USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 115 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 2 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0467) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.126 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 69:sc= 0.0316 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -0.015 0.112 -2.403 1.00 43.02 N ATOM 19 CA LYS A 2 -0.909 0.579 -3.455 1.00 24.01 C ATOM 20 C LYS A 2 -2.365 0.512 -3.003 1.00 21.24 C ATOM 21 O LYS A 2 -2.956 -0.566 -2.936 1.00 41.40 O ATOM 22 CB LYS A 2 -0.720 -0.257 -4.722 1.00 42.41 C ATOM 23 CG LYS A 2 0.492 0.149 -5.544 1.00 13.34 C ATOM 24 CD LYS A 2 0.085 0.845 -6.831 1.00 42.34 C ATOM 25 CE LYS A 2 0.156 -0.101 -8.021 1.00 74.33 C ATOM 26 NZ LYS A 2 1.562 -0.387 -8.420 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.661 1.618 -3.671 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.625 -1.307 -4.444 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.613 -0.171 -5.341 1.00 42.41 H new ATOM 0 HG2 LYS A 2 1.126 0.812 -4.956 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.086 -0.734 -5.779 1.00 13.34 H new ATOM 0 HD2 LYS A 2 -0.929 1.232 -6.732 1.00 42.34 H new ATOM 0 HD3 LYS A 2 0.737 1.701 -7.005 1.00 42.34 H new ATOM 0 HE2 LYS A 2 -0.348 -1.035 -7.773 1.00 74.33 H new ATOM 0 HE3 LYS A 2 -0.379 0.336 -8.864 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 1.572 -0.832 -9.360 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 2.102 0.502 -8.451 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 1.995 -1.031 -7.728 1.00 51.53 H new ATOM 40 N THR A 3 -2.938 1.671 -2.693 1.00 15.52 N ATOM 41 CA THR A 3 -4.324 1.743 -2.247 1.00 53.32 C ATOM 42 C THR A 3 -5.255 1.049 -3.233 1.00 71.41 C ATOM 43 O THR A 3 -6.315 0.549 -2.854 1.00 32.43 O ATOM 44 CB THR A 3 -4.780 3.204 -2.067 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.707 4.095 -2.386 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.247 3.453 -0.641 1.00 15.42 C ATOM 0 H THR A 3 -2.464 2.573 -2.743 1.00 15.52 H new ATOM 0 HA THR A 3 -4.374 1.233 -1.285 1.00 53.32 H new ATOM 0 HB THR A 3 -5.615 3.387 -2.743 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.006 5.021 -2.271 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.564 4.491 -0.538 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.084 2.793 -0.412 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.428 3.253 0.050 1.00 15.42 H new ATOM 54 N ILE A 4 -4.854 1.021 -4.500 1.00 72.43 N ATOM 55 CA ILE A 4 -5.653 0.386 -5.540 1.00 30.21 C ATOM 56 C ILE A 4 -5.839 -1.102 -5.260 1.00 53.51 C ATOM 57 O ILE A 4 -6.814 -1.712 -5.701 1.00 24.42 O ATOM 58 CB ILE A 4 -5.011 0.558 -6.929 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.641 -0.123 -6.970 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.885 2.035 -7.273 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.601 -1.345 -7.859 1.00 71.24 C ATOM 0 H ILE A 4 -3.980 1.431 -4.830 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.625 0.879 -5.535 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.653 0.084 -7.672 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.898 0.594 -7.318 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.357 -0.410 -5.958 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.430 2.142 -8.258 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.874 2.493 -7.279 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.261 2.530 -6.529 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.600 -1.776 -7.840 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.320 -2.081 -7.499 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.854 -1.060 -8.880 1.00 71.24 H new ATOM 73 N LEU A 5 -4.897 -1.681 -4.523 1.00 20.13 N ATOM 74 CA LEU A 5 -4.957 -3.097 -4.181 1.00 54.31 C ATOM 75 C LEU A 5 -6.255 -3.428 -3.451 1.00 41.10 C ATOM 76 O LEU A 5 -6.913 -4.424 -3.754 1.00 54.45 O ATOM 77 CB LEU A 5 -3.759 -3.484 -3.312 1.00 10.23 C ATOM 78 CG LEU A 5 -2.380 -3.255 -3.931 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.297 -3.339 -2.866 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.119 -4.264 -5.040 1.00 23.34 C ATOM 0 H LEU A 5 -4.083 -1.191 -4.151 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.927 -3.669 -5.108 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.815 -2.922 -2.380 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.849 -4.539 -3.054 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.359 -2.255 -4.364 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.322 -3.174 -3.325 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.474 -2.578 -2.106 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.318 -4.326 -2.403 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.133 -4.086 -5.469 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.160 -5.273 -4.631 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.877 -4.156 -5.816 1.00 23.34 H new ATOM 92 N ARG A 6 -6.620 -2.584 -2.492 1.00 71.11 N ATOM 93 CA ARG A 6 -7.840 -2.786 -1.720 1.00 53.00 C ATOM 94 C ARG A 6 -9.053 -2.899 -2.641 1.00 15.40 C ATOM 95 O ARG A 6 -10.021 -3.593 -2.327 1.00 4.20 O ATOM 96 CB ARG A 6 -8.042 -1.635 -0.733 1.00 71.24 C ATOM 97 CG ARG A 6 -7.116 -1.696 0.471 1.00 71.42 C ATOM 98 CD ARG A 6 -7.824 -1.251 1.742 1.00 1.32 C ATOM 99 NE ARG A 6 -8.232 -2.384 2.567 1.00 13.11 N ATOM 100 CZ ARG A 6 -8.985 -2.267 3.655 1.00 74.41 C ATOM 101 NH1 ARG A 6 -9.409 -1.074 4.046 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -9.314 -3.346 4.354 1.00 75.54 N ATOM 0 H ARG A 6 -6.088 -1.754 -2.231 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.738 -3.718 -1.164 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -7.886 -0.690 -1.253 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -9.075 -1.642 -0.387 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -6.747 -2.714 0.596 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.247 -1.061 0.296 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -7.163 -0.603 2.317 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -8.701 -0.659 1.480 1.00 1.32 H new ATOM 0 HE ARG A 6 -7.922 -3.316 2.293 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -9.157 -0.243 3.511 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -9.987 -0.987 4.882 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -8.989 -4.266 4.056 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -9.892 -3.256 5.189 1.00 75.54 H new ATOM 116 N PHE A 7 -8.992 -2.213 -3.777 1.00 62.32 N ATOM 117 CA PHE A 7 -10.085 -2.234 -4.742 1.00 71.51 C ATOM 118 C PHE A 7 -10.124 -3.563 -5.491 1.00 5.41 C ATOM 119 O PHE A 7 -11.112 -4.295 -5.431 1.00 43.40 O ATOM 120 CB PHE A 7 -9.940 -1.080 -5.736 1.00 55.54 C ATOM 121 CG PHE A 7 -10.043 0.277 -5.098 1.00 32.55 C ATOM 122 CD1 PHE A 7 -8.973 0.810 -4.396 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.209 1.017 -5.199 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.066 2.058 -3.809 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.307 2.265 -4.614 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.234 2.787 -3.918 1.00 22.42 C ATOM 0 H PHE A 7 -8.197 -1.636 -4.052 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.021 -2.117 -4.195 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.977 -1.164 -6.240 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.710 -1.172 -6.502 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.057 0.244 -4.307 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.052 0.614 -5.741 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.225 2.463 -3.265 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.222 2.832 -4.701 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.308 3.762 -3.460 1.00 22.42 H new ATOM 136 N VAL A 8 -9.039 -3.869 -6.197 1.00 53.12 N ATOM 137 CA VAL A 8 -8.947 -5.109 -6.958 1.00 31.45 C ATOM 138 C VAL A 8 -9.142 -6.322 -6.056 1.00 55.51 C ATOM 139 O VAL A 8 -9.634 -7.362 -6.495 1.00 51.14 O ATOM 140 CB VAL A 8 -7.588 -5.228 -7.674 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.468 -5.426 -6.665 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.616 -6.367 -8.682 1.00 55.23 C ATOM 0 H VAL A 8 -8.212 -3.275 -6.257 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.741 -5.083 -7.704 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.398 -4.300 -8.213 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.516 -5.508 -7.190 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.436 -4.574 -5.985 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.648 -6.338 -6.096 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.648 -6.437 -9.179 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.828 -7.304 -8.167 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.392 -6.177 -9.424 1.00 55.23 H new ATOM 152 N ALA A 9 -8.754 -6.183 -4.793 1.00 65.43 N ATOM 153 CA ALA A 9 -8.889 -7.267 -3.828 1.00 41.13 C ATOM 154 C ALA A 9 -10.336 -7.738 -3.730 1.00 25.11 C ATOM 155 O ALA A 9 -10.604 -8.875 -3.344 1.00 71.55 O ATOM 156 CB ALA A 9 -8.382 -6.826 -2.464 1.00 42.33 C ATOM 0 H ALA A 9 -8.343 -5.330 -4.414 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.284 -8.105 -4.174 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.489 -7.646 -1.754 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.331 -6.546 -2.539 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.962 -5.970 -2.120 1.00 42.33 H new ATOM 162 N GLY A 10 -11.266 -6.855 -4.081 1.00 61.41 N ATOM 163 CA GLY A 10 -12.675 -7.198 -4.023 1.00 25.11 C ATOM 164 C GLY A 10 -13.158 -7.875 -5.291 1.00 3.31 C ATOM 165 O GLY A 10 -14.060 -8.712 -5.251 1.00 52.42 O ATOM 0 H GLY A 10 -11.069 -5.908 -4.405 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.851 -7.857 -3.173 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.259 -6.294 -3.852 1.00 25.11 H new ATOM 169 N TYR A 11 -12.560 -7.510 -6.419 1.00 42.22 N ATOM 170 CA TYR A 11 -12.937 -8.085 -7.705 1.00 72.35 C ATOM 171 C TYR A 11 -12.767 -9.600 -7.696 1.00 14.31 C ATOM 172 O TYR A 11 -13.674 -10.341 -8.075 1.00 43.11 O ATOM 173 CB TYR A 11 -12.096 -7.472 -8.827 1.00 61.03 C ATOM 174 CG TYR A 11 -12.338 -8.105 -10.179 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.627 -8.260 -10.674 1.00 33.13 C ATOM 176 CD2 TYR A 11 -11.278 -8.547 -10.961 1.00 43.03 C ATOM 177 CE1 TYR A 11 -13.853 -8.838 -11.908 1.00 14.35 C ATOM 178 CE2 TYR A 11 -11.494 -9.124 -12.197 1.00 4.31 C ATOM 179 CZ TYR A 11 -12.784 -9.268 -12.666 1.00 64.34 C ATOM 180 OH TYR A 11 -13.004 -9.843 -13.897 1.00 61.13 O ATOM 0 H TYR A 11 -11.812 -6.818 -6.469 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.988 -7.858 -7.882 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.312 -6.405 -8.890 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -11.040 -7.569 -8.573 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.466 -7.923 -10.084 1.00 33.13 H new ATOM 0 HD2 TYR A 11 -10.268 -8.437 -10.596 1.00 43.03 H new ATOM 0 HE1 TYR A 11 -14.861 -8.953 -12.277 1.00 14.35 H new ATOM 0 HE2 TYR A 11 -10.659 -9.460 -12.793 1.00 4.31 H new ATOM 0 HH TYR A 11 -12.146 -10.089 -14.301 1.00 61.13 H new ATOM 190 N ASP A 12 -11.598 -10.056 -7.259 1.00 65.02 N ATOM 191 CA ASP A 12 -11.307 -11.484 -7.198 1.00 75.54 C ATOM 192 C ASP A 12 -12.348 -12.214 -6.357 1.00 41.32 C ATOM 193 O ASP A 12 -12.622 -13.394 -6.577 1.00 63.40 O ATOM 194 CB ASP A 12 -9.910 -11.716 -6.620 1.00 50.20 C ATOM 195 CG ASP A 12 -9.284 -13.003 -7.121 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.253 -13.207 -8.353 1.00 71.04 O1- ATOM 197 OD2 ASP A 12 -8.824 -13.806 -6.282 1.00 0.04 O ATOM 0 H ASP A 12 -10.836 -9.457 -6.942 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.342 -11.882 -8.212 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.267 -10.876 -6.883 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -9.970 -11.744 -5.532 1.00 50.20 H new ATOM 202 N ILE A 13 -12.926 -11.505 -5.392 1.00 22.04 N ATOM 203 CA ILE A 13 -13.936 -12.087 -4.518 1.00 12.43 C ATOM 204 C ILE A 13 -15.319 -12.023 -5.158 1.00 51.45 C ATOM 205 O ILE A 13 -16.152 -12.903 -4.948 1.00 22.14 O ATOM 206 CB ILE A 13 -13.980 -11.372 -3.155 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.585 -11.333 -2.529 1.00 34.34 C ATOM 208 CG2 ILE A 13 -14.965 -12.065 -2.224 1.00 53.52 C ATOM 209 CD1 ILE A 13 -11.978 -12.702 -2.321 1.00 32.12 C ATOM 0 H ILE A 13 -12.712 -10.527 -5.197 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.657 -13.129 -4.363 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.317 -10.347 -3.311 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -11.925 -10.745 -3.167 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.641 -10.819 -1.569 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -14.985 -11.548 -1.265 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -15.961 -12.045 -2.667 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.656 -13.099 -2.072 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -10.989 -12.598 -1.874 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.616 -13.286 -1.658 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.890 -13.211 -3.281 1.00 32.12 H new ATOM 221 N ALA A 14 -15.555 -10.976 -5.942 1.00 52.22 N ATOM 222 CA ALA A 14 -16.834 -10.800 -6.616 1.00 55.53 C ATOM 223 C ALA A 14 -16.975 -11.763 -7.789 1.00 42.14 C ATOM 224 O ALA A 14 -18.085 -12.126 -8.177 1.00 70.44 O ATOM 225 CB ALA A 14 -16.987 -9.362 -7.090 1.00 43.50 C ATOM 0 H ALA A 14 -14.876 -10.237 -6.126 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.626 -11.022 -5.901 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.947 -9.245 -7.592 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.941 -8.690 -6.233 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.183 -9.120 -7.785 1.00 43.50 H new ATOM 231 N SER A 15 -15.842 -12.173 -8.351 1.00 12.33 N ATOM 232 CA SER A 15 -15.839 -13.092 -9.483 1.00 20.03 C ATOM 233 C SER A 15 -16.575 -14.383 -9.138 1.00 21.21 C ATOM 234 O SER A 15 -17.209 -14.999 -9.995 1.00 23.43 O ATOM 235 CB SER A 15 -14.403 -13.409 -9.907 1.00 21.01 C ATOM 236 OG SER A 15 -13.834 -12.328 -10.627 1.00 30.13 O ATOM 0 H SER A 15 -14.915 -11.883 -8.041 1.00 12.33 H new ATOM 0 HA SER A 15 -16.357 -12.609 -10.311 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.798 -13.621 -9.025 1.00 21.01 H new ATOM 0 HB3 SER A 15 -14.392 -14.307 -10.524 1.00 21.01 H new ATOM 0 HG SER A 15 -13.691 -11.571 -10.021 1.00 30.13 H new