USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0273) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot -90:sc= -0.8 USER MOD ----------------------------------------------------------------- ATOM 82 N ARG A 5 5.199 -6.879 -5.071 1.00 43.22 N ATOM 83 CA ARG A 5 4.456 -7.169 -6.291 1.00 61.44 C ATOM 84 C ARG A 5 5.285 -6.830 -7.527 1.00 30.03 C ATOM 85 O ARG A 5 5.145 -7.463 -8.574 1.00 3.14 O ATOM 86 CB ARG A 5 3.143 -6.384 -6.313 1.00 63.24 C ATOM 87 CG ARG A 5 2.334 -6.586 -7.584 1.00 63.02 C ATOM 88 CD ARG A 5 1.756 -7.990 -7.659 1.00 60.44 C ATOM 89 NE ARG A 5 0.918 -8.300 -6.504 1.00 51.21 N ATOM 90 CZ ARG A 5 -0.299 -7.798 -6.323 1.00 62.14 C ATOM 91 NH1 ARG A 5 -0.817 -6.968 -7.218 1.00 3.20 N ATOM 92 NH2 ARG A 5 -1.000 -8.127 -5.246 1.00 72.22 N ATOM 0 HA ARG A 5 4.234 -8.236 -6.306 1.00 61.44 H new ATOM 0 HB2 ARG A 5 2.538 -6.680 -5.456 1.00 63.24 H new ATOM 0 HB3 ARG A 5 3.362 -5.323 -6.197 1.00 63.24 H new ATOM 0 HG2 ARG A 5 1.525 -5.856 -7.622 1.00 63.02 H new ATOM 0 HG3 ARG A 5 2.967 -6.405 -8.452 1.00 63.02 H new ATOM 0 HD2 ARG A 5 1.168 -8.091 -8.571 1.00 60.44 H new ATOM 0 HD3 ARG A 5 2.569 -8.714 -7.722 1.00 60.44 H new ATOM 0 HE ARG A 5 1.287 -8.937 -5.798 1.00 51.21 H new ATOM 0 HH11 ARG A 5 -0.281 -6.714 -8.048 1.00 3.20 H new ATOM 0 HH12 ARG A 5 -1.751 -6.584 -7.077 1.00 3.20 H new ATOM 0 HH21 ARG A 5 -0.605 -8.766 -4.556 1.00 72.22 H new ATOM 0 HH22 ARG A 5 -1.934 -7.741 -5.108 1.00 72.22 H new ATOM 106 N TYR A 6 6.147 -5.828 -7.397 1.00 51.32 N ATOM 107 CA TYR A 6 6.996 -5.402 -8.503 1.00 61.14 C ATOM 108 C TYR A 6 8.205 -6.322 -8.647 1.00 51.34 C ATOM 109 O TYR A 6 8.764 -6.467 -9.736 1.00 14.05 O ATOM 110 CB TYR A 6 7.461 -3.960 -8.292 1.00 34.22 C ATOM 111 CG TYR A 6 6.325 -2.971 -8.161 1.00 55.04 C ATOM 112 CD1 TYR A 6 5.291 -2.944 -9.090 1.00 31.23 C ATOM 113 CD2 TYR A 6 6.285 -2.063 -7.111 1.00 1.41 C ATOM 114 CE1 TYR A 6 4.251 -2.042 -8.975 1.00 41.22 C ATOM 115 CE2 TYR A 6 5.249 -1.158 -6.988 1.00 14.24 C ATOM 116 CZ TYR A 6 4.234 -1.151 -7.922 1.00 62.12 C ATOM 117 OH TYR A 6 3.201 -0.250 -7.804 1.00 33.33 O ATOM 0 H TYR A 6 6.276 -5.296 -6.537 1.00 51.32 H new ATOM 0 HA TYR A 6 6.409 -5.456 -9.420 1.00 61.14 H new ATOM 0 HB2 TYR A 6 8.077 -3.914 -7.394 1.00 34.22 H new ATOM 0 HB3 TYR A 6 8.094 -3.665 -9.129 1.00 34.22 H new ATOM 0 HD1 TYR A 6 5.301 -3.640 -9.916 1.00 31.23 H new ATOM 0 HD2 TYR A 6 7.078 -2.065 -6.378 1.00 1.41 H new ATOM 0 HE1 TYR A 6 3.456 -2.034 -9.706 1.00 41.22 H new ATOM 0 HE2 TYR A 6 5.234 -0.459 -6.165 1.00 14.24 H new ATOM 0 HH TYR A 6 3.340 0.304 -7.008 1.00 33.33 H new ATOM 127 N LEU A 7 8.603 -6.941 -7.542 1.00 22.40 N ATOM 128 CA LEU A 7 9.746 -7.849 -7.543 1.00 14.32 C ATOM 129 C LEU A 7 9.387 -9.175 -8.204 1.00 73.44 C ATOM 130 O LEU A 7 10.247 -9.852 -8.768 1.00 53.25 O ATOM 131 CB LEU A 7 10.229 -8.093 -6.112 1.00 73.32 C ATOM 132 CG LEU A 7 11.285 -7.121 -5.585 1.00 34.21 C ATOM 133 CD1 LEU A 7 12.541 -7.182 -6.440 1.00 55.33 C ATOM 134 CD2 LEU A 7 10.732 -5.704 -5.545 1.00 1.11 C ATOM 0 H LEU A 7 8.152 -6.832 -6.634 1.00 22.40 H new ATOM 0 HA LEU A 7 10.548 -7.384 -8.116 1.00 14.32 H new ATOM 0 HB2 LEU A 7 9.366 -8.056 -5.447 1.00 73.32 H new ATOM 0 HB3 LEU A 7 10.633 -9.104 -6.054 1.00 73.32 H new ATOM 0 HG LEU A 7 11.548 -7.416 -4.569 1.00 34.21 H new ATOM 0 HD11 LEU A 7 13.281 -6.483 -6.050 1.00 55.33 H new ATOM 0 HD12 LEU A 7 12.948 -8.193 -6.417 1.00 55.33 H new ATOM 0 HD13 LEU A 7 12.295 -6.914 -7.467 1.00 55.33 H new ATOM 0 HD21 LEU A 7 11.497 -5.025 -5.167 1.00 1.11 H new ATOM 0 HD22 LEU A 7 10.440 -5.399 -6.550 1.00 1.11 H new ATOM 0 HD23 LEU A 7 9.862 -5.671 -4.889 1.00 1.11 H new ATOM 146 N SER A 8 8.111 -9.540 -8.133 1.00 33.52 N ATOM 147 CA SER A 8 7.638 -10.787 -8.723 1.00 71.14 C ATOM 148 C SER A 8 7.359 -10.611 -10.213 1.00 62.10 C ATOM 149 O SER A 8 7.799 -11.412 -11.038 1.00 31.53 O ATOM 150 CB SER A 8 6.373 -11.267 -8.009 1.00 52.24 C ATOM 151 OG SER A 8 6.654 -11.645 -6.673 1.00 13.11 O ATOM 0 H SER A 8 7.386 -8.990 -7.673 1.00 33.52 H new ATOM 0 HA SER A 8 8.420 -11.536 -8.603 1.00 71.14 H new ATOM 0 HB2 SER A 8 5.625 -10.475 -8.016 1.00 52.24 H new ATOM 0 HB3 SER A 8 5.946 -12.113 -8.548 1.00 52.24 H new ATOM 0 HG SER A 8 5.829 -11.946 -6.238 1.00 13.11 H new ATOM 157 N VAL A 9 6.625 -9.556 -10.551 1.00 14.14 N ATOM 158 CA VAL A 9 6.287 -9.272 -11.940 1.00 70.53 C ATOM 159 C VAL A 9 7.543 -9.112 -12.789 1.00 61.03 C ATOM 160 O VAL A 9 7.542 -9.417 -13.982 1.00 64.31 O ATOM 161 CB VAL A 9 5.432 -7.997 -12.061 1.00 44.24 C ATOM 162 CG1 VAL A 9 4.164 -8.122 -11.231 1.00 24.44 C ATOM 163 CG2 VAL A 9 6.236 -6.776 -11.641 1.00 3.41 C ATOM 0 H VAL A 9 6.253 -8.883 -9.881 1.00 14.14 H new ATOM 0 HA VAL A 9 5.711 -10.122 -12.306 1.00 70.53 H new ATOM 0 HB VAL A 9 5.142 -7.872 -13.104 1.00 44.24 H new ATOM 0 HG11 VAL A 9 3.573 -7.211 -11.330 1.00 24.44 H new ATOM 0 HG12 VAL A 9 3.581 -8.973 -11.584 1.00 24.44 H new ATOM 0 HG13 VAL A 9 4.428 -8.272 -10.184 1.00 24.44 H new ATOM 0 HG21 VAL A 9 5.617 -5.884 -11.733 1.00 3.41 H new ATOM 0 HG22 VAL A 9 6.557 -6.890 -10.606 1.00 3.41 H new ATOM 0 HG23 VAL A 9 7.111 -6.678 -12.283 1.00 3.41 H new ATOM 173 N PHE A 10 8.614 -8.631 -12.167 1.00 20.24 N ATOM 174 CA PHE A 10 9.878 -8.429 -12.865 1.00 22.40 C ATOM 175 C PHE A 10 10.404 -9.746 -13.429 1.00 61.11 C ATOM 176 O PHE A 10 11.141 -9.762 -14.415 1.00 43.31 O ATOM 177 CB PHE A 10 10.914 -7.816 -11.921 1.00 44.11 C ATOM 178 CG PHE A 10 12.269 -7.645 -12.547 1.00 71.14 C ATOM 179 CD1 PHE A 10 12.439 -6.822 -13.649 1.00 14.53 C ATOM 180 CD2 PHE A 10 13.372 -8.308 -12.035 1.00 4.55 C ATOM 181 CE1 PHE A 10 13.684 -6.663 -14.227 1.00 73.42 C ATOM 182 CE2 PHE A 10 14.620 -8.153 -12.609 1.00 2.14 C ATOM 183 CZ PHE A 10 14.776 -7.329 -13.706 1.00 1.21 C ATOM 0 H PHE A 10 8.632 -8.374 -11.180 1.00 20.24 H new ATOM 0 HA PHE A 10 9.701 -7.743 -13.694 1.00 22.40 H new ATOM 0 HB2 PHE A 10 10.554 -6.845 -11.581 1.00 44.11 H new ATOM 0 HB3 PHE A 10 11.008 -8.448 -11.038 1.00 44.11 H new ATOM 0 HD1 PHE A 10 11.589 -6.299 -14.061 1.00 14.53 H new ATOM 0 HD2 PHE A 10 13.256 -8.954 -11.177 1.00 4.55 H new ATOM 0 HE1 PHE A 10 13.803 -6.019 -15.085 1.00 73.42 H new ATOM 0 HE2 PHE A 10 15.472 -8.676 -12.200 1.00 2.14 H new ATOM 0 HZ PHE A 10 15.750 -7.206 -14.156 1.00 1.21 H new ATOM 193 N PHE A 11 10.020 -10.850 -12.796 1.00 1.52 N ATOM 194 CA PHE A 11 10.454 -12.172 -13.232 1.00 55.45 C ATOM 195 C PHE A 11 9.505 -12.734 -14.288 1.00 3.24 C ATOM 196 O PHE A 11 9.941 -13.248 -15.318 1.00 52.42 O ATOM 197 CB PHE A 11 10.531 -13.126 -12.039 1.00 75.33 C ATOM 198 CG PHE A 11 11.838 -13.062 -11.303 1.00 42.42 C ATOM 199 CD1 PHE A 11 12.296 -11.862 -10.782 1.00 21.32 C ATOM 200 CD2 PHE A 11 12.609 -14.200 -11.132 1.00 43.03 C ATOM 201 CE1 PHE A 11 13.499 -11.800 -10.105 1.00 5.02 C ATOM 202 CE2 PHE A 11 13.813 -14.144 -10.456 1.00 3.22 C ATOM 203 CZ PHE A 11 14.258 -12.942 -9.941 1.00 24.35 C ATOM 0 H PHE A 11 9.409 -10.855 -11.979 1.00 1.52 H new ATOM 0 HA PHE A 11 11.446 -12.075 -13.674 1.00 55.45 H new ATOM 0 HB2 PHE A 11 9.722 -12.895 -11.346 1.00 75.33 H new ATOM 0 HB3 PHE A 11 10.370 -14.146 -12.389 1.00 75.33 H new ATOM 0 HD1 PHE A 11 11.706 -10.966 -10.907 1.00 21.32 H new ATOM 0 HD2 PHE A 11 12.265 -15.142 -11.532 1.00 43.03 H new ATOM 0 HE1 PHE A 11 13.846 -10.859 -9.704 1.00 5.02 H new ATOM 0 HE2 PHE A 11 14.405 -15.039 -10.331 1.00 3.22 H new ATOM 0 HZ PHE A 11 15.198 -12.895 -9.411 1.00 24.35 H new ATOM 213 N ARG A 12 8.207 -12.633 -14.022 1.00 1.21 N ATOM 214 CA ARG A 12 7.197 -13.132 -14.947 1.00 32.34 C ATOM 215 C ARG A 12 7.312 -12.442 -16.303 1.00 21.14 C ATOM 216 O ARG A 12 6.970 -13.018 -17.336 1.00 5.21 O ATOM 217 CB ARG A 12 5.796 -12.917 -14.370 1.00 62.12 C ATOM 218 CG ARG A 12 5.610 -13.512 -12.984 1.00 0.10 C ATOM 219 CD ARG A 12 5.454 -15.023 -13.043 1.00 32.43 C ATOM 220 NE ARG A 12 4.882 -15.563 -11.812 1.00 1.22 N ATOM 221 CZ ARG A 12 4.642 -16.855 -11.617 1.00 44.25 C ATOM 222 NH1 ARG A 12 4.924 -17.735 -12.568 1.00 72.12 N ATOM 223 NH2 ARG A 12 4.120 -17.269 -10.470 1.00 5.32 N ATOM 0 H ARG A 12 7.830 -12.210 -13.174 1.00 1.21 H new ATOM 0 HA ARG A 12 7.365 -14.200 -15.087 1.00 32.34 H new ATOM 0 HB2 ARG A 12 5.590 -11.847 -14.328 1.00 62.12 H new ATOM 0 HB3 ARG A 12 5.063 -13.356 -15.046 1.00 62.12 H new ATOM 0 HG2 ARG A 12 6.467 -13.258 -12.360 1.00 0.10 H new ATOM 0 HG3 ARG A 12 4.731 -13.072 -12.513 1.00 0.10 H new ATOM 0 HD2 ARG A 12 4.816 -15.289 -13.886 1.00 32.43 H new ATOM 0 HD3 ARG A 12 6.427 -15.481 -13.222 1.00 32.43 H new ATOM 0 HE ARG A 12 4.654 -14.912 -11.061 1.00 1.22 H new ATOM 0 HH11 ARG A 12 5.326 -17.420 -13.451 1.00 72.12 H new ATOM 0 HH12 ARG A 12 4.739 -18.727 -12.416 1.00 72.12 H new ATOM 0 HH21 ARG A 12 3.902 -16.595 -9.736 1.00 5.32 H new ATOM 0 HH22 ARG A 12 3.936 -18.261 -10.322 1.00 5.32 H new ATOM 237 N LYS A 13 7.795 -11.204 -16.291 1.00 62.33 N ATOM 238 CA LYS A 13 7.957 -10.434 -17.519 1.00 32.40 C ATOM 239 C LYS A 13 8.857 -11.169 -18.507 1.00 73.15 C ATOM 240 O LYS A 13 8.579 -11.205 -19.707 1.00 3.22 O ATOM 241 CB LYS A 13 8.543 -9.055 -17.207 1.00 72.51 C ATOM 242 CG LYS A 13 8.289 -8.026 -18.295 1.00 34.41 C ATOM 243 CD LYS A 13 6.905 -7.411 -18.168 1.00 2.21 C ATOM 244 CE LYS A 13 6.918 -6.196 -17.253 1.00 34.04 C ATOM 245 NZ LYS A 13 7.503 -5.002 -17.923 1.00 61.22 N ATOM 0 H LYS A 13 8.081 -10.712 -15.444 1.00 62.33 H new ATOM 0 HA LYS A 13 6.974 -10.310 -17.973 1.00 32.40 H new ATOM 0 HB2 LYS A 13 8.119 -8.693 -16.270 1.00 72.51 H new ATOM 0 HB3 LYS A 13 9.618 -9.152 -17.054 1.00 72.51 H new ATOM 0 HG2 LYS A 13 9.043 -7.241 -18.238 1.00 34.41 H new ATOM 0 HG3 LYS A 13 8.391 -8.496 -19.273 1.00 34.41 H new ATOM 0 HD2 LYS A 13 6.542 -7.121 -19.154 1.00 2.21 H new ATOM 0 HD3 LYS A 13 6.210 -8.154 -17.778 1.00 2.21 H new ATOM 0 HE2 LYS A 13 5.900 -5.971 -16.934 1.00 34.04 H new ATOM 0 HE3 LYS A 13 7.491 -6.425 -16.354 1.00 34.04 H new ATOM 0 HZ1 LYS A 13 7.341 -4.160 -17.335 1.00 61.22 H new ATOM 0 HZ2 LYS A 13 8.525 -5.143 -18.053 1.00 61.22 H new ATOM 0 HZ3 LYS A 13 7.052 -4.868 -18.850 1.00 61.22 H new ATOM 259 N HIS A 14 9.935 -11.755 -17.997 1.00 32.44 N ATOM 260 CA HIS A 14 10.874 -12.492 -18.835 1.00 3.50 C ATOM 261 C HIS A 14 10.568 -13.986 -18.812 1.00 12.14 C ATOM 262 O HIS A 14 10.215 -14.573 -19.835 1.00 43.22 O ATOM 263 CB HIS A 14 12.309 -12.246 -18.367 1.00 10.03 C ATOM 264 CG HIS A 14 12.791 -10.851 -18.620 1.00 0.35 C ATOM 265 ND1 HIS A 14 13.431 -10.474 -19.782 1.00 34.43 N ATOM 266 CD2 HIS A 14 12.722 -9.738 -17.852 1.00 43.44 C ATOM 267 CE1 HIS A 14 13.736 -9.191 -19.718 1.00 0.32 C ATOM 268 NE2 HIS A 14 13.317 -8.720 -18.557 1.00 54.12 N ATOM 0 H HIS A 14 10.180 -11.734 -17.007 1.00 32.44 H new ATOM 0 HA HIS A 14 10.767 -12.134 -19.859 1.00 3.50 H new ATOM 0 HB2 HIS A 14 12.375 -12.456 -17.300 1.00 10.03 H new ATOM 0 HB3 HIS A 14 12.972 -12.948 -18.872 1.00 10.03 H new ATOM 0 HD2 HIS A 14 12.281 -9.664 -16.869 1.00 43.44 H new ATOM 0 HE1 HIS A 14 14.242 -8.623 -20.485 1.00 0.32 H new ATOM 0 HE2 HIS A 14 13.419 -7.757 -18.236 1.00 54.12 H new ATOM 276 N ILE A 15 10.705 -14.595 -17.639 1.00 2.13 N ATOM 277 CA ILE A 15 10.443 -16.020 -17.483 1.00 74.21 C ATOM 278 C ILE A 15 9.064 -16.387 -18.022 1.00 21.21 C ATOM 279 O ILE A 15 8.944 -17.085 -19.029 1.00 70.24 O ATOM 280 CB ILE A 15 10.536 -16.452 -16.008 1.00 24.12 C ATOM 281 CG1 ILE A 15 11.921 -16.124 -15.445 1.00 32.12 C ATOM 282 CG2 ILE A 15 10.242 -17.938 -15.871 1.00 73.44 C ATOM 283 CD1 ILE A 15 11.972 -16.115 -13.933 1.00 34.20 C ATOM 0 H ILE A 15 10.996 -14.123 -16.783 1.00 2.13 H new ATOM 0 HA ILE A 15 11.207 -16.546 -18.056 1.00 74.21 H new ATOM 0 HB ILE A 15 9.791 -15.900 -15.436 1.00 24.12 H new ATOM 0 HG12 ILE A 15 12.639 -16.853 -15.820 1.00 32.12 H new ATOM 0 HG13 ILE A 15 12.234 -15.148 -15.817 1.00 32.12 H new ATOM 0 HG21 ILE A 15 10.312 -18.228 -14.822 1.00 73.44 H new ATOM 0 HG22 ILE A 15 9.237 -18.145 -16.239 1.00 73.44 H new ATOM 0 HG23 ILE A 15 10.966 -18.507 -16.454 1.00 73.44 H new ATOM 0 HD11 ILE A 15 12.983 -15.875 -13.604 1.00 34.20 H new ATOM 0 HD12 ILE A 15 11.279 -15.366 -13.550 1.00 34.20 H new ATOM 0 HD13 ILE A 15 11.691 -17.097 -13.554 1.00 34.20 H new ATOM 295 N THR A 16 8.024 -15.911 -17.345 1.00 12.41 N ATOM 296 CA THR A 16 6.653 -16.187 -17.755 1.00 61.53 C ATOM 297 C THR A 16 6.297 -15.430 -19.030 1.00 21.54 C ATOM 298 O THR A 16 5.879 -16.027 -20.022 1.00 63.33 O ATOM 299 CB THR A 16 5.649 -15.810 -16.650 1.00 73.10 C ATOM 300 OG1 THR A 16 5.917 -16.567 -15.465 1.00 24.14 O ATOM 301 CG2 THR A 16 4.220 -16.064 -17.107 1.00 62.32 C ATOM 0 H THR A 16 8.105 -15.332 -16.509 1.00 12.41 H new ATOM 0 HA THR A 16 6.589 -17.259 -17.943 1.00 61.53 H new ATOM 0 HB THR A 16 5.762 -14.747 -16.435 1.00 73.10 H new ATOM 0 HG1 THR A 16 5.404 -17.402 -15.487 1.00 24.14 H new ATOM 0 HG21 THR A 16 3.529 -15.790 -16.310 1.00 62.32 H new ATOM 0 HG22 THR A 16 4.009 -15.464 -17.992 1.00 62.32 H new ATOM 0 HG23 THR A 16 4.097 -17.120 -17.347 1.00 62.32 H new