 13 O LEU A 2 7.815 4.791 -0.873 1.00 0.00 O ATOM 14 CB LEU A 2 5.077 6.688 -1.242 1.00 0.00 C ATOM 15 CG LEU A 2 4.994 6.015 0.141 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.144 6.872 1.082 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.348 4.629 0.009 1.00 0.00 C ATOM 0 HA LEU A 2 7.174 7.191 -1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.807 7.741 -1.159 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.360 6.228 -1.922 1.00 0.00 H new ATOM 0 HG LEU A 2 6.002 5.912 0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.088 6.393 2.059 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.598 7.857 1.187 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.140 6.977 0.671 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.292 4.159 0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.343 4.733 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.949 4.009 -0.657 1.00 0.00 H new ATOM 29 N PHE A 3 6.402 4.249 -2.532 1.00 0.00 N ATOM 30 CA PHE A 3 6.773 2.843 -2.504 1.00 0.00 C ATOM 31 C PHE A 3 8.282 2.691 -2.658 1.00 0.00 C ATOM 32 O PHE A 3 8.864 1.709 -2.198 1.00 0.00 O ATOM 33 CB PHE A 3 6.038 2.075 -3.611 1.00 0.00 C ATOM 34 CG PHE A 3 4.958 1.224 -2.985 1.00 0.00 C ATOM 35 CD1 PHE A 3 5.294 0.010 -2.376 1.00 0.00 C ATOM 36 CD2 PHE A 3 3.627 1.656 -2.998 1.00 0.00 C ATOM 37 CE1 PHE A 3 4.299 -0.774 -1.781 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.631 0.872 -2.405 1.00 0.00 C ATOM 39 CZ PHE A 3 2.967 -0.343 -1.796 1.00 0.00 C ATOM 0 H PHE A 3 5.695 4.492 -3.226 1.00 0.00 H new ATOM 0 HA PHE A 3 6.480 2.424 -1.541 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.601 2.772 -4.326 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.738 1.448 -4.163 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.322 -0.322 -2.365 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.368 2.595 -3.466 1.00 0.00 H new ATOM 0 HE1 PHE A 3 4.559 -1.711 -1.311 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.603 1.204 -2.417 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.199 -0.948 -1.338 1.00 0.00 H new ATOM 49 N ASP A 4 8.915 3.675 -3.286 1.00 0.00 N ATOM 50 CA ASP A 4 10.359 3.633 -3.462 1.00 0.00 C ATOM 51 C ASP A 4 11.022 3.471 -2.103 1.00 0.00 C ATOM 52 O ASP A 4 11.970 2.702 -1.946 1.00 0.00 O ATOM 53 CB ASP A 4 10.850 4.918 -4.131 1.00 0.00 C ATOM 54 CG ASP A 4 10.331 4.991 -5.563 1.00 0.00 C ATOM 55 OD1 ASP A 4 10.943 4.384 -6.426 1.00 0.00 O ATOM 56 OD2 ASP A 4 9.329 5.654 -5.775 1.00 0.00 O ATOM 0 H ASP A 4 8.458 4.499 -3.676 1.00 0.00 H new ATOM 0 HA ASP A 4 10.619 2.789 -4.101 1.00 0.00 H new ATOM 0 HB2 ASP A 4 10.508 5.785 -3.567 1.00 0.00 H new ATOM 0 HB3 ASP A 4 11.940 4.946 -4.128 1.00 0.00 H new ATOM 61 N ILE A 5 10.498 4.192 -1.117 1.00 0.00 N ATOM 62 CA ILE A 5 11.010 4.125 0.228 1.00 0.00 C ATOM 63 C ILE A 5 10.651 2.777 0.849 1.00 0.00 C ATOM 64 O ILE A 5 11.388 2.245 1.679 1.00 0.00 O ATOM 65 CB ILE A 5 10.391 5.265 1.032 1.00 0.00 C ATOM 66 CG1 ILE A 5 11.055 6.585 0.633 1.00 0.00 C ATOM 67 CG2 ILE A 5 10.597 5.016 2.517 1.00 0.00 C ATOM 68 CD1 ILE A 5 10.771 6.884 -0.842 1.00 0.00 C ATOM 0 H ILE A 5 9.713 4.832 -1.236 1.00 0.00 H new ATOM 0 HA ILE A 5 12.096 4.222 0.228 1.00 0.00 H new ATOM 0 HB ILE A 5 9.322 5.318 0.824 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.678 7.395 1.257 1.00 0.00 H new ATOM 0 HG13 ILE A 5 12.130 6.527 0.801 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.154 5.832 3.088 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.121 4.076 2.798 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.664 4.961 2.732 1.00 0.00 H new ATOM 0 HD11 ILE A 5 11.246 7.825 -1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.170 6.079 -1.460 1.00 0.00 H new ATOM 0 HD13 ILE A 5 9.695 6.961 -0.997 1.00 0.00 H new ATOM 80 N VAL A 6 9.514 2.229 0.427 1.00 0.00 N ATOM 81 CA VAL A 6 9.061 0.938 0.931 1.00 0.00 C ATOM 82 C VAL A 6 9.946 -0.175 0.383 1.00 0.00 C ATOM 83 O VAL A 6 10.238 -1.151 1.075 1.00 0.00 O ATOM 84 CB VAL A 6 7.610 0.691 0.507 1.00 0.00 C ATOM 85 CG1 VAL A 6 7.108 -0.614 1.127 1.00 0.00 C ATOM 86 CG2 VAL A 6 6.732 1.851 0.984 1.00 0.00 C ATOM 0 H VAL A 6 8.893 2.657 -0.259 1.00 0.00 H new ATOM 0 HA VAL A 6 9.123 0.945 2.019 1.00 0.00 H new ATOM 0 HB VAL A 6 7.560 0.619 -0.579 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.075 -0.787 0.824 1.00 0.00 H new ATOM 0 HG12 VAL A 6 7.730 -1.442 0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.160 -0.544 2.214 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.700 1.674 0.682 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.785 1.924 2.070 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.086 2.782 0.540 1.00 0.00 H new ATOM 96 N LYS A 7 10.370 -0.015 -0.865 1.00 0.00 N ATOM 97 CA LYS A 7 11.226 -1.004 -1.508 1.00 0.00 C ATOM 98 C LYS A 7 12.651 -0.897 -0.976 1.00 0.00 C ATOM 99 O LYS A 7 13.377 -1.889 -0.912 1.00 0.00 O ATOM 100 CB LYS A 7 11.220 -0.789 -3.025 1.00 0.00 C ATOM 101 CG LYS A 7 9.949 -1.396 -3.625 1.00 0.00 C ATOM 102 CD LYS A 7 9.783 -0.910 -5.067 1.00 0.00 C ATOM 103 CE LYS A 7 8.705 -1.742 -5.765 1.00 0.00 C ATOM 104 NZ LYS A 7 9.184 -3.144 -5.922 1.00 0.00 N ATOM 0 H LYS A 7 10.136 0.787 -1.450 1.00 0.00 H new ATOM 0 HA LYS A 7 10.842 -1.999 -1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.268 0.276 -3.252 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.101 -1.250 -3.471 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.007 -2.484 -3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.081 -1.110 -3.031 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.507 0.144 -5.077 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.728 -0.997 -5.603 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.783 -1.724 -5.183 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.475 -1.314 -6.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.719 -3.580 -6.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.214 -3.145 -6.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.953 -3.688 -5.066 1.00 0.00 H new ATOM 118 N LYS A 8 13.043 0.312 -0.589 1.00 0.00 N ATOM 119 CA LYS A 8 14.381 0.533 -0.056 1.00 0.00 C ATOM 120 C LYS A 8 14.468 0.008 1.372 1.00 0.00 C ATOM 121 O LYS A 8 15.554 -0.271 1.880 1.00 0.00 O ATOM 122 CB LYS A 8 14.712 2.026 -0.078 1.00 0.00 C ATOM 123 CG LYS A 8 16.212 2.222 0.155 1.00 0.00 C ATOM 124 CD LYS A 8 16.536 3.717 0.163 1.00 0.00 C ATOM 125 CE LYS A 8 18.048 3.914 0.034 1.00 0.00 C ATOM 126 NZ LYS A 8 18.358 5.371 0.003 1.00 0.00 N ATOM 0 H LYS A 8 12.459 1.147 -0.634 1.00 0.00 H new ATOM 0 HA LYS A 8 15.100 -0.002 -0.677 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.423 2.459 -1.036 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.143 2.547 0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.506 1.770 1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.781 1.720 -0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.022 4.215 -0.659 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.177 4.173 1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.560 3.440 0.871 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.412 3.434 -0.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.386 5.506 -0.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.881 5.810 -0.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 18.024 5.816 0.882 1.00 0.00 H new ATOM 140 N LEU A 9 13.310 -0.127 2.012 1.00 0.00 N ATOM 141 CA LEU A 9 13.238 -0.617 3.366 1.00 0.00 C ATOM 142 C LEU A 9 13.257 -2.141 3.370 1.00 0.00 C ATOM 143 O LEU A 9 14.093 -2.760 4.026 1.00 0.00 O ATOM 144 CB LEU A 9 11.948 -0.100 3.999 1.00 0.00 C ATOM 145 CG LEU A 9 11.809 -0.675 5.399 1.00 0.00 C ATOM 146 CD1 LEU A 9 12.731 0.073 6.368 1.00 0.00 C ATOM 147 CD2 LEU A 9 10.358 -0.544 5.868 1.00 0.00 C ATOM 0 H LEU A 9 12.405 0.102 1.601 1.00 0.00 H new ATOM 0 HA LEU A 9 14.096 -0.264 3.938 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.961 0.989 4.041 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.091 -0.386 3.390 1.00 0.00 H new ATOM 0 HG LEU A 9 12.091 -1.728 5.380 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.624 -0.346 7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 9 13.765 -0.031 6.039 1.00 0.00 H new ATOM 0 HD13 LEU A 9 12.460 1.129 6.386 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.261 -0.957 6.872 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.073 0.508 5.879 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.705 -1.089 5.187 1.00 0.00 H new ATOM 159 N VAL A 10 12.330 -2.741 2.633 1.00 0.00 N ATOM 160 CA VAL A 10 12.262 -4.196 2.564 1.00 0.00 C ATOM 161 C VAL A 10 13.630 -4.761 2.280 1.00 0.00 C ATOM 162 O VAL A 10 14.142 -5.618 3.000 1.00 0.00 O ATOM 163 CB VAL A 10 11.290 -4.632 1.451 1.00 0.00 C ATOM 164 CG1 VAL A 10 12.008 -4.836 0.103 1.00 0.00 C ATOM 165 CG2 VAL A 10 10.626 -5.948 1.854 1.00 0.00 C ATOM 0 H VAL A 10 11.625 -2.252 2.082 1.00 0.00 H new ATOM 0 HA VAL A 10 11.903 -4.573 3.522 1.00 0.00 H new ATOM 0 HB VAL A 10 10.552 -3.840 1.327 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.284 -5.143 -0.652 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.478 -3.902 -0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.770 -5.608 0.210 1.00 0.00 H new ATOM 0 HG21 VAL A 10 9.937 -6.263 1.071 1.00 0.00 H new ATOM 0 HG22 VAL A 10 11.390 -6.713 1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.077 -5.808 2.786 1.00 0.00 H new ATOM 175 N SER A 11 14.190 -4.285 1.193 1.00 0.00 N ATOM 176 CA SER A 11 15.485 -4.746 0.751 1.00 0.00 C ATOM 177 C SER A 11 16.482 -4.743 1.905 1.00 0.00 C ATOM 178 O SER A 11 17.248 -5.690 2.079 1.00 0.00 O ATOM 179 CB SER A 11 16.003 -3.864 -0.385 1.00 0.00 C ATOM 180 OG SER A 11 17.081 -4.521 -1.037 1.00 0.00 O ATOM 0 H SER A 11 13.766 -3.575 0.596 1.00 0.00 H new ATOM 0 HA SER A 11 15.376 -5.768 0.387 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.203 -3.661 -1.096 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.333 -2.902 0.008 1.00 0.00 H new ATOM 0 HG SER A 11 17.414 -3.958 -1.767 1.00 0.00 H new ATOM 186 N ASP A 12 16.464 -3.672 2.691 1.00 0.00 N ATOM 187 CA ASP A 12 17.372 -3.557 3.827 1.00 0.00 C ATOM 188 C ASP A 12 17.124 -4.691 4.819 1.00 0.00 C ATOM 189 O ASP A 12 18.044 -5.146 5.498 1.00 0.00 O ATOM 190 CB ASP A 12 17.180 -2.205 4.522 1.00 0.00 C ATOM 191 CG ASP A 12 17.884 -1.106 3.733 1.00 0.00 C ATOM 192 OD1 ASP A 12 17.734 -1.084 2.522 1.00 0.00 O ATOM 193 OD2 ASP A 12 18.564 -0.303 4.351 1.00 0.00 O ATOM 0 H ASP A 12 15.837 -2.878 2.565 1.00 0.00 H new ATOM 0 HA ASP A 12 18.397 -3.626 3.462 1.00 0.00 H new ATOM 0 HB2 ASP A 12 16.117 -1.979 4.607 1.00 0.00 H new ATOM 0 HB3 ASP A 12 17.579 -2.248 5.536 1.00 0.00 H new