USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 hydrogens (3 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 159:sc= -0.414 (180deg=-0.848) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.548 -1.194 1.609 1.00 0.00 N ATOM 2 CA GLY A 1 -7.949 -2.352 2.197 1.00 0.00 C ATOM 3 C GLY A 1 -6.911 -2.875 1.272 1.00 0.00 C ATOM 4 O GLY A 1 -6.865 -4.062 0.978 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.479 -1.028 2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.504 -2.099 3.160 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.705 -3.114 2.385 1.00 0.00 H new ATOM 8 N ARG A 2 -6.085 -1.983 0.790 1.00 0.00 N ATOM 9 CA ARG A 2 -5.105 -2.329 -0.194 1.00 0.00 C ATOM 10 C ARG A 2 -3.760 -1.804 0.261 1.00 0.00 C ATOM 11 O ARG A 2 -3.513 -0.601 0.203 1.00 0.00 O ATOM 12 CB ARG A 2 -5.493 -1.682 -1.531 1.00 0.00 C ATOM 13 CG ARG A 2 -4.925 -2.349 -2.775 1.00 0.00 C ATOM 14 CD ARG A 2 -5.474 -3.758 -2.922 1.00 0.00 C ATOM 15 NE ARG A 2 -6.940 -3.771 -2.788 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.643 -4.744 -2.199 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.052 -5.892 -1.865 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.927 -4.561 -1.937 1.00 0.00 N ATOM 0 H ARG A 2 -6.076 -1.002 1.070 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.053 -3.410 -0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.580 -1.675 -1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.168 -0.642 -1.518 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.177 -1.761 -3.657 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.837 -2.381 -2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.191 -4.163 -3.894 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.031 -4.405 -2.165 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.457 -2.980 -3.172 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.060 -6.030 -2.059 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.592 -6.632 -1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.377 -3.680 -2.184 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.466 -5.301 -1.488 1.00 0.00 H new ATOM 32 N ALA A 3 -2.935 -2.672 0.757 1.00 0.00 N ATOM 33 CA ALA A 3 -1.622 -2.294 1.236 1.00 0.00 C ATOM 34 C ALA A 3 -0.535 -2.791 0.332 1.00 0.00 C ATOM 35 O ALA A 3 -0.533 -3.946 -0.072 1.00 0.00 O ATOM 36 CB ALA A 3 -1.397 -2.795 2.670 1.00 0.00 C ATOM 0 H ALA A 3 -3.143 -3.667 0.846 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.581 -1.205 1.236 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.404 -2.499 3.007 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.149 -2.361 3.329 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.479 -3.882 2.693 1.00 0.00 H new ATOM 41 N TYR A 4 0.388 -1.921 0.032 1.00 0.00 N ATOM 42 CA TYR A 4 1.533 -2.263 -0.759 1.00 0.00 C ATOM 43 C TYR A 4 2.767 -2.029 0.064 1.00 0.00 C ATOM 44 O TYR A 4 3.173 -0.876 0.291 1.00 0.00 O ATOM 45 CB TYR A 4 1.594 -1.439 -2.054 1.00 0.00 C ATOM 46 CG TYR A 4 0.459 -1.702 -3.023 1.00 0.00 C ATOM 47 CD1 TYR A 4 -0.726 -0.981 -2.956 1.00 0.00 C ATOM 48 CD2 TYR A 4 0.578 -2.674 -4.005 1.00 0.00 C ATOM 49 CE1 TYR A 4 -1.756 -1.225 -3.840 1.00 0.00 C ATOM 50 CE2 TYR A 4 -0.447 -2.923 -4.891 1.00 0.00 C ATOM 51 CZ TYR A 4 -1.613 -2.197 -4.804 1.00 0.00 C ATOM 52 OH TYR A 4 -2.639 -2.440 -5.686 1.00 0.00 O ATOM 0 H TYR A 4 0.365 -0.947 0.333 1.00 0.00 H new ATOM 0 HA TYR A 4 1.463 -3.311 -1.048 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.596 -0.380 -1.796 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.539 -1.646 -2.557 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.843 -0.218 -2.201 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.491 -3.246 -4.076 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.671 -0.656 -3.776 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.336 -3.684 -5.650 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.378 -3.155 -6.303 1.00 0.00 H new ATOM 62 N LYS A 5 3.342 -3.102 0.550 1.00 0.00 N ATOM 63 CA LYS A 5 4.505 -3.022 1.371 1.00 0.00 C ATOM 64 C LYS A 5 5.761 -3.002 0.525 1.00 0.00 C ATOM 65 O LYS A 5 6.430 -4.015 0.308 1.00 0.00 O ATOM 66 CB LYS A 5 4.505 -4.137 2.399 1.00 0.00 C ATOM 67 CG LYS A 5 3.316 -4.040 3.352 1.00 0.00 C ATOM 68 CD LYS A 5 3.240 -5.208 4.312 1.00 0.00 C ATOM 69 CE LYS A 5 4.519 -5.372 5.094 1.00 0.00 C ATOM 70 NZ LYS A 5 4.375 -6.380 6.163 1.00 0.00 N ATOM 0 H LYS A 5 3.010 -4.052 0.382 1.00 0.00 H new ATOM 0 HA LYS A 5 4.488 -2.082 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.482 -5.100 1.889 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.432 -4.101 2.972 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.386 -3.112 3.920 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.394 -3.991 2.772 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.409 -5.059 5.001 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.033 -6.123 3.756 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.323 -5.667 4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.805 -4.415 5.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.273 -6.468 6.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.624 -6.085 6.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.127 -7.298 5.743 1.00 0.00 H new ATOM 84 N SER A 6 5.980 -1.874 -0.036 1.00 0.00 N ATOM 85 CA SER A 6 7.097 -1.552 -0.856 1.00 0.00 C ATOM 86 C SER A 6 7.310 -0.076 -0.644 1.00 0.00 C ATOM 87 O SER A 6 6.487 0.542 0.003 1.00 0.00 O ATOM 88 CB SER A 6 6.788 -1.881 -2.325 1.00 0.00 C ATOM 89 OG SER A 6 6.509 -3.274 -2.477 1.00 0.00 O ATOM 0 H SER A 6 5.338 -1.089 0.071 1.00 0.00 H new ATOM 0 HA SER A 6 7.991 -2.123 -0.603 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.934 -1.294 -2.664 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.635 -1.603 -2.952 1.00 0.00 H new ATOM 0 HG SER A 6 6.313 -3.468 -3.417 1.00 0.00 H new ATOM 95 N LYS A 7 8.381 0.477 -1.127 1.00 0.00 N ATOM 96 CA LYS A 7 8.652 1.887 -0.906 1.00 0.00 C ATOM 97 C LYS A 7 8.085 2.737 -2.049 1.00 0.00 C ATOM 98 O LYS A 7 8.291 2.403 -3.227 1.00 0.00 O ATOM 99 CB LYS A 7 10.165 2.167 -0.752 1.00 0.00 C ATOM 100 CG LYS A 7 10.834 1.600 0.510 1.00 0.00 C ATOM 101 CD LYS A 7 10.948 0.086 0.518 1.00 0.00 C ATOM 102 CE LYS A 7 11.630 -0.401 1.780 1.00 0.00 C ATOM 103 NZ LYS A 7 11.742 -1.870 1.817 1.00 0.00 N ATOM 0 H LYS A 7 9.086 -0.014 -1.676 1.00 0.00 H new ATOM 0 HA LYS A 7 8.159 2.162 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.679 1.762 -1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.317 3.246 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.831 2.030 0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.265 1.916 1.384 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.955 -0.357 0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.511 -0.244 -0.355 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.625 0.040 1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.070 -0.058 2.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.214 -2.160 2.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.792 -2.292 1.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.299 -2.196 1.001 1.00 0.00 H new ATOM 117 N PRO A 8 7.321 3.812 -1.742 1.00 0.00 N ATOM 118 CA PRO A 8 6.907 4.165 -0.371 1.00 0.00 C ATOM 119 C PRO A 8 5.669 3.361 0.057 1.00 0.00 C ATOM 120 O PRO A 8 4.867 2.957 -0.806 1.00 0.00 O ATOM 121 CB PRO A 8 6.548 5.649 -0.498 1.00 0.00 C ATOM 122 CG PRO A 8 6.061 5.792 -1.892 1.00 0.00 C ATOM 123 CD PRO A 8 6.841 4.805 -2.719 1.00 0.00 C ATOM 0 HA PRO A 8 7.676 3.956 0.373 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.782 5.936 0.222 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.414 6.285 -0.312 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.992 5.590 -1.952 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.214 6.809 -2.254 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.215 4.342 -3.482 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.670 5.287 -3.237 1.00 0.00 H new ATOM 131 N PRO A 9 5.506 3.079 1.371 1.00 0.00 N ATOM 132 CA PRO A 9 4.369 2.302 1.871 1.00 0.00 C ATOM 133 C PRO A 9 3.057 3.006 1.588 1.00 0.00 C ATOM 134 O PRO A 9 2.768 4.071 2.158 1.00 0.00 O ATOM 135 CB PRO A 9 4.603 2.220 3.386 1.00 0.00 C ATOM 136 CG PRO A 9 6.041 2.541 3.571 1.00 0.00 C ATOM 137 CD PRO A 9 6.411 3.478 2.460 1.00 0.00 C ATOM 0 HA PRO A 9 4.304 1.324 1.394 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.969 2.926 3.922 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.368 1.227 3.768 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.214 3.003 4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.649 1.637 3.535 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.264 4.520 2.745 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.457 3.371 2.174 1.00 0.00 H new ATOM 145 N ILE A 10 2.295 2.466 0.690 1.00 0.00 N ATOM 146 CA ILE A 10 1.046 3.056 0.340 1.00 0.00 C ATOM 147 C ILE A 10 -0.093 2.101 0.653 1.00 0.00 C ATOM 148 O ILE A 10 -0.095 0.932 0.223 1.00 0.00 O ATOM 149 CB ILE A 10 1.008 3.553 -1.149 1.00 0.00 C ATOM 150 CG1 ILE A 10 -0.333 4.226 -1.479 1.00 0.00 C ATOM 151 CG2 ILE A 10 1.315 2.436 -2.141 1.00 0.00 C ATOM 152 CD1 ILE A 10 -0.615 5.486 -0.680 1.00 0.00 C ATOM 0 H ILE A 10 2.520 1.610 0.183 1.00 0.00 H new ATOM 0 HA ILE A 10 0.920 3.950 0.951 1.00 0.00 H new ATOM 0 HB ILE A 10 1.797 4.298 -1.250 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.351 4.472 -2.541 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.137 3.511 -1.304 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.276 2.830 -3.156 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.310 2.038 -1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.578 1.640 -2.033 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.581 5.896 -0.976 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.633 5.246 0.383 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.166 6.222 -0.873 1.00 0.00 H new ATOM 164 N ALA A 11 -1.010 2.561 1.471 1.00 0.00 N ATOM 165 CA ALA A 11 -2.152 1.773 1.828 1.00 0.00 C ATOM 166 C ALA A 11 -3.402 2.559 1.546 1.00 0.00 C ATOM 167 O ALA A 11 -3.548 3.713 1.975 1.00 0.00 O ATOM 168 CB ALA A 11 -2.135 1.306 3.301 1.00 0.00 C ATOM 0 H ALA A 11 -0.981 3.485 1.902 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.125 0.868 1.221 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.027 0.714 3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.248 0.698 3.480 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.118 2.175 3.958 1.00 0.00 H new ATOM 173 N PHE A 12 -4.265 1.958 0.813 1.00 0.00 N ATOM 174 CA PHE A 12 -5.504 2.553 0.413 1.00 0.00 C ATOM 175 C PHE A 12 -6.611 2.085 1.336 1.00 0.00 C ATOM 176 O PHE A 12 -6.680 0.882 1.639 1.00 0.00 O ATOM 177 CB PHE A 12 -5.828 2.184 -1.034 1.00 0.00 C ATOM 178 CG PHE A 12 -4.786 2.633 -2.027 1.00 0.00 C ATOM 179 CD1 PHE A 12 -4.842 3.898 -2.579 1.00 0.00 C ATOM 180 CD2 PHE A 12 -3.751 1.788 -2.405 1.00 0.00 C ATOM 181 CE1 PHE A 12 -3.893 4.317 -3.486 1.00 0.00 C ATOM 182 CE2 PHE A 12 -2.800 2.203 -3.314 1.00 0.00 C ATOM 183 CZ PHE A 12 -2.871 3.467 -3.855 1.00 0.00 C ATOM 0 H PHE A 12 -4.133 1.010 0.460 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.418 3.638 0.479 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.942 1.102 -1.106 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.788 2.624 -1.305 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.640 4.568 -2.296 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.690 0.796 -1.983 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.949 5.310 -3.908 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.000 1.537 -3.601 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.128 3.793 -4.567 1.00 0.00 H new ATOM 193 N PRO A 13 -7.455 3.021 1.840 1.00 0.00 N ATOM 194 CA PRO A 13 -8.607 2.729 2.758 1.00 0.00 C ATOM 195 C PRO A 13 -9.547 1.595 2.288 1.00 0.00 C ATOM 196 O PRO A 13 -10.333 1.063 3.070 1.00 0.00 O ATOM 197 CB PRO A 13 -9.354 4.056 2.782 1.00 0.00 C ATOM 198 CG PRO A 13 -8.279 5.065 2.613 1.00 0.00 C ATOM 199 CD PRO A 13 -7.342 4.481 1.598 1.00 0.00 C ATOM 0 HA PRO A 13 -8.251 2.372 3.724 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.090 4.116 1.980 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.892 4.196 3.720 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.684 6.018 2.272 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.767 5.256 3.556 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.633 4.745 0.581 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.321 4.836 1.740 1.00 0.00 H new ATOM 207 N ASP A 14 -9.462 1.229 1.020 1.00 0.00 N ATOM 208 CA ASP A 14 -10.230 0.091 0.471 1.00 0.00 C ATOM 209 C ASP A 14 -9.760 -1.219 1.121 1.00 0.00 C ATOM 210 O ASP A 14 -10.505 -2.197 1.226 1.00 0.00 O ATOM 211 CB ASP A 14 -10.041 0.014 -1.057 1.00 0.00 C ATOM 212 CG ASP A 14 -10.816 -1.120 -1.711 1.00 0.00 C ATOM 213 OD1 ASP A 14 -12.037 -0.975 -1.929 1.00 0.00 O ATOM 214 OD2 ASP A 14 -10.204 -2.160 -2.063 1.00 0.00 O ATOM 0 H ASP A 14 -8.868 1.698 0.336 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.287 0.239 0.690 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.353 0.959 -1.501 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.981 -0.107 -1.278 1.00 0.00 H new TER 219 ASP A 14 HETATM 220 N WMH A 101 -0.801 -0.809 3.928 1.00 0.00 N HETATM 221 C WMH A 101 -1.789 -1.808 3.762 1.00 0.00 C HETATM 222 C1 WMH A 101 -0.897 0.524 3.716 1.00 0.00 C HETATM 223 C2 WMH A 101 0.331 1.049 3.930 1.00 0.00 C HETATM 224 N1 WMH A 101 1.162 0.086 4.277 1.00 0.00 N HETATM 225 N2 WMH A 101 0.540 -1.041 4.292 1.00 0.00 N