USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 hydrogens (2 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 1 GLY N :NH3+ -121:sc= 0.117 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc=-0.00408 (180deg=-0.0891) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.173 3.062 -0.973 1.00 0.00 N ATOM 2 CA GLY A 1 1.764 3.219 0.430 1.00 0.00 C ATOM 3 C GLY A 1 2.066 1.962 1.234 1.00 0.00 C ATOM 4 O GLY A 1 2.611 0.997 0.700 1.00 0.00 O ATOM 0 H1 GLY A 1 2.869 3.796 -1.216 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.599 2.123 -1.107 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.341 3.156 -1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.284 4.070 0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.697 3.438 0.479 1.00 0.00 H new ATOM 10 N LEU A 2 1.706 1.975 2.522 1.00 0.00 N ATOM 11 CA LEU A 2 1.934 0.841 3.410 1.00 0.00 C ATOM 12 C LEU A 2 0.934 0.819 4.565 1.00 0.00 C ATOM 13 O LEU A 2 0.613 -0.250 5.078 1.00 0.00 O ATOM 14 CB LEU A 2 3.362 0.936 3.955 1.00 0.00 C ATOM 15 CG LEU A 2 3.702 -0.179 4.952 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.615 -1.555 4.290 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.129 0.026 5.458 1.00 0.00 C ATOM 0 H LEU A 2 1.251 2.770 2.972 1.00 0.00 H new ATOM 0 HA LEU A 2 1.798 -0.083 2.847 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.065 0.898 3.123 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.495 1.903 4.441 1.00 0.00 H new ATOM 0 HG LEU A 2 2.986 -0.137 5.773 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.861 -2.326 5.020 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.603 -1.717 3.918 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.319 -1.604 3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.380 -0.762 6.168 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.822 -0.009 4.617 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.205 0.995 5.951 1.00 0.00 H new ATOM 29 N PHE A 3 0.433 1.985 4.982 1.00 0.00 N ATOM 30 CA PHE A 3 -0.493 2.060 6.097 1.00 0.00 C ATOM 31 C PHE A 3 -1.762 1.231 6.003 1.00 0.00 C ATOM 32 O PHE A 3 -2.302 0.811 7.024 1.00 0.00 O ATOM 33 CB PHE A 3 -0.760 3.506 6.512 1.00 0.00 C ATOM 34 CG PHE A 3 0.332 4.068 7.388 1.00 0.00 C ATOM 35 CD1 PHE A 3 0.310 3.792 8.765 1.00 0.00 C ATOM 36 CD2 PHE A 3 1.358 4.853 6.844 1.00 0.00 C ATOM 37 CE1 PHE A 3 1.313 4.308 9.595 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.357 5.375 7.679 1.00 0.00 C ATOM 39 CZ PHE A 3 2.336 5.104 9.054 1.00 0.00 C ATOM 0 H PHE A 3 0.658 2.886 4.559 1.00 0.00 H new ATOM 0 HA PHE A 3 0.043 1.557 6.902 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.859 4.124 5.620 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.710 3.558 7.043 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.478 3.183 9.183 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.379 5.056 5.783 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.300 4.093 10.653 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.143 5.987 7.262 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.105 5.507 9.696 1.00 0.00 H new ATOM 49 N ASP A 4 -2.249 0.986 4.785 1.00 0.00 N ATOM 50 CA ASP A 4 -3.438 0.168 4.621 1.00 0.00 C ATOM 51 C ASP A 4 -3.198 -1.277 5.061 1.00 0.00 C ATOM 52 O ASP A 4 -4.126 -1.962 5.486 1.00 0.00 O ATOM 53 CB ASP A 4 -3.954 0.243 3.184 1.00 0.00 C ATOM 54 CG ASP A 4 -4.499 1.619 2.814 1.00 0.00 C ATOM 55 OD1 ASP A 4 -4.502 2.516 3.688 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.917 1.769 1.645 1.00 0.00 O ATOM 0 H ASP A 4 -1.844 1.337 3.917 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.211 0.571 5.275 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.146 -0.017 2.500 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.739 -0.501 3.047 1.00 0.00 H new ATOM 61 N ILE A 5 -1.946 -1.735 4.955 1.00 0.00 N ATOM 62 CA ILE A 5 -1.553 -3.060 5.405 1.00 0.00 C ATOM 63 C ILE A 5 -1.350 -3.052 6.919 1.00 0.00 C ATOM 64 O ILE A 5 -1.675 -4.030 7.591 1.00 0.00 O ATOM 65 CB ILE A 5 -0.278 -3.492 4.670 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.590 -3.665 3.177 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.277 -4.791 5.266 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.670 -3.951 2.353 1.00 0.00 C ATOM 0 H ILE A 5 -1.182 -1.192 4.554 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.339 -3.780 5.176 1.00 0.00 H new ATOM 0 HB ILE A 5 0.485 -2.723 4.789 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.300 -4.482 3.048 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.071 -2.762 2.801 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.181 -5.080 4.730 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.513 -4.637 6.319 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.468 -5.581 5.173 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.400 -4.066 1.303 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.370 -3.122 2.459 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.138 -4.869 2.710 1.00 0.00 H new ATOM 80 N VAL A 6 -0.813 -1.955 7.465 1.00 0.00 N ATOM 81 CA VAL A 6 -0.583 -1.844 8.901 1.00 0.00 C ATOM 82 C VAL A 6 -1.911 -1.883 9.654 1.00 0.00 C ATOM 83 O VAL A 6 -2.002 -2.509 10.706 1.00 0.00 O ATOM 84 CB VAL A 6 0.178 -0.550 9.206 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.383 -0.377 10.713 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.547 -0.566 8.521 1.00 0.00 C ATOM 0 H VAL A 6 -0.531 -1.134 6.930 1.00 0.00 H new ATOM 0 HA VAL A 6 0.020 -2.689 9.233 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.417 0.281 8.828 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.926 0.549 10.902 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.586 -0.338 11.210 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.956 -1.219 11.101 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.077 0.359 8.746 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.126 -1.414 8.886 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.413 -0.655 7.443 1.00 0.00 H new ATOM 96 N LYS A 7 -2.944 -1.222 9.124 1.00 0.00 N ATOM 97 CA LYS A 7 -4.264 -1.243 9.737 1.00 0.00 C ATOM 98 C LYS A 7 -4.892 -2.634 9.657 1.00 0.00 C ATOM 99 O LYS A 7 -5.692 -2.996 10.518 1.00 0.00 O ATOM 100 CB LYS A 7 -5.166 -0.200 9.067 1.00 0.00 C ATOM 101 CG LYS A 7 -4.680 1.235 9.304 1.00 0.00 C ATOM 102 CD LYS A 7 -4.690 1.646 10.781 1.00 0.00 C ATOM 103 CE LYS A 7 -6.090 1.525 11.378 1.00 0.00 C ATOM 104 NZ LYS A 7 -6.117 1.989 12.779 1.00 0.00 N ATOM 0 H LYS A 7 -2.886 -0.667 8.270 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.157 -0.993 10.793 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.207 -0.394 7.995 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.182 -0.304 9.448 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.668 1.337 8.913 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.310 1.922 8.739 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.997 1.017 11.341 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.338 2.673 10.878 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.792 2.111 10.785 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.420 0.487 11.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.081 1.895 13.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.464 1.413 13.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.825 2.986 12.820 1.00 0.00 H new ATOM 118 N LYS A 8 -4.533 -3.419 8.632 1.00 0.00 N ATOM 119 CA LYS A 8 -5.046 -4.773 8.476 1.00 0.00 C ATOM 120 C LYS A 8 -4.389 -5.728 9.476 1.00 0.00 C ATOM 121 O LYS A 8 -5.025 -6.678 9.926 1.00 0.00 O ATOM 122 CB LYS A 8 -4.805 -5.223 7.033 1.00 0.00 C ATOM 123 CG LYS A 8 -5.304 -6.650 6.801 1.00 0.00 C ATOM 124 CD LYS A 8 -5.096 -7.083 5.346 1.00 0.00 C ATOM 125 CE LYS A 8 -5.870 -6.206 4.358 1.00 0.00 C ATOM 126 NZ LYS A 8 -7.327 -6.289 4.575 1.00 0.00 N ATOM 0 H LYS A 8 -3.885 -3.131 7.899 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.116 -4.787 8.684 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.313 -4.543 6.349 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.740 -5.167 6.806 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.776 -7.334 7.465 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.362 -6.713 7.054 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.033 -7.044 5.107 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.411 -8.120 5.230 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.546 -5.170 4.460 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.636 -6.514 3.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.821 -5.792 3.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.620 -7.287 4.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.568 -5.846 5.485 1.00 0.00 H new ATOM 140 N VAL A 9 -3.125 -5.476 9.824 1.00 0.00 N ATOM 141 CA VAL A 9 -2.407 -6.293 10.795 1.00 0.00 C ATOM 142 C VAL A 9 -2.946 -5.983 12.189 1.00 0.00 C ATOM 143 O VAL A 9 -3.076 -6.889 13.011 1.00 0.00 O ATOM 144 CB VAL A 9 -0.910 -5.976 10.709 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.144 -6.575 11.887 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.338 -6.551 9.416 1.00 0.00 C ATOM 0 H VAL A 9 -2.577 -4.705 9.442 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.550 -7.353 10.586 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.798 -4.892 10.731 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.914 -6.331 11.795 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.531 -6.164 12.819 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.268 -7.658 11.889 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.727 -6.325 9.357 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.480 -7.632 9.404 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.851 -6.108 8.562 1.00 0.00 H new ATOM 156 N VAL A 10 -3.262 -4.715 12.469 1.00 0.00 N ATOM 157 CA VAL A 10 -3.817 -4.323 13.762 1.00 0.00 C ATOM 158 C VAL A 10 -5.255 -4.835 13.864 1.00 0.00 C ATOM 159 O VAL A 10 -5.738 -5.116 14.957 1.00 0.00 O ATOM 160 CB VAL A 10 -3.765 -2.796 13.886 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.543 -2.303 15.104 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.311 -2.352 14.027 1.00 0.00 C ATOM 0 H VAL A 10 -3.141 -3.943 11.814 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.236 -4.757 14.576 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.218 -2.372 12.990 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.483 -1.216 15.158 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.587 -2.605 15.016 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.115 -2.736 16.008 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.269 -1.266 14.115 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.877 -2.806 14.918 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.748 -2.666 13.148 1.00 0.00 H new ATOM 172 N GLY A 11 -5.949 -4.962 12.725 1.00 0.00 N ATOM 173 CA GLY A 11 -7.315 -5.462 12.701 1.00 0.00 C ATOM 174 C GLY A 11 -7.392 -6.909 13.188 1.00 0.00 C ATOM 175 O GLY A 11 -8.413 -7.324 13.736 1.00 0.00 O ATOM 0 H GLY A 11 -5.577 -4.721 11.806 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.945 -4.832 13.329 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.709 -5.397 11.687 1.00 0.00 H new ATOM 179 N ALA A 12 -6.320 -7.685 12.996 1.00 0.00 N ATOM 180 CA ALA A 12 -6.256 -9.061 13.460 1.00 0.00 C ATOM 181 C ALA A 12 -6.170 -9.106 14.986 1.00 0.00 C ATOM 182 O ALA A 12 -6.588 -10.082 15.604 1.00 0.00 O ATOM 183 CB ALA A 12 -5.036 -9.735 12.832 1.00 0.00 C ATOM 0 H ALA A 12 -5.477 -7.371 12.515 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.160 -9.592 13.161 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.976 -10.769 13.172 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.128 -9.715 11.746 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.133 -9.202 13.129 1.00 0.00 H new ATOM 189 N LEU A 13 -5.628 -8.045 15.595 1.00 0.00 N ATOM 190 CA LEU A 13 -5.521 -7.922 17.044 1.00 0.00 C ATOM 191 C LEU A 13 -6.828 -7.408 17.652 1.00 0.00 C ATOM 192 O LEU A 13 -6.895 -7.174 18.857 1.00 0.00 O ATOM 193 CB LEU A 13 -4.364 -6.983 17.402 1.00 0.00 C ATOM 194 CG LEU A 13 -3.048 -7.372 16.717 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.976 -6.350 17.088 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.580 -8.755 17.155 1.00 0.00 C ATOM 0 H LEU A 13 -5.250 -7.245 15.088 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.324 -8.910 17.459 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.628 -5.964 17.119 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.221 -6.986 18.483 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.215 -7.389 15.640 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.036 -6.618 16.606 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.286 -5.360 16.754 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.840 -6.342 18.169 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.645 -8.999 16.651 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.423 -8.761 18.234 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.337 -9.495 16.894 1.00 0.00 H new ATOM 208 N GLY A 14 -7.865 -7.230 16.828 1.00 0.00 N ATOM 209 CA GLY A 14 -9.142 -6.692 17.278 1.00 0.00 C ATOM 210 C GLY A 14 -9.118 -5.167 17.366 1.00 0.00 C ATOM 211 O GLY A 14 -10.070 -4.558 17.850 1.00 0.00 O ATOM 0 H GLY A 14 -7.838 -7.456 15.834 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.929 -7.004 16.592 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.387 -7.108 18.255 1.00 0.00 H new HETATM 215 N NH2 A 15 -8.034 -4.538 16.906 1.00 0.00 N TER 218 NH2 A 15