USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N THR A 12 -6.873 1.751 13.539 1.00 0.00 N ATOM 59 CA THR A 12 -6.056 1.266 14.663 1.00 0.00 C ATOM 60 C THR A 12 -6.778 1.384 16.007 1.00 0.00 C ATOM 61 O THR A 12 -7.682 2.207 16.198 1.00 0.00 O ATOM 62 CB THR A 12 -4.696 1.990 14.762 1.00 0.00 C ATOM 63 OG1 THR A 12 -4.860 3.332 15.173 1.00 0.00 O ATOM 64 CG2 THR A 12 -3.912 1.977 13.446 1.00 0.00 C ATOM 0 HA THR A 12 -5.880 0.212 14.448 1.00 0.00 H new ATOM 0 HB THR A 12 -4.125 1.434 15.506 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.983 3.766 15.229 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.966 2.501 13.581 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.717 0.947 13.149 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.495 2.474 12.670 1.00 0.00 H new ATOM 72 N ALA A 13 -6.359 0.562 16.971 1.00 0.00 N ATOM 73 CA ALA A 13 -6.897 0.595 18.326 1.00 0.00 C ATOM 74 C ALA A 13 -6.576 1.915 19.054 1.00 0.00 C ATOM 75 O ALA A 13 -7.384 2.364 19.864 1.00 0.00 O ATOM 76 CB ALA A 13 -6.376 -0.630 19.079 1.00 0.00 C ATOM 0 H ALA A 13 -5.637 -0.144 16.831 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.985 0.556 18.284 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.767 -0.625 20.096 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.702 -1.536 18.569 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.287 -0.603 19.109 1.00 0.00 H new ATOM 82 N LYS A 14 -5.453 2.580 18.731 1.00 0.00 N ATOM 83 CA LYS A 14 -5.090 3.907 19.264 1.00 0.00 C ATOM 84 C LYS A 14 -6.132 4.977 18.931 1.00 0.00 C ATOM 85 O LYS A 14 -6.622 5.660 19.829 1.00 0.00 O ATOM 86 CB LYS A 14 -3.697 4.350 18.775 1.00 0.00 C ATOM 87 CG LYS A 14 -2.570 3.482 19.353 1.00 0.00 C ATOM 88 CD LYS A 14 -1.196 4.155 19.213 1.00 0.00 C ATOM 89 CE LYS A 14 -0.147 3.378 20.024 1.00 0.00 C ATOM 90 NZ LYS A 14 0.729 4.275 20.823 1.00 0.00 N ATOM 0 H LYS A 14 -4.761 2.206 18.082 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.062 3.801 20.349 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.665 4.304 17.686 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.531 5.390 19.055 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.770 3.282 20.406 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.556 2.519 18.842 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.904 4.190 18.163 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.249 5.186 19.564 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.652 2.679 20.691 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.467 2.785 19.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.419 3.705 21.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.232 4.926 20.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.149 4.823 21.490 1.00 0.00 H new ATOM 104 N SER A 15 -6.487 5.127 17.654 1.00 0.00 N ATOM 105 CA SER A 15 -7.417 6.180 17.208 1.00 0.00 C ATOM 106 C SER A 15 -8.875 5.915 17.599 1.00 0.00 C ATOM 107 O SER A 15 -9.602 6.858 17.924 1.00 0.00 O ATOM 108 CB SER A 15 -7.300 6.393 15.702 1.00 0.00 C ATOM 109 OG SER A 15 -6.007 6.904 15.411 1.00 0.00 O ATOM 0 H SER A 15 -6.144 4.530 16.901 1.00 0.00 H new ATOM 0 HA SER A 15 -7.121 7.090 17.731 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.462 5.453 15.174 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.066 7.088 15.358 1.00 0.00 H new ATOM 0 HG SER A 15 -5.920 7.043 14.445 1.00 0.00 H new ATOM 115 N ARG A 16 -9.305 4.646 17.667 1.00 0.00 N ATOM 116 CA ARG A 16 -10.581 4.271 18.308 1.00 0.00 C ATOM 117 C ARG A 16 -10.578 4.547 19.808 1.00 0.00 C ATOM 118 O ARG A 16 -11.549 5.102 20.318 1.00 0.00 O ATOM 119 CB ARG A 16 -10.914 2.799 18.046 1.00 0.00 C ATOM 120 CG ARG A 16 -11.727 2.651 16.751 1.00 0.00 C ATOM 121 CD ARG A 16 -12.007 1.177 16.463 1.00 0.00 C ATOM 122 NE ARG A 16 -10.753 0.484 16.139 1.00 0.00 N ATOM 123 CZ ARG A 16 -10.418 -0.762 16.389 1.00 0.00 C ATOM 124 NH1 ARG A 16 -11.213 -1.620 16.957 1.00 0.00 N ATOM 125 NH2 ARG A 16 -9.243 -1.159 16.032 1.00 0.00 N ATOM 0 H ARG A 16 -8.786 3.856 17.284 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.352 4.896 17.858 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.994 2.220 17.972 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.479 2.393 18.885 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -12.667 3.196 16.840 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -11.180 3.093 15.918 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -12.477 0.711 17.329 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.708 1.086 15.633 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.050 1.043 15.657 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -12.153 -1.338 17.234 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.896 -2.575 17.125 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.604 -0.512 15.570 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.953 -2.120 16.212 1.00 0.00 H new ATOM 139 N TYR A 17 -9.498 4.213 20.516 1.00 0.00 N ATOM 140 CA TYR A 17 -9.368 4.538 21.937 1.00 0.00 C ATOM 141 C TYR A 17 -9.412 6.051 22.182 1.00 0.00 C ATOM 142 O TYR A 17 -10.087 6.493 23.104 1.00 0.00 O ATOM 143 CB TYR A 17 -8.106 3.914 22.540 1.00 0.00 C ATOM 144 CG TYR A 17 -8.106 3.987 24.052 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.987 3.157 24.769 1.00 0.00 C ATOM 146 CD2 TYR A 17 -7.267 4.891 24.737 1.00 0.00 C ATOM 147 CE1 TYR A 17 -9.060 3.253 26.168 1.00 0.00 C ATOM 148 CE2 TYR A 17 -7.317 4.967 26.143 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.237 4.164 26.858 1.00 0.00 C ATOM 150 OH TYR A 17 -8.355 4.256 28.207 1.00 0.00 O ATOM 0 H TYR A 17 -8.697 3.715 20.126 1.00 0.00 H new ATOM 0 HA TYR A 17 -10.228 4.103 22.445 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.031 2.873 22.227 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.226 4.428 22.152 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -9.607 2.446 24.243 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.588 5.524 24.185 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.749 2.627 26.716 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.655 5.636 26.673 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.723 4.924 28.546 1.00 0.00 H new ATOM 160 N LYS A 18 -8.791 6.865 21.319 1.00 0.00 N ATOM 161 CA LYS A 18 -8.896 8.334 21.335 1.00 0.00 C ATOM 162 C LYS A 18 -10.341 8.830 21.174 1.00 0.00 C ATOM 163 O LYS A 18 -10.772 9.712 21.916 1.00 0.00 O ATOM 164 CB LYS A 18 -7.970 8.906 20.253 1.00 0.00 C ATOM 165 CG LYS A 18 -7.762 10.417 20.400 1.00 0.00 C ATOM 166 CD LYS A 18 -6.849 10.911 19.274 1.00 0.00 C ATOM 167 CE LYS A 18 -6.509 12.388 19.471 1.00 0.00 C ATOM 168 NZ LYS A 18 -5.491 12.826 18.485 1.00 0.00 N ATOM 0 H LYS A 18 -8.188 6.516 20.574 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.579 8.694 22.314 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.004 8.403 20.302 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.390 8.694 19.270 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.721 10.934 20.360 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.318 10.643 21.370 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.933 10.320 19.255 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.340 10.770 18.311 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.410 12.992 19.364 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.136 12.549 20.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.273 13.832 18.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.625 12.262 18.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.860 12.691 17.522 1.00 0.00 H new ATOM 182 N ALA A 19 -11.121 8.238 20.265 1.00 0.00 N ATOM 183 CA ALA A 19 -12.561 8.500 20.166 1.00 0.00 C ATOM 184 C ALA A 19 -13.304 8.111 21.464 1.00 0.00 C ATOM 185 O ALA A 19 -14.127 8.879 21.963 1.00 0.00 O ATOM 186 CB ALA A 19 -13.132 7.782 18.936 1.00 0.00 C ATOM 0 H ALA A 19 -10.775 7.567 19.580 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.715 9.572 20.040 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.202 7.978 18.864 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.635 8.148 18.038 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.965 6.709 19.031 1.00 0.00 H new ATOM 192 N ARG A 20 -12.981 6.951 22.056 1.00 0.00 N ATOM 193 CA ARG A 20 -13.521 6.485 23.347 1.00 0.00 C ATOM 194 C ARG A 20 -13.158 7.415 24.518 1.00 0.00 C ATOM 195 O ARG A 20 -14.011 7.682 25.361 1.00 0.00 O ATOM 196 CB ARG A 20 -13.067 5.034 23.610 1.00 0.00 C ATOM 197 CG ARG A 20 -14.056 4.293 24.526 1.00 0.00 C ATOM 198 CD ARG A 20 -13.475 2.986 25.083 1.00 0.00 C ATOM 199 NE ARG A 20 -13.378 1.908 24.074 1.00 0.00 N ATOM 200 CZ ARG A 20 -12.665 0.796 24.175 1.00 0.00 C ATOM 201 NH1 ARG A 20 -11.820 0.605 25.148 1.00 0.00 N ATOM 202 NH2 ARG A 20 -12.794 -0.160 23.300 1.00 0.00 N ATOM 0 H ARG A 20 -12.321 6.293 21.642 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.609 6.509 23.279 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.978 4.502 22.663 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.078 5.038 24.068 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.337 4.944 25.354 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.967 4.074 23.970 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.483 3.183 25.490 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.097 2.644 25.910 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.914 2.034 23.215 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.692 1.323 25.861 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.286 -0.263 25.197 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.450 -0.057 22.526 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.239 -1.011 23.389 1.00 0.00 H new ATOM 216 N ARG A 21 -11.934 7.961 24.555 1.00 0.00 N ATOM 217 CA ARG A 21 -11.484 9.022 25.481 1.00 0.00 C ATOM 218 C ARG A 21 -12.331 10.287 25.306 1.00 0.00 C ATOM 219 O ARG A 21 -12.866 10.781 26.292 1.00 0.00 O ATOM 220 CB ARG A 21 -9.981 9.332 25.303 1.00 0.00 C ATOM 221 CG ARG A 21 -9.010 8.223 25.760 1.00 0.00 C ATOM 222 CD ARG A 21 -8.832 8.091 27.281 1.00 0.00 C ATOM 223 NE ARG A 21 -8.180 9.267 27.894 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.462 9.291 29.006 1.00 0.00 C ATOM 225 NH1 ARG A 21 -7.072 8.229 29.650 1.00 0.00 N ATOM 226 NH2 ARG A 21 -7.087 10.410 29.546 1.00 0.00 N ATOM 0 H ARG A 21 -11.196 7.666 23.915 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.622 8.655 26.498 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.794 9.541 24.250 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.749 10.243 25.855 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.364 7.269 25.368 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.034 8.410 25.312 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.808 7.942 27.743 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.239 7.202 27.495 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.296 10.156 27.408 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.319 7.302 29.302 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.520 8.324 30.502 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.345 11.297 29.113 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.534 10.403 30.403 1.00 0.00 H new ATOM 240 N ALA A 22 -12.533 10.773 24.079 1.00 0.00 N ATOM 241 CA ALA A 22 -13.434 11.897 23.789 1.00 0.00 C ATOM 242 C ALA A 22 -14.897 11.650 24.231 1.00 0.00 C ATOM 243 O ALA A 22 -15.539 12.559 24.761 1.00 0.00 O ATOM 244 CB ALA A 22 -13.322 12.265 22.305 1.00 0.00 C ATOM 0 H ALA A 22 -12.073 10.396 23.250 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.113 12.747 24.391 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -13.989 13.099 22.086 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.295 12.552 22.078 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.602 11.406 21.695 1.00 0.00 H new