USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -0.043 0.268 -2.418 1.00 43.02 N ATOM 19 CA LYS A 2 -0.951 0.726 -3.464 1.00 24.01 C ATOM 20 C LYS A 2 -2.402 0.631 -3.004 1.00 21.24 C ATOM 21 O LYS A 2 -2.974 -0.457 -2.939 1.00 41.40 O ATOM 22 CB LYS A 2 -0.753 -0.101 -4.736 1.00 42.41 C ATOM 23 CG LYS A 2 0.447 0.330 -5.562 1.00 13.34 C ATOM 24 CD LYS A 2 0.399 -0.254 -6.964 1.00 42.34 C ATOM 25 CE LYS A 2 1.276 -1.491 -7.082 1.00 74.33 C ATOM 26 NZ LYS A 2 1.049 -2.211 -8.365 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.724 1.770 -3.677 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.638 -1.150 -4.463 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.651 -0.028 -5.350 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.477 1.418 -5.621 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.364 0.012 -5.066 1.00 13.34 H new ATOM 0 HD2 LYS A 2 -0.630 -0.510 -7.218 1.00 42.34 H new ATOM 0 HD3 LYS A 2 0.727 0.496 -7.683 1.00 42.34 H new ATOM 0 HE2 LYS A 2 2.324 -1.201 -7.009 1.00 74.33 H new ATOM 0 HE3 LYS A 2 1.072 -2.162 -6.248 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 1.665 -3.048 -8.407 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 0.055 -2.510 -8.424 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 1.268 -1.579 -9.161 1.00 51.53 H new ATOM 40 N THR A 3 -2.993 1.779 -2.686 1.00 15.52 N ATOM 41 CA THR A 3 -4.378 1.825 -2.232 1.00 53.32 C ATOM 42 C THR A 3 -5.302 1.120 -3.217 1.00 71.41 C ATOM 43 O THR A 3 -6.352 0.601 -2.835 1.00 32.43 O ATOM 44 CB THR A 3 -4.858 3.277 -2.043 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.809 4.188 -2.386 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.297 3.518 -0.607 1.00 15.42 C ATOM 0 H THR A 3 -2.534 2.689 -2.734 1.00 15.52 H new ATOM 0 HA THR A 3 -4.415 1.310 -1.272 1.00 53.32 H new ATOM 0 HB THR A 3 -5.712 3.443 -2.700 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.123 5.109 -2.265 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.632 4.549 -0.497 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.116 2.842 -0.359 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.459 3.335 0.065 1.00 15.42 H new ATOM 54 N ILE A 4 -4.907 1.103 -4.486 1.00 72.43 N ATOM 55 CA ILE A 4 -5.701 0.460 -5.525 1.00 30.21 C ATOM 56 C ILE A 4 -5.859 -1.032 -5.251 1.00 53.51 C ATOM 57 O ILE A 4 -6.826 -1.656 -5.691 1.00 24.42 O ATOM 58 CB ILE A 4 -5.069 0.652 -6.917 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.688 -0.006 -6.968 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.969 2.131 -7.254 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.632 -1.224 -7.864 1.00 71.24 C ATOM 0 H ILE A 4 -4.041 1.528 -4.819 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.682 0.935 -5.513 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.708 0.173 -7.659 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.959 0.725 -7.316 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.394 -0.294 -5.959 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.521 2.250 -8.240 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.966 2.573 -7.253 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.349 2.632 -6.511 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.624 -1.639 -7.852 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.337 -1.973 -7.504 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.895 -0.939 -8.883 1.00 71.24 H new ATOM 73 N LEU A 5 -4.904 -1.598 -4.522 1.00 20.13 N ATOM 74 CA LEU A 5 -4.937 -3.017 -4.187 1.00 54.31 C ATOM 75 C LEU A 5 -6.226 -3.374 -3.454 1.00 41.10 C ATOM 76 O LEU A 5 -6.867 -4.380 -3.759 1.00 54.45 O ATOM 77 CB LEU A 5 -3.728 -3.387 -3.326 1.00 10.23 C ATOM 78 CG LEU A 5 -2.355 -3.131 -3.949 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.266 -3.200 -2.891 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.082 -4.130 -5.064 1.00 23.34 C ATOM 0 H LEU A 5 -4.097 -1.096 -4.151 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.900 -3.585 -5.117 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.790 -2.830 -2.391 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.798 -4.445 -3.073 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.353 -2.128 -4.377 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.297 -3.015 -3.354 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.453 -2.446 -2.127 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.266 -4.189 -2.432 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.101 -3.934 -5.496 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.104 -5.142 -4.659 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.845 -4.031 -5.836 1.00 23.34 H new ATOM 92 N ARG A 6 -6.601 -2.542 -2.489 1.00 71.11 N ATOM 93 CA ARG A 6 -7.814 -2.769 -1.713 1.00 53.00 C ATOM 94 C ARG A 6 -9.029 -2.898 -2.628 1.00 15.40 C ATOM 95 O ARG A 6 -9.983 -3.610 -2.313 1.00 4.20 O ATOM 96 CB ARG A 6 -8.031 -1.627 -0.718 1.00 71.24 C ATOM 97 CG ARG A 6 -7.190 -1.748 0.542 1.00 71.42 C ATOM 98 CD ARG A 6 -6.801 -0.383 1.086 1.00 1.32 C ATOM 99 NE ARG A 6 -5.397 -0.331 1.483 1.00 13.11 N ATOM 100 CZ ARG A 6 -4.931 -0.857 2.610 1.00 74.41 C ATOM 101 NH1 ARG A 6 -5.754 -1.471 3.448 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -3.640 -0.769 2.901 1.00 75.54 N ATOM 0 H ARG A 6 -6.082 -1.704 -2.225 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.693 -3.702 -1.163 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -7.801 -0.681 -1.208 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -9.084 -1.594 -0.440 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -7.747 -2.298 1.301 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.290 -2.325 0.326 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -6.992 0.377 0.328 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -7.429 -0.142 1.944 1.00 1.32 H new ATOM 0 HE ARG A 6 -4.737 0.135 0.860 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -6.748 -1.540 3.228 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -5.394 -1.874 4.313 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -3.004 -0.297 2.259 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -3.284 -1.173 3.767 1.00 75.54 H new ATOM 116 N PHE A 7 -8.985 -2.204 -3.760 1.00 62.32 N ATOM 117 CA PHE A 7 -10.083 -2.241 -4.721 1.00 71.51 C ATOM 118 C PHE A 7 -10.100 -3.565 -5.477 1.00 5.41 C ATOM 119 O PHE A 7 -11.075 -4.315 -5.417 1.00 43.40 O ATOM 120 CB PHE A 7 -9.962 -1.078 -5.709 1.00 55.54 C ATOM 121 CG PHE A 7 -10.084 0.273 -5.063 1.00 32.55 C ATOM 122 CD1 PHE A 7 -9.021 0.820 -4.364 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.263 0.995 -5.156 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.132 2.062 -3.769 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.380 2.238 -4.563 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.312 2.773 -3.869 1.00 22.42 C ATOM 0 H PHE A 7 -8.203 -1.610 -4.035 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.019 -2.146 -4.170 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -9.000 -1.143 -6.218 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.734 -1.178 -6.472 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.095 0.270 -4.283 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.100 0.582 -5.698 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.296 2.477 -3.226 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.305 2.790 -4.642 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.399 3.745 -3.406 1.00 22.42 H new ATOM 136 N VAL A 8 -9.014 -3.848 -6.190 1.00 53.12 N ATOM 137 CA VAL A 8 -8.903 -5.083 -6.958 1.00 31.45 C ATOM 138 C VAL A 8 -9.074 -6.304 -6.062 1.00 55.51 C ATOM 139 O VAL A 8 -9.550 -7.350 -6.505 1.00 51.14 O ATOM 140 CB VAL A 8 -7.547 -5.174 -7.680 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.419 -5.358 -6.677 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.559 -6.308 -8.694 1.00 55.23 C ATOM 0 H VAL A 8 -8.198 -3.239 -6.252 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.701 -5.067 -7.701 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.377 -4.240 -8.215 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.468 -5.420 -7.206 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.399 -4.510 -5.993 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.581 -6.276 -6.112 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.592 -6.358 -9.195 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.752 -7.251 -8.183 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.341 -6.128 -9.431 1.00 55.23 H new ATOM 152 N ALA A 9 -8.682 -6.165 -4.800 1.00 65.43 N ATOM 153 CA ALA A 9 -8.793 -7.256 -3.840 1.00 41.13 C ATOM 154 C ALA A 9 -10.232 -7.752 -3.737 1.00 25.11 C ATOM 155 O ALA A 9 -10.479 -8.896 -3.357 1.00 71.55 O ATOM 156 CB ALA A 9 -8.287 -6.813 -2.476 1.00 42.33 C ATOM 0 H ALA A 9 -8.284 -5.307 -4.418 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.176 -8.082 -4.193 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.376 -7.638 -1.769 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.242 -6.514 -2.555 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.880 -5.969 -2.125 1.00 42.33 H new ATOM 162 N GLY A 10 -11.179 -6.883 -4.079 1.00 61.41 N ATOM 163 CA GLY A 10 -12.581 -7.251 -4.017 1.00 25.11 C ATOM 164 C GLY A 10 -13.057 -7.936 -5.283 1.00 3.31 C ATOM 165 O GLY A 10 -13.944 -8.789 -5.240 1.00 52.42 O ATOM 0 H GLY A 10 -11.000 -5.931 -4.398 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.742 -7.913 -3.166 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.181 -6.358 -3.843 1.00 25.11 H new ATOM 169 N TYR A 11 -12.468 -7.561 -6.413 1.00 42.22 N ATOM 170 CA TYR A 11 -12.841 -8.143 -7.698 1.00 72.35 C ATOM 171 C TYR A 11 -12.692 -9.661 -7.672 1.00 14.31 C ATOM 172 O TYR A 11 -13.598 -10.391 -8.073 1.00 43.11 O ATOM 173 CB TYR A 11 -11.980 -7.553 -8.817 1.00 61.03 C ATOM 174 CG TYR A 11 -12.235 -8.178 -10.169 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.528 -8.442 -10.603 1.00 33.13 C ATOM 176 CD2 TYR A 11 -11.181 -8.503 -11.015 1.00 43.03 C ATOM 177 CE1 TYR A 11 -13.766 -9.013 -11.838 1.00 14.35 C ATOM 178 CE2 TYR A 11 -11.409 -9.074 -12.253 1.00 4.31 C ATOM 179 CZ TYR A 11 -12.704 -9.327 -12.659 1.00 64.34 C ATOM 180 OH TYR A 11 -12.936 -9.895 -13.891 1.00 61.13 O ATOM 0 H TYR A 11 -11.731 -6.858 -6.466 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.887 -7.902 -7.888 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.166 -6.481 -8.881 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -10.928 -7.679 -8.560 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.362 -8.196 -9.963 1.00 33.13 H new ATOM 0 HD2 TYR A 11 -10.167 -8.306 -10.700 1.00 43.03 H new ATOM 0 HE1 TYR A 11 -14.778 -9.212 -12.158 1.00 14.35 H new ATOM 0 HE2 TYR A 11 -10.579 -9.321 -12.899 1.00 4.31 H new ATOM 0 HH TYR A 11 -12.082 -10.053 -14.344 1.00 61.13 H new ATOM 190 N ASP A 12 -11.543 -10.127 -7.196 1.00 65.02 N ATOM 191 CA ASP A 12 -11.275 -11.559 -7.116 1.00 75.54 C ATOM 192 C ASP A 12 -12.355 -12.270 -6.308 1.00 41.32 C ATOM 193 O ASP A 12 -12.637 -13.448 -6.531 1.00 63.40 O ATOM 194 CB ASP A 12 -9.903 -11.807 -6.486 1.00 50.20 C ATOM 195 CG ASP A 12 -9.347 -13.175 -6.831 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.573 -13.639 -7.968 1.00 0.04 O ATOM 197 OD2 ASP A 12 -8.685 -13.782 -5.962 1.00 71.04 O1- ATOM 0 H ASP A 12 -10.783 -9.536 -6.860 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.280 -11.962 -8.129 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.207 -11.039 -6.824 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -9.981 -11.712 -5.403 1.00 50.20 H new ATOM 202 N ILE A 13 -12.956 -11.548 -5.369 1.00 22.04 N ATOM 203 CA ILE A 13 -14.006 -12.111 -4.528 1.00 12.43 C ATOM 204 C ILE A 13 -15.363 -12.035 -5.219 1.00 51.45 C ATOM 205 O ILE A 13 -16.199 -12.924 -5.065 1.00 22.14 O ATOM 206 CB ILE A 13 -14.091 -11.384 -3.172 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.706 -11.296 -2.529 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.066 -12.098 -2.249 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.078 -12.646 -2.260 1.00 32.12 C ATOM 0 H ILE A 13 -12.734 -10.572 -5.171 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.747 -13.156 -4.355 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.457 -10.371 -3.341 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -12.048 -10.721 -3.181 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.784 -10.747 -1.591 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.115 -11.573 -1.295 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.055 -12.113 -2.706 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.727 -13.121 -2.083 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.098 -12.507 -1.804 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.716 -13.216 -1.584 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.968 -13.189 -3.198 1.00 32.12 H new ATOM 221 N ALA A 14 -15.574 -10.967 -5.981 1.00 52.22 N ATOM 222 CA ALA A 14 -16.828 -10.777 -6.699 1.00 55.53 C ATOM 223 C ALA A 14 -16.960 -11.773 -7.847 1.00 42.14 C ATOM 224 O ALA A 14 -18.067 -12.101 -8.273 1.00 70.44 O ATOM 225 CB ALA A 14 -16.927 -9.352 -7.220 1.00 43.50 C ATOM 0 H ALA A 14 -14.893 -10.220 -6.117 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.647 -10.955 -6.002 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.869 -9.224 -7.754 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.887 -8.655 -6.383 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.096 -9.154 -7.897 1.00 43.50 H new ATOM 231 N SER A 15 -15.823 -12.248 -8.345 1.00 12.33 N ATOM 232 CA SER A 15 -15.811 -13.203 -9.447 1.00 20.03 C ATOM 233 C SER A 15 -16.716 -14.394 -9.144 1.00 21.21 C ATOM 234 O SER A 15 -17.495 -14.829 -9.993 1.00 23.43 O ATOM 235 CB SER A 15 -14.385 -13.687 -9.716 1.00 21.01 C ATOM 236 OG SER A 15 -14.372 -14.720 -10.685 1.00 30.13 O ATOM 0 H SER A 15 -14.898 -11.987 -8.003 1.00 12.33 H new ATOM 0 HA SER A 15 -16.189 -12.698 -10.336 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.773 -12.853 -10.061 1.00 21.01 H new ATOM 0 HB3 SER A 15 -13.939 -14.048 -8.789 1.00 21.01 H new ATOM 0 HG SER A 15 -13.449 -15.011 -10.840 1.00 30.13 H new