USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.159) USER MOD Single : A 16 HIS : no HD1:sc= -3.2! C(o=-3.2!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 -5.681 -15.477 3.966 1.00 0.00 N ATOM 11 CA VAL A 2 -6.160 -14.259 3.335 1.00 0.00 C ATOM 12 C VAL A 2 -5.402 -13.047 3.872 1.00 0.00 C ATOM 13 O VAL A 2 -5.191 -12.068 3.157 1.00 0.00 O ATOM 14 CB VAL A 2 -7.659 -14.097 3.605 1.00 0.00 C ATOM 15 CG1 VAL A 2 -8.460 -14.861 2.547 1.00 0.00 C ATOM 16 CG2 VAL A 2 -7.989 -14.654 4.992 1.00 0.00 C ATOM 0 HA VAL A 2 -5.990 -14.327 2.261 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.921 -13.040 3.563 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.526 -14.743 2.742 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.227 -14.466 1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.199 -15.918 2.586 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.056 -14.539 5.186 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.724 -15.711 5.032 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.422 -14.109 5.747 1.00 0.00 H new ATOM 26 N VAL A 3 -4.996 -13.121 5.136 1.00 0.00 N ATOM 27 CA VAL A 3 -4.263 -12.025 5.757 1.00 0.00 C ATOM 28 C VAL A 3 -3.043 -11.654 4.921 1.00 0.00 C ATOM 29 O VAL A 3 -2.694 -10.479 4.801 1.00 0.00 O ATOM 30 CB VAL A 3 -3.817 -12.427 7.165 1.00 0.00 C ATOM 31 CG1 VAL A 3 -3.095 -11.252 7.826 1.00 0.00 C ATOM 32 CG2 VAL A 3 -5.043 -12.804 7.999 1.00 0.00 C ATOM 0 H VAL A 3 -5.161 -13.922 5.746 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.923 -11.160 5.818 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.142 -13.280 7.102 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.777 -11.538 8.829 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.222 -10.981 7.232 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.770 -10.399 7.889 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.727 -13.091 9.002 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.717 -11.950 8.061 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.560 -13.641 7.529 1.00 0.00 H new ATOM 42 N ASP A 4 -2.397 -12.662 4.344 1.00 0.00 N ATOM 43 CA ASP A 4 -1.216 -12.430 3.520 1.00 0.00 C ATOM 44 C ASP A 4 -1.601 -11.744 2.213 1.00 0.00 C ATOM 45 O ASP A 4 -0.991 -10.750 1.820 1.00 0.00 O ATOM 46 CB ASP A 4 -0.521 -13.759 3.217 1.00 0.00 C ATOM 47 CG ASP A 4 0.871 -13.503 2.650 1.00 0.00 C ATOM 48 OD1 ASP A 4 1.393 -14.388 1.993 1.00 0.00 O ATOM 49 OD2 ASP A 4 1.395 -12.425 2.880 1.00 0.00 O ATOM 0 H ASP A 4 -2.669 -13.641 4.431 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.534 -11.781 4.070 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.448 -14.356 4.126 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.113 -14.334 2.505 1.00 0.00 H new ATOM 54 N ILE A 5 -2.617 -12.281 1.545 1.00 0.00 N ATOM 55 CA ILE A 5 -3.076 -11.712 0.283 1.00 0.00 C ATOM 56 C ILE A 5 -3.594 -10.292 0.495 1.00 0.00 C ATOM 57 O ILE A 5 -3.320 -9.396 -0.304 1.00 0.00 O ATOM 58 CB ILE A 5 -4.185 -12.581 -0.308 1.00 0.00 C ATOM 59 CG1 ILE A 5 -3.632 -13.978 -0.603 1.00 0.00 C ATOM 60 CG2 ILE A 5 -4.694 -11.951 -1.605 1.00 0.00 C ATOM 61 CD1 ILE A 5 -4.791 -14.946 -0.848 1.00 0.00 C ATOM 0 H ILE A 5 -3.135 -13.104 1.854 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.235 -11.680 -0.409 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.007 -12.656 0.404 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -2.981 -13.946 -1.476 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.026 -14.325 0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.485 -12.572 -2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.086 -10.956 -1.397 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.874 -11.875 -2.319 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.397 -15.940 -1.058 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.425 -14.987 0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.379 -14.602 -1.699 1.00 0.00 H new ATOM 73 N LEU A 6 -4.339 -10.094 1.577 1.00 0.00 N ATOM 74 CA LEU A 6 -4.888 -8.779 1.887 1.00 0.00 C ATOM 75 C LEU A 6 -3.762 -7.759 2.045 1.00 0.00 C ATOM 76 O LEU A 6 -3.960 -6.562 1.842 1.00 0.00 O ATOM 77 CB LEU A 6 -5.712 -8.852 3.180 1.00 0.00 C ATOM 78 CG LEU A 6 -6.960 -7.971 3.061 1.00 0.00 C ATOM 79 CD1 LEU A 6 -7.775 -8.064 4.353 1.00 0.00 C ATOM 80 CD2 LEU A 6 -6.543 -6.515 2.825 1.00 0.00 C ATOM 0 H LEU A 6 -4.576 -10.823 2.251 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.533 -8.464 1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.003 -9.884 3.377 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.106 -8.525 4.025 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.565 -8.314 2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.663 -7.437 4.269 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.075 -9.098 4.520 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.168 -7.722 5.191 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.433 -5.891 2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.936 -6.170 3.662 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.964 -6.447 1.904 1.00 0.00 H new ATOM 92 N LYS A 7 -2.580 -8.246 2.411 1.00 0.00 N ATOM 93 CA LYS A 7 -1.428 -7.384 2.599 1.00 0.00 C ATOM 94 C LYS A 7 -1.077 -6.654 1.304 1.00 0.00 C ATOM 95 O LYS A 7 -0.926 -5.432 1.291 1.00 0.00 O ATOM 96 CB LYS A 7 -0.242 -8.237 3.056 1.00 0.00 C ATOM 97 CG LYS A 7 0.642 -7.435 4.013 1.00 0.00 C ATOM 98 CD LYS A 7 -0.096 -7.245 5.346 1.00 0.00 C ATOM 99 CE LYS A 7 0.794 -7.700 6.505 1.00 0.00 C ATOM 100 NZ LYS A 7 0.039 -7.588 7.785 1.00 0.00 N ATOM 0 H LYS A 7 -2.399 -9.235 2.582 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.663 -6.634 3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.602 -9.139 3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.340 -8.557 2.192 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.586 -7.955 4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.884 -6.466 3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.368 -6.197 5.475 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.024 -7.817 5.343 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.115 -8.730 6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.695 -7.088 6.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.644 -7.897 8.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.246 -6.599 7.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.808 -8.190 7.742 1.00 0.00 H new ATOM 114 N GLY A 8 -0.949 -7.411 0.219 1.00 0.00 N ATOM 115 CA GLY A 8 -0.613 -6.824 -1.074 1.00 0.00 C ATOM 116 C GLY A 8 -1.469 -5.597 -1.352 1.00 0.00 C ATOM 117 O GLY A 8 -1.074 -4.706 -2.104 1.00 0.00 O ATOM 0 H GLY A 8 -1.072 -8.424 0.208 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.441 -6.548 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.761 -7.562 -1.862 1.00 0.00 H new ATOM 121 N ALA A 9 -2.642 -5.562 -0.738 1.00 0.00 N ATOM 122 CA ALA A 9 -3.557 -4.442 -0.920 1.00 0.00 C ATOM 123 C ALA A 9 -3.098 -3.238 -0.103 1.00 0.00 C ATOM 124 O ALA A 9 -3.084 -2.110 -0.596 1.00 0.00 O ATOM 125 CB ALA A 9 -4.968 -4.846 -0.488 1.00 0.00 C ATOM 0 H ALA A 9 -2.983 -6.292 -0.112 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.564 -4.170 -1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.646 -4.004 -0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.306 -5.688 -1.092 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.958 -5.134 0.563 1.00 0.00 H new ATOM 131 N ALA A 10 -2.720 -3.487 1.147 1.00 0.00 N ATOM 132 CA ALA A 10 -2.260 -2.416 2.021 1.00 0.00 C ATOM 133 C ALA A 10 -1.063 -1.701 1.404 1.00 0.00 C ATOM 134 O ALA A 10 -0.982 -0.474 1.424 1.00 0.00 O ATOM 135 CB ALA A 10 -1.867 -2.988 3.385 1.00 0.00 C ATOM 0 H ALA A 10 -2.723 -4.413 1.574 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.072 -1.700 2.148 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.524 -2.181 4.033 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.731 -3.475 3.838 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.066 -3.716 3.257 1.00 0.00 H new ATOM 141 N LYS A 11 -0.135 -2.479 0.855 1.00 0.00 N ATOM 142 CA LYS A 11 1.054 -1.910 0.234 1.00 0.00 C ATOM 143 C LYS A 11 0.670 -0.974 -0.908 1.00 0.00 C ATOM 144 O LYS A 11 1.301 0.062 -1.114 1.00 0.00 O ATOM 145 CB LYS A 11 1.950 -3.022 -0.297 1.00 0.00 C ATOM 146 CG LYS A 11 3.357 -2.474 -0.541 1.00 0.00 C ATOM 147 CD LYS A 11 4.160 -3.475 -1.374 1.00 0.00 C ATOM 148 CE LYS A 11 5.490 -2.843 -1.787 1.00 0.00 C ATOM 149 NZ LYS A 11 6.337 -2.631 -0.579 1.00 0.00 N ATOM 0 H LYS A 11 -0.183 -3.497 0.828 1.00 0.00 H new ATOM 0 HA LYS A 11 1.594 -1.339 0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.988 -3.845 0.417 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.539 -3.423 -1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.301 -1.517 -1.059 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.858 -2.293 0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.340 -4.383 -0.798 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.593 -3.766 -2.258 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.006 -3.489 -2.497 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.312 -1.893 -2.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.302 -2.379 -0.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.937 -1.861 -0.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.363 -3.505 -0.016 1.00 0.00 H new ATOM 163 N ASP A 12 -0.371 -1.347 -1.646 1.00 0.00 N ATOM 164 CA ASP A 12 -0.830 -0.533 -2.765 1.00 0.00 C ATOM 165 C ASP A 12 -1.209 0.866 -2.289 1.00 0.00 C ATOM 166 O ASP A 12 -0.873 1.862 -2.930 1.00 0.00 O ATOM 167 CB ASP A 12 -2.040 -1.192 -3.429 1.00 0.00 C ATOM 168 CG ASP A 12 -2.313 -0.538 -4.778 1.00 0.00 C ATOM 169 OD1 ASP A 12 -1.357 -0.248 -5.479 1.00 0.00 O ATOM 170 OD2 ASP A 12 -3.475 -0.335 -5.093 1.00 0.00 O ATOM 0 H ASP A 12 -0.908 -2.200 -1.491 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.018 -0.452 -3.488 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.856 -2.258 -3.563 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.915 -1.097 -2.786 1.00 0.00 H new ATOM 175 N ILE A 13 -1.909 0.931 -1.162 1.00 0.00 N ATOM 176 CA ILE A 13 -2.328 2.214 -0.609 1.00 0.00 C ATOM 177 C ILE A 13 -1.120 3.118 -0.385 1.00 0.00 C ATOM 178 O ILE A 13 -1.155 4.306 -0.705 1.00 0.00 O ATOM 179 CB ILE A 13 -3.059 1.998 0.717 1.00 0.00 C ATOM 180 CG1 ILE A 13 -4.187 0.980 0.517 1.00 0.00 C ATOM 181 CG2 ILE A 13 -3.650 3.324 1.196 1.00 0.00 C ATOM 182 CD1 ILE A 13 -4.812 0.634 1.870 1.00 0.00 C ATOM 0 H ILE A 13 -2.196 0.118 -0.617 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.001 2.693 -1.320 1.00 0.00 H new ATOM 0 HB ILE A 13 -2.357 1.623 1.462 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.945 1.389 -0.151 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.797 0.079 0.044 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.171 3.170 2.141 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -2.849 4.049 1.337 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.352 3.699 0.452 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.614 -0.090 1.726 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.051 0.207 2.524 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.217 1.538 2.326 1.00 0.00 H new ATOM 194 N ALA A 14 -0.052 2.547 0.163 1.00 0.00 N ATOM 195 CA ALA A 14 1.162 3.312 0.423 1.00 0.00 C ATOM 196 C ALA A 14 1.773 3.802 -0.886 1.00 0.00 C ATOM 197 O ALA A 14 2.478 4.811 -0.914 1.00 0.00 O ATOM 198 CB ALA A 14 2.177 2.446 1.169 1.00 0.00 C ATOM 0 H ALA A 14 -0.002 1.565 0.434 1.00 0.00 H new ATOM 0 HA ALA A 14 0.902 4.174 1.037 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.080 3.026 1.359 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.750 2.120 2.117 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.426 1.574 0.564 1.00 0.00 H new ATOM 204 N GLY A 15 1.499 3.081 -1.968 1.00 0.00 N ATOM 205 CA GLY A 15 2.026 3.450 -3.276 1.00 0.00 C ATOM 206 C GLY A 15 1.412 4.758 -3.761 1.00 0.00 C ATOM 207 O GLY A 15 2.125 5.685 -4.145 1.00 0.00 O ATOM 0 H GLY A 15 0.918 2.242 -1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.110 3.551 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.816 2.657 -3.994 1.00 0.00 H new ATOM 211 N HIS A 16 0.085 4.827 -3.742 1.00 0.00 N ATOM 212 CA HIS A 16 -0.613 6.029 -4.184 1.00 0.00 C ATOM 213 C HIS A 16 -0.099 7.250 -3.425 1.00 0.00 C ATOM 214 O HIS A 16 0.074 8.325 -3.999 1.00 0.00 O ATOM 215 CB HIS A 16 -2.128 5.861 -3.973 1.00 0.00 C ATOM 216 CG HIS A 16 -2.588 6.674 -2.791 1.00 0.00 C ATOM 217 ND1 HIS A 16 -2.575 8.060 -2.797 1.00 0.00 N ATOM 218 CD2 HIS A 16 -3.079 6.310 -1.561 1.00 0.00 C ATOM 219 CE1 HIS A 16 -3.045 8.476 -1.608 1.00 0.00 C ATOM 220 NE2 HIS A 16 -3.366 7.449 -0.816 1.00 0.00 N ATOM 0 H HIS A 16 -0.524 4.072 -3.428 1.00 0.00 H new ATOM 0 HA HIS A 16 -0.421 6.180 -5.246 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.663 6.175 -4.869 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.365 4.809 -3.813 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.221 5.294 -1.224 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.150 9.514 -1.327 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -3.741 7.491 0.132 1.00 0.00 H new ATOM 228 N LEU A 17 0.144 7.074 -2.131 1.00 0.00 N ATOM 229 CA LEU A 17 0.639 8.162 -1.300 1.00 0.00 C ATOM 230 C LEU A 17 2.081 8.501 -1.659 1.00 0.00 C ATOM 231 O LEU A 17 2.446 9.671 -1.752 1.00 0.00 O ATOM 232 CB LEU A 17 0.552 7.774 0.176 1.00 0.00 C ATOM 233 CG LEU A 17 0.520 9.036 1.051 1.00 0.00 C ATOM 234 CD1 LEU A 17 -0.924 9.519 1.212 1.00 0.00 C ATOM 235 CD2 LEU A 17 1.100 8.715 2.431 1.00 0.00 C ATOM 0 H LEU A 17 0.007 6.192 -1.638 1.00 0.00 H new ATOM 0 HA LEU A 17 0.019 9.041 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.343 7.177 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.406 7.154 0.448 1.00 0.00 H new ATOM 0 HG LEU A 17 1.113 9.817 0.574 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.941 10.414 1.833 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.342 9.749 0.232 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.518 8.737 1.685 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.078 9.610 3.052 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.506 7.931 2.902 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.130 8.374 2.323 1.00 0.00 H new