USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 10 LYS NZ :NH3+ 162:sc= -0.949 (180deg=-1.91!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -2.03! K(o=-2!,f=-0.63) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 8 9.791 3.419 -9.843 1.00 72.33 N ATOM 108 CA PHE A 8 10.500 3.850 -11.036 1.00 11.42 C ATOM 109 C PHE A 8 11.106 2.656 -11.776 1.00 1.32 C ATOM 110 O PHE A 8 12.173 2.770 -12.377 1.00 3.45 O ATOM 111 CB PHE A 8 11.628 4.776 -10.575 1.00 72.21 C ATOM 112 CG PHE A 8 12.197 4.426 -9.199 1.00 31.43 C ATOM 113 CD1 PHE A 8 12.674 3.175 -8.958 1.00 75.21 C ATOM 114 CD2 PHE A 8 12.226 5.365 -8.216 1.00 3.31 C ATOM 115 CE1 PHE A 8 13.202 2.850 -7.681 1.00 31.23 C ATOM 116 CE2 PHE A 8 12.755 5.040 -6.939 1.00 14.34 C ATOM 117 CZ PHE A 8 13.231 3.789 -6.698 1.00 2.51 C ATOM 0 HA PHE A 8 9.813 4.353 -11.716 1.00 11.42 H new ATOM 0 HB2 PHE A 8 12.433 4.744 -11.309 1.00 72.21 H new ATOM 0 HB3 PHE A 8 11.257 5.801 -10.554 1.00 72.21 H new ATOM 0 HD1 PHE A 8 12.651 2.429 -9.738 1.00 75.21 H new ATOM 0 HD2 PHE A 8 11.847 6.358 -8.407 1.00 3.31 H new ATOM 0 HE1 PHE A 8 13.581 1.857 -7.490 1.00 31.23 H new ATOM 0 HE2 PHE A 8 12.779 5.786 -6.159 1.00 14.34 H new ATOM 0 HZ PHE A 8 13.632 3.541 -5.726 1.00 2.51 H new ATOM 127 N GLY A 9 10.399 1.538 -11.708 1.00 20.11 N ATOM 128 CA GLY A 9 10.854 0.324 -12.364 1.00 20.21 C ATOM 129 C GLY A 9 9.669 -0.525 -12.830 1.00 42.41 C ATOM 130 O GLY A 9 9.598 -0.911 -13.996 1.00 3.03 O ATOM 0 H GLY A 9 9.514 1.447 -11.209 1.00 20.11 H new ATOM 0 HA2 GLY A 9 11.480 0.581 -13.218 1.00 20.21 H new ATOM 0 HA3 GLY A 9 11.473 -0.254 -11.678 1.00 20.21 H new ATOM 134 N LYS A 10 8.768 -0.790 -11.896 1.00 2.35 N ATOM 135 CA LYS A 10 7.590 -1.585 -12.196 1.00 20.30 C ATOM 136 C LYS A 10 6.705 -0.825 -13.186 1.00 2.33 C ATOM 137 O LYS A 10 6.364 -1.346 -14.246 1.00 51.03 O ATOM 138 CB LYS A 10 6.869 -1.983 -10.906 1.00 61.15 C ATOM 139 CG LYS A 10 7.864 -2.184 -9.762 1.00 1.24 C ATOM 140 CD LYS A 10 7.759 -1.050 -8.739 1.00 64.23 C ATOM 141 CE LYS A 10 6.315 -0.869 -8.268 1.00 23.04 C ATOM 142 NZ LYS A 10 5.624 -2.176 -8.201 1.00 51.00 N ATOM 0 H LYS A 10 8.830 -0.468 -10.930 1.00 2.35 H new ATOM 0 HA LYS A 10 7.875 -2.521 -12.676 1.00 20.30 H new ATOM 0 HB2 LYS A 10 6.149 -1.211 -10.635 1.00 61.15 H new ATOM 0 HB3 LYS A 10 6.306 -2.902 -11.069 1.00 61.15 H new ATOM 0 HG2 LYS A 10 7.673 -3.139 -9.273 1.00 1.24 H new ATOM 0 HG3 LYS A 10 8.878 -2.227 -10.160 1.00 1.24 H new ATOM 0 HD2 LYS A 10 8.400 -1.266 -7.884 1.00 64.23 H new ATOM 0 HD3 LYS A 10 8.120 -0.122 -9.181 1.00 64.23 H new ATOM 0 HE2 LYS A 10 6.303 -0.394 -7.287 1.00 23.04 H new ATOM 0 HE3 LYS A 10 5.784 -0.205 -8.950 1.00 23.04 H new ATOM 0 HZ1 LYS A 10 4.775 -2.090 -7.607 1.00 51.00 H new ATOM 0 HZ2 LYS A 10 5.348 -2.472 -9.159 1.00 51.00 H new ATOM 0 HZ3 LYS A 10 6.263 -2.886 -7.790 1.00 51.00 H new ATOM 155 N SER A 11 6.359 0.396 -12.804 1.00 20.22 N ATOM 156 CA SER A 11 5.520 1.233 -13.644 1.00 45.45 C ATOM 157 C SER A 11 6.128 1.344 -15.044 1.00 52.24 C ATOM 158 O SER A 11 5.403 1.442 -16.033 1.00 61.25 O ATOM 159 CB SER A 11 5.341 2.624 -13.032 1.00 62.11 C ATOM 160 OG SER A 11 4.794 3.552 -13.965 1.00 62.33 O ATOM 0 H SER A 11 6.645 0.825 -11.924 1.00 20.22 H new ATOM 0 HA SER A 11 4.537 0.768 -13.717 1.00 45.45 H new ATOM 0 HB2 SER A 11 4.687 2.556 -12.163 1.00 62.11 H new ATOM 0 HB3 SER A 11 6.304 2.991 -12.678 1.00 62.11 H new ATOM 0 HG SER A 11 4.694 4.427 -13.535 1.00 62.33 H new ATOM 166 N VAL A 12 7.452 1.325 -15.083 1.00 40.52 N ATOM 167 CA VAL A 12 8.165 1.423 -16.346 1.00 22.45 C ATOM 168 C VAL A 12 7.819 0.213 -17.216 1.00 63.01 C ATOM 169 O VAL A 12 7.750 0.323 -18.439 1.00 45.33 O ATOM 170 CB VAL A 12 9.667 1.565 -16.089 1.00 32.44 C ATOM 171 CG1 VAL A 12 10.478 1.060 -17.284 1.00 54.31 C ATOM 172 CG2 VAL A 12 10.031 3.012 -15.750 1.00 73.43 C ATOM 0 H VAL A 12 8.050 1.243 -14.261 1.00 40.52 H new ATOM 0 HA VAL A 12 7.856 2.315 -16.891 1.00 22.45 H new ATOM 0 HB VAL A 12 9.920 0.946 -15.228 1.00 32.44 H new ATOM 0 HG11 VAL A 12 11.542 1.172 -17.075 1.00 54.31 H new ATOM 0 HG12 VAL A 12 10.252 0.008 -17.459 1.00 54.31 H new ATOM 0 HG13 VAL A 12 10.219 1.639 -18.170 1.00 54.31 H new ATOM 0 HG21 VAL A 12 11.104 3.085 -15.572 1.00 73.43 H new ATOM 0 HG22 VAL A 12 9.756 3.661 -16.582 1.00 73.43 H new ATOM 0 HG23 VAL A 12 9.493 3.322 -14.854 1.00 73.43 H new ATOM 182 N ARG A 13 7.611 -0.914 -16.551 1.00 71.04 N ATOM 183 CA ARG A 13 7.274 -2.143 -17.249 1.00 71.23 C ATOM 184 C ARG A 13 5.880 -2.036 -17.870 1.00 14.10 C ATOM 185 O ARG A 13 5.628 -2.588 -18.940 1.00 24.31 O ATOM 186 CB ARG A 13 7.312 -3.343 -16.301 1.00 35.12 C ATOM 187 CG ARG A 13 8.652 -3.420 -15.567 1.00 12.23 C ATOM 188 CD ARG A 13 9.808 -3.039 -16.494 1.00 74.32 C ATOM 189 NE ARG A 13 9.755 -3.853 -17.729 1.00 74.31 N ATOM 190 CZ ARG A 13 10.016 -5.177 -17.775 1.00 2.11 C ATOM 191 NH1 ARG A 13 10.352 -5.848 -16.653 1.00 30.22 N ATOM 192 NH2 ARG A 13 9.939 -5.805 -18.933 1.00 51.24 N ATOM 0 H ARG A 13 7.669 -1.002 -15.536 1.00 71.04 H new ATOM 0 HA ARG A 13 8.015 -2.292 -18.035 1.00 71.23 H new ATOM 0 HB2 ARG A 13 6.501 -3.265 -15.577 1.00 35.12 H new ATOM 0 HB3 ARG A 13 7.149 -4.262 -16.865 1.00 35.12 H new ATOM 0 HG2 ARG A 13 8.637 -2.753 -14.705 1.00 12.23 H new ATOM 0 HG3 ARG A 13 8.804 -4.430 -15.186 1.00 12.23 H new ATOM 0 HD2 ARG A 13 9.751 -1.980 -16.744 1.00 74.32 H new ATOM 0 HD3 ARG A 13 10.759 -3.196 -15.986 1.00 74.32 H new ATOM 0 HE ARG A 13 9.506 -3.384 -18.600 1.00 74.31 H new ATOM 0 HH11 ARG A 13 10.410 -5.355 -15.762 1.00 30.22 H new ATOM 0 HH12 ARG A 13 10.548 -6.848 -16.696 1.00 30.22 H new ATOM 0 HH21 ARG A 13 9.685 -5.290 -19.776 1.00 51.24 H new ATOM 0 HH22 ARG A 13 10.133 -6.805 -18.985 1.00 51.24 H new ATOM 205 N HIS A 14 5.009 -1.321 -17.172 1.00 23.42 N ATOM 206 CA HIS A 14 3.647 -1.135 -17.641 1.00 52.21 C ATOM 207 C HIS A 14 3.630 -0.105 -18.773 1.00 23.04 C ATOM 208 O HIS A 14 2.951 -0.295 -19.780 1.00 61.43 O ATOM 209 CB HIS A 14 2.720 -0.758 -16.483 1.00 63.42 C ATOM 210 CG HIS A 14 1.588 0.160 -16.876 1.00 41.44 C ATOM 211 ND1 HIS A 14 0.258 -0.213 -16.797 1.00 52.13 N ATOM 212 CD2 HIS A 14 1.602 1.439 -17.351 1.00 12.12 C ATOM 213 CE1 HIS A 14 -0.487 0.803 -17.209 1.00 62.41 C ATOM 214 NE2 HIS A 14 0.348 1.825 -17.552 1.00 40.32 N ATOM 0 H HIS A 14 5.221 -0.864 -16.285 1.00 23.42 H new ATOM 0 HA HIS A 14 3.266 -2.073 -18.044 1.00 52.21 H new ATOM 0 HB2 HIS A 14 2.303 -1.669 -16.054 1.00 63.42 H new ATOM 0 HB3 HIS A 14 3.309 -0.278 -15.701 1.00 63.42 H new ATOM 0 HD2 HIS A 14 2.484 2.036 -17.533 1.00 12.12 H new ATOM 0 HE1 HIS A 14 -1.566 0.819 -17.263 1.00 62.41 H new ATOM 0 HE2 HIS A 14 0.057 2.737 -17.905 1.00 40.32 H new ATOM 222 N VAL A 15 4.386 0.964 -18.568 1.00 22.41 N ATOM 223 CA VAL A 15 4.467 2.024 -19.558 1.00 61.12 C ATOM 224 C VAL A 15 5.187 1.500 -20.802 1.00 61.14 C ATOM 225 O VAL A 15 4.858 1.886 -21.923 1.00 62.20 O ATOM 226 CB VAL A 15 5.142 3.256 -18.952 1.00 14.13 C ATOM 227 CG1 VAL A 15 6.646 3.249 -19.227 1.00 65.33 C ATOM 228 CG2 VAL A 15 4.496 4.544 -19.467 1.00 71.11 C ATOM 0 H VAL A 15 4.948 1.118 -17.731 1.00 22.41 H new ATOM 0 HA VAL A 15 3.469 2.335 -19.866 1.00 61.12 H new ATOM 0 HB VAL A 15 5.000 3.218 -17.872 1.00 14.13 H new ATOM 0 HG11 VAL A 15 7.101 4.136 -18.785 1.00 65.33 H new ATOM 0 HG12 VAL A 15 7.092 2.356 -18.789 1.00 65.33 H new ATOM 0 HG13 VAL A 15 6.819 3.250 -20.303 1.00 65.33 H new ATOM 0 HG21 VAL A 15 4.994 5.405 -19.021 1.00 71.11 H new ATOM 0 HG22 VAL A 15 4.592 4.591 -20.552 1.00 71.11 H new ATOM 0 HG23 VAL A 15 3.440 4.555 -19.196 1.00 71.11 H new ATOM 238 N VAL A 16 6.156 0.629 -20.563 1.00 61.52 N ATOM 239 CA VAL A 16 6.925 0.048 -21.650 1.00 64.45 C ATOM 240 C VAL A 16 5.970 -0.582 -22.666 1.00 32.21 C ATOM 241 O VAL A 16 6.152 -0.430 -23.873 1.00 3.12 O ATOM 242 CB VAL A 16 7.948 -0.946 -21.095 1.00 72.24 C ATOM 243 CG1 VAL A 16 8.342 -1.976 -22.156 1.00 24.34 C ATOM 244 CG2 VAL A 16 9.179 -0.219 -20.552 1.00 24.55 C ATOM 0 H VAL A 16 6.426 0.311 -19.632 1.00 61.52 H new ATOM 0 HA VAL A 16 7.491 0.820 -22.172 1.00 64.45 H new ATOM 0 HB VAL A 16 7.482 -1.480 -20.267 1.00 72.24 H new ATOM 0 HG11 VAL A 16 9.070 -2.670 -21.736 1.00 24.34 H new ATOM 0 HG12 VAL A 16 7.457 -2.527 -22.475 1.00 24.34 H new ATOM 0 HG13 VAL A 16 8.780 -1.466 -23.014 1.00 24.34 H new ATOM 0 HG21 VAL A 16 9.890 -0.948 -20.164 1.00 24.55 H new ATOM 0 HG22 VAL A 16 9.647 0.353 -21.353 1.00 24.55 H new ATOM 0 HG23 VAL A 16 8.879 0.457 -19.751 1.00 24.55 H new ATOM 254 N ASP A 17 4.972 -1.276 -22.140 1.00 35.34 N ATOM 255 CA ASP A 17 3.987 -1.930 -22.985 1.00 51.21 C ATOM 256 C ASP A 17 3.076 -0.872 -23.611 1.00 13.23 C ATOM 257 O ASP A 17 2.498 -1.095 -24.673 1.00 73.12 O ATOM 258 CB ASP A 17 3.112 -2.887 -22.173 1.00 41.21 C ATOM 259 CG ASP A 17 2.761 -4.198 -22.879 1.00 33.12 C ATOM 260 OD1 ASP A 17 3.166 -4.434 -24.026 1.00 65.45 O ATOM 261 OD2 ASP A 17 2.028 -5.008 -22.192 1.00 11.51 O ATOM 0 H ASP A 17 4.824 -1.400 -21.138 1.00 35.34 H new ATOM 0 HA ASP A 17 4.521 -2.492 -23.751 1.00 51.21 H new ATOM 0 HB2 ASP A 17 3.624 -3.120 -21.240 1.00 41.21 H new ATOM 0 HB3 ASP A 17 2.187 -2.375 -21.910 1.00 41.21 H new ATOM 267 N ALA A 18 2.976 0.257 -22.925 1.00 12.41 N ATOM 268 CA ALA A 18 2.145 1.350 -23.400 1.00 13.50 C ATOM 269 C ALA A 18 2.696 1.863 -24.732 1.00 72.32 C ATOM 270 O ALA A 18 1.958 2.429 -25.537 1.00 12.44 O ATOM 271 CB ALA A 18 2.084 2.446 -22.334 1.00 40.41 C ATOM 0 H ALA A 18 3.457 0.438 -22.044 1.00 12.41 H new ATOM 0 HA ALA A 18 1.125 1.008 -23.575 1.00 13.50 H new ATOM 0 HB1 ALA A 18 1.461 3.266 -22.690 1.00 40.41 H new ATOM 0 HB2 ALA A 18 1.658 2.038 -21.417 1.00 40.41 H new ATOM 0 HB3 ALA A 18 3.090 2.815 -22.134 1.00 40.41 H new ATOM 277 N ILE A 19 3.988 1.645 -24.924 1.00 65.22 N ATOM 278 CA ILE A 19 4.647 2.077 -26.145 1.00 41.31 C ATOM 279 C ILE A 19 4.010 1.369 -27.342 1.00 33.41 C ATOM 280 O ILE A 19 3.969 1.916 -28.442 1.00 53.25 O ATOM 281 CB ILE A 19 6.159 1.869 -26.041 1.00 23.02 C ATOM 282 CG1 ILE A 19 6.707 2.466 -24.743 1.00 12.02 C ATOM 283 CG2 ILE A 19 6.875 2.424 -27.274 1.00 24.21 C ATOM 284 CD1 ILE A 19 6.051 3.815 -24.440 1.00 75.40 C ATOM 0 H ILE A 19 4.597 1.175 -24.254 1.00 65.22 H new ATOM 0 HA ILE A 19 4.506 3.147 -26.295 1.00 41.31 H new ATOM 0 HB ILE A 19 6.355 0.797 -26.010 1.00 23.02 H new ATOM 0 HG12 ILE A 19 6.528 1.777 -23.918 1.00 12.02 H new ATOM 0 HG13 ILE A 19 7.787 2.593 -24.824 1.00 12.02 H new ATOM 0 HG21 ILE A 19 7.948 2.263 -27.174 1.00 24.21 H new ATOM 0 HG22 ILE A 19 6.513 1.913 -28.166 1.00 24.21 H new ATOM 0 HG23 ILE A 19 6.675 3.492 -27.361 1.00 24.21 H new ATOM 0 HD11 ILE A 19 6.458 4.217 -23.512 1.00 75.40 H new ATOM 0 HD12 ILE A 19 6.252 4.509 -25.256 1.00 75.40 H new ATOM 0 HD13 ILE A 19 4.974 3.681 -24.335 1.00 75.40 H new ATOM 296 N GLY A 20 3.528 0.161 -27.086 1.00 42.01 N ATOM 297 CA GLY A 20 2.895 -0.628 -28.129 1.00 32.44 C ATOM 298 C GLY A 20 1.380 -0.691 -27.925 1.00 54.31 C ATOM 299 O GLY A 20 0.636 -0.983 -28.860 1.00 34.42 O ATOM 0 H GLY A 20 3.563 -0.290 -26.172 1.00 42.01 H new ATOM 0 HA2 GLY A 20 3.117 -0.194 -29.104 1.00 32.44 H new ATOM 0 HA3 GLY A 20 3.308 -1.637 -28.128 1.00 32.44 H new ATOM 303 N SER A 21 0.968 -0.411 -26.697 1.00 54.24 N ATOM 304 CA SER A 21 -0.445 -0.431 -26.359 1.00 74.42 C ATOM 305 C SER A 21 -1.089 0.909 -26.720 1.00 75.44 C ATOM 306 O SER A 21 -2.312 1.008 -26.815 1.00 2.51 O ATOM 307 CB SER A 21 -0.652 -0.736 -24.874 1.00 61.52 C ATOM 308 OG SER A 21 -1.758 -1.608 -24.657 1.00 54.21 O ATOM 0 H SER A 21 1.588 -0.169 -25.924 1.00 54.24 H new ATOM 0 HA SER A 21 -0.923 -1.223 -26.935 1.00 74.42 H new ATOM 0 HB2 SER A 21 0.252 -1.189 -24.468 1.00 61.52 H new ATOM 0 HB3 SER A 21 -0.813 0.196 -24.332 1.00 61.52 H new ATOM 0 HG SER A 21 -1.856 -1.780 -23.697 1.00 54.21 H new ATOM 314 N VAL A 22 -0.238 1.905 -26.912 1.00 40.34 N ATOM 315 CA VAL A 22 -0.709 3.235 -27.261 1.00 43.11 C ATOM 316 C VAL A 22 -1.535 3.158 -28.546 1.00 51.14 C ATOM 317 O VAL A 22 -2.527 3.870 -28.695 1.00 1.35 O ATOM 318 CB VAL A 22 0.476 4.198 -27.369 1.00 35.15 C ATOM 319 CG1 VAL A 22 1.633 3.560 -28.140 1.00 34.01 C ATOM 320 CG2 VAL A 22 0.051 5.520 -28.011 1.00 73.22 C ATOM 0 H VAL A 22 0.775 1.818 -26.833 1.00 40.34 H new ATOM 0 HA VAL A 22 -1.360 3.627 -26.479 1.00 43.11 H new ATOM 0 HB VAL A 22 0.826 4.413 -26.359 1.00 35.15 H new ATOM 0 HG11 VAL A 22 2.462 4.265 -28.202 1.00 34.01 H new ATOM 0 HG12 VAL A 22 1.962 2.659 -27.623 1.00 34.01 H new ATOM 0 HG13 VAL A 22 1.301 3.301 -29.145 1.00 34.01 H new ATOM 0 HG21 VAL A 22 0.911 6.186 -28.076 1.00 73.22 H new ATOM 0 HG22 VAL A 22 -0.337 5.330 -29.012 1.00 73.22 H new ATOM 0 HG23 VAL A 22 -0.724 5.987 -27.403 1.00 73.22 H new ATOM 330 N ALA A 23 -1.096 2.287 -29.443 1.00 41.21 N ATOM 331 CA ALA A 23 -1.783 2.108 -30.711 1.00 64.10 C ATOM 332 C ALA A 23 -3.109 1.384 -30.470 1.00 3.01 C ATOM 333 O ALA A 23 -3.988 1.390 -31.330 1.00 34.34 O ATOM 334 CB ALA A 23 -0.873 1.351 -31.682 1.00 14.44 C ATOM 0 H ALA A 23 -0.273 1.698 -29.317 1.00 41.21 H new ATOM 0 HA ALA A 23 -2.012 3.073 -31.163 1.00 64.10 H new ATOM 0 HB1 ALA A 23 -1.388 1.216 -32.633 1.00 14.44 H new ATOM 0 HB2 ALA A 23 0.042 1.921 -31.842 1.00 14.44 H new ATOM 0 HB3 ALA A 23 -0.625 0.376 -31.263 1.00 14.44 H new