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+ -150:sc= -0.22 (180deg=-1.31) USER MOD Single : A 14 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.26) USER MOD Single : A 16 THR OG1 : rot -150:sc= -0.0826 USER MOD ----------------------------------------------------------------- ATOM 82 N ARG A 5 5.596 -7.008 -5.407 1.00 44.01 N ATOM 83 CA ARG A 5 5.017 -7.208 -6.730 1.00 22.40 C ATOM 84 C ARG A 5 6.005 -6.810 -7.822 1.00 65.12 C ATOM 85 O ARG A 5 6.196 -7.538 -8.797 1.00 21.13 O ATOM 86 CB ARG A 5 3.728 -6.398 -6.874 1.00 12.23 C ATOM 87 CG ARG A 5 3.022 -6.607 -8.203 1.00 72.13 C ATOM 88 CD ARG A 5 2.315 -7.953 -8.253 1.00 42.21 C ATOM 89 NE ARG A 5 1.263 -8.056 -7.245 1.00 62.13 N ATOM 90 CZ ARG A 5 0.724 -9.208 -6.861 1.00 50.23 C ATOM 91 NH1 ARG A 5 1.136 -10.348 -7.398 1.00 20.11 N ATOM 92 NH2 ARG A 5 -0.229 -9.220 -5.938 1.00 73.44 N ATOM 0 HA ARG A 5 4.786 -8.268 -6.841 1.00 22.40 H new ATOM 0 HB2 ARG A 5 3.048 -6.666 -6.065 1.00 12.23 H new ATOM 0 HB3 ARG A 5 3.960 -5.339 -6.758 1.00 12.23 H new ATOM 0 HG2 ARG A 5 2.297 -5.808 -8.361 1.00 72.13 H new ATOM 0 HG3 ARG A 5 3.747 -6.545 -9.015 1.00 72.13 H new ATOM 0 HD2 ARG A 5 1.884 -8.100 -9.243 1.00 42.21 H new ATOM 0 HD3 ARG A 5 3.042 -8.750 -8.101 1.00 42.21 H new ATOM 0 HE ARG A 5 0.924 -7.197 -6.812 1.00 62.13 H new ATOM 0 HH11 ARG A 5 1.869 -10.342 -8.108 1.00 20.11 H new ATOM 0 HH12 ARG A 5 0.720 -11.231 -7.101 1.00 20.11 H new ATOM 0 HH21 ARG A 5 -0.548 -8.345 -5.523 1.00 73.44 H new ATOM 0 HH22 ARG A 5 -0.643 -10.105 -5.643 1.00 73.44 H new ATOM 106 N TYR A 6 6.631 -5.650 -7.653 1.00 35.32 N ATOM 107 CA TYR A 6 7.597 -5.154 -8.625 1.00 52.42 C ATOM 108 C TYR A 6 8.779 -6.109 -8.756 1.00 32.33 C ATOM 109 O TYR A 6 9.436 -6.165 -9.796 1.00 74.23 O ATOM 110 CB TYR A 6 8.092 -3.764 -8.219 1.00 61.55 C ATOM 111 CG TYR A 6 7.069 -2.671 -8.430 1.00 32.41 C ATOM 112 CD1 TYR A 6 6.531 -2.430 -9.688 1.00 15.31 C ATOM 113 CD2 TYR A 6 6.641 -1.880 -7.371 1.00 50.23 C ATOM 114 CE1 TYR A 6 5.596 -1.432 -9.885 1.00 52.32 C ATOM 115 CE2 TYR A 6 5.706 -0.881 -7.559 1.00 53.30 C ATOM 116 CZ TYR A 6 5.186 -0.660 -8.818 1.00 23.33 C ATOM 117 OH TYR A 6 4.255 0.335 -9.009 1.00 65.10 O ATOM 0 H TYR A 6 6.486 -5.036 -6.851 1.00 35.32 H new ATOM 0 HA TYR A 6 7.099 -5.087 -9.592 1.00 52.42 H new ATOM 0 HB2 TYR A 6 8.380 -3.783 -7.168 1.00 61.55 H new ATOM 0 HB3 TYR A 6 8.989 -3.526 -8.791 1.00 61.55 H new ATOM 0 HD1 TYR A 6 6.849 -3.033 -10.526 1.00 15.31 H new ATOM 0 HD2 TYR A 6 7.046 -2.049 -6.384 1.00 50.23 H new ATOM 0 HE1 TYR A 6 5.188 -1.257 -10.870 1.00 52.32 H new ATOM 0 HE2 TYR A 6 5.383 -0.276 -6.725 1.00 53.30 H new ATOM 0 HH TYR A 6 4.076 0.783 -8.156 1.00 65.10 H new ATOM 127 N LEU A 7 9.044 -6.860 -7.693 1.00 32.44 N ATOM 128 CA LEU A 7 10.146 -7.816 -7.686 1.00 42.23 C ATOM 129 C LEU A 7 9.724 -9.139 -8.318 1.00 1.44 C ATOM 130 O LEU A 7 10.554 -9.880 -8.842 1.00 65.53 O ATOM 131 CB LEU A 7 10.634 -8.053 -6.256 1.00 14.22 C ATOM 132 CG LEU A 7 11.623 -7.025 -5.705 1.00 31.21 C ATOM 133 CD1 LEU A 7 10.883 -5.837 -5.111 1.00 52.43 C ATOM 134 CD2 LEU A 7 12.531 -7.664 -4.664 1.00 62.04 C ATOM 0 H LEU A 7 8.511 -6.826 -6.824 1.00 32.44 H new ATOM 0 HA LEU A 7 10.961 -7.397 -8.276 1.00 42.23 H new ATOM 0 HB2 LEU A 7 9.766 -8.082 -5.597 1.00 14.22 H new ATOM 0 HB3 LEU A 7 11.101 -9.037 -6.211 1.00 14.22 H new ATOM 0 HG LEU A 7 12.242 -6.667 -6.528 1.00 31.21 H new ATOM 0 HD11 LEU A 7 11.603 -5.116 -4.724 1.00 52.43 H new ATOM 0 HD12 LEU A 7 10.275 -5.364 -5.882 1.00 52.43 H new ATOM 0 HD13 LEU A 7 10.239 -6.178 -4.300 1.00 52.43 H new ATOM 0 HD21 LEU A 7 13.228 -6.918 -4.283 1.00 62.04 H new ATOM 0 HD22 LEU A 7 11.927 -8.050 -3.843 1.00 62.04 H new ATOM 0 HD23 LEU A 7 13.088 -8.482 -5.120 1.00 62.04 H new ATOM 146 N SER A 8 8.428 -9.427 -8.265 1.00 15.54 N ATOM 147 CA SER A 8 7.895 -10.661 -8.830 1.00 11.32 C ATOM 148 C SER A 8 7.629 -10.503 -10.324 1.00 34.51 C ATOM 149 O SER A 8 7.925 -11.398 -11.117 1.00 12.44 O ATOM 150 CB SER A 8 6.606 -11.062 -8.110 1.00 12.50 C ATOM 151 OG SER A 8 6.767 -11.001 -6.703 1.00 42.14 O ATOM 0 H SER A 8 7.727 -8.822 -7.836 1.00 15.54 H new ATOM 0 HA SER A 8 8.638 -11.446 -8.692 1.00 11.32 H new ATOM 0 HB2 SER A 8 5.795 -10.401 -8.415 1.00 12.50 H new ATOM 0 HB3 SER A 8 6.321 -12.073 -8.403 1.00 12.50 H new ATOM 0 HG SER A 8 5.929 -11.260 -6.266 1.00 42.14 H new ATOM 157 N VAL A 9 7.067 -9.359 -10.701 1.00 70.33 N ATOM 158 CA VAL A 9 6.761 -9.083 -12.100 1.00 10.43 C ATOM 159 C VAL A 9 7.994 -9.261 -12.978 1.00 5.42 C ATOM 160 O VAL A 9 7.889 -9.635 -14.146 1.00 24.11 O ATOM 161 CB VAL A 9 6.216 -7.654 -12.283 1.00 12.32 C ATOM 162 CG1 VAL A 9 4.902 -7.483 -11.535 1.00 60.45 C ATOM 163 CG2 VAL A 9 7.240 -6.630 -11.818 1.00 11.53 C ATOM 0 H VAL A 9 6.814 -8.609 -10.058 1.00 70.33 H new ATOM 0 HA VAL A 9 5.996 -9.798 -12.404 1.00 10.43 H new ATOM 0 HB VAL A 9 6.027 -7.489 -13.344 1.00 12.32 H new ATOM 0 HG11 VAL A 9 4.533 -6.467 -11.676 1.00 60.45 H new ATOM 0 HG12 VAL A 9 4.169 -8.192 -11.920 1.00 60.45 H new ATOM 0 HG13 VAL A 9 5.062 -7.667 -10.473 1.00 60.45 H new ATOM 0 HG21 VAL A 9 6.838 -5.626 -11.954 1.00 11.53 H new ATOM 0 HG22 VAL A 9 7.463 -6.791 -10.763 1.00 11.53 H new ATOM 0 HG23 VAL A 9 8.154 -6.738 -12.403 1.00 11.53 H new ATOM 173 N PHE A 10 9.164 -8.990 -12.408 1.00 31.04 N ATOM 174 CA PHE A 10 10.419 -9.120 -13.139 1.00 1.25 C ATOM 175 C PHE A 10 10.647 -10.564 -13.576 1.00 1.23 C ATOM 176 O PHE A 10 11.321 -10.823 -14.573 1.00 22.43 O ATOM 177 CB PHE A 10 11.589 -8.646 -12.273 1.00 71.34 C ATOM 178 CG PHE A 10 11.890 -7.182 -12.421 1.00 73.24 C ATOM 179 CD1 PHE A 10 12.161 -6.640 -13.667 1.00 55.43 C ATOM 180 CD2 PHE A 10 11.901 -6.348 -11.315 1.00 22.41 C ATOM 181 CE1 PHE A 10 12.438 -5.293 -13.806 1.00 4.10 C ATOM 182 CE2 PHE A 10 12.178 -5.001 -11.448 1.00 0.35 C ATOM 183 CZ PHE A 10 12.446 -4.472 -12.695 1.00 70.20 C ATOM 0 H PHE A 10 9.269 -8.679 -11.442 1.00 31.04 H new ATOM 0 HA PHE A 10 10.358 -8.495 -14.030 1.00 1.25 H new ATOM 0 HB2 PHE A 10 11.366 -8.859 -11.227 1.00 71.34 H new ATOM 0 HB3 PHE A 10 12.479 -9.220 -12.533 1.00 71.34 H new ATOM 0 HD1 PHE A 10 12.156 -7.277 -14.539 1.00 55.43 H new ATOM 0 HD2 PHE A 10 11.691 -6.756 -10.337 1.00 22.41 H new ATOM 0 HE1 PHE A 10 12.648 -4.883 -14.783 1.00 4.10 H new ATOM 0 HE2 PHE A 10 12.185 -4.362 -10.577 1.00 0.35 H new ATOM 0 HZ PHE A 10 12.661 -3.419 -12.802 1.00 70.20 H new ATOM 193 N PHE A 11 10.081 -11.500 -12.822 1.00 74.31 N ATOM 194 CA PHE A 11 10.223 -12.919 -13.130 1.00 14.33 C ATOM 195 C PHE A 11 9.111 -13.386 -14.064 1.00 72.53 C ATOM 196 O PHE A 11 9.321 -14.256 -14.910 1.00 21.21 O ATOM 197 CB PHE A 11 10.204 -13.746 -11.843 1.00 0.24 C ATOM 198 CG PHE A 11 11.416 -13.539 -10.979 1.00 54.44 C ATOM 199 CD1 PHE A 11 11.602 -12.346 -10.299 1.00 20.21 C ATOM 200 CD2 PHE A 11 12.368 -14.536 -10.849 1.00 23.21 C ATOM 201 CE1 PHE A 11 12.716 -12.152 -9.503 1.00 74.33 C ATOM 202 CE2 PHE A 11 13.484 -14.348 -10.054 1.00 74.25 C ATOM 203 CZ PHE A 11 13.658 -13.154 -9.382 1.00 21.51 C ATOM 0 H PHE A 11 9.520 -11.302 -11.994 1.00 74.31 H new ATOM 0 HA PHE A 11 11.180 -13.063 -13.632 1.00 14.33 H new ATOM 0 HB2 PHE A 11 9.312 -13.492 -11.271 1.00 0.24 H new ATOM 0 HB3 PHE A 11 10.127 -14.802 -12.101 1.00 0.24 H new ATOM 0 HD1 PHE A 11 10.869 -11.559 -10.392 1.00 20.21 H new ATOM 0 HD2 PHE A 11 12.238 -15.471 -11.374 1.00 23.21 H new ATOM 0 HE1 PHE A 11 12.849 -11.218 -8.977 1.00 74.33 H new ATOM 0 HE2 PHE A 11 14.219 -15.134 -9.959 1.00 74.25 H new ATOM 0 HZ PHE A 11 14.530 -13.004 -8.763 1.00 21.51 H new ATOM 213 N ARG A 12 7.927 -12.803 -13.905 1.00 23.24 N ATOM 214 CA ARG A 12 6.781 -13.161 -14.732 1.00 45.11 C ATOM 215 C ARG A 12 6.902 -12.545 -16.123 1.00 31.00 C ATOM 216 O ARG A 12 6.349 -13.063 -17.094 1.00 23.25 O ATOM 217 CB ARG A 12 5.483 -12.699 -14.069 1.00 34.11 C ATOM 218 CG ARG A 12 5.310 -13.209 -12.647 1.00 52.25 C ATOM 219 CD ARG A 12 4.800 -14.641 -12.627 1.00 63.55 C ATOM 220 NE ARG A 12 3.504 -14.770 -13.287 1.00 35.53 N ATOM 221 CZ ARG A 12 2.362 -14.351 -12.752 1.00 22.44 C ATOM 222 NH1 ARG A 12 2.358 -13.779 -11.556 1.00 34.13 N ATOM 223 NH2 ARG A 12 1.222 -14.504 -13.413 1.00 63.14 N ATOM 0 H ARG A 12 7.737 -12.080 -13.211 1.00 23.24 H new ATOM 0 HA ARG A 12 6.762 -14.246 -14.834 1.00 45.11 H new ATOM 0 HB2 ARG A 12 5.457 -11.609 -14.061 1.00 34.11 H new ATOM 0 HB3 ARG A 12 4.638 -13.033 -14.671 1.00 34.11 H new ATOM 0 HG2 ARG A 12 6.263 -13.154 -12.121 1.00 52.25 H new ATOM 0 HG3 ARG A 12 4.612 -12.566 -12.111 1.00 52.25 H new ATOM 0 HD2 ARG A 12 5.524 -15.290 -13.120 1.00 63.55 H new ATOM 0 HD3 ARG A 12 4.717 -14.982 -11.595 1.00 63.55 H new ATOM 0 HE ARG A 12 3.474 -15.205 -14.209 1.00 35.53 H new ATOM 0 HH11 ARG A 12 3.233 -13.660 -11.045 1.00 34.13 H new ATOM 0 HH12 ARG A 12 1.480 -13.458 -11.147 1.00 34.13 H new ATOM 0 HH21 ARG A 12 1.221 -14.944 -14.333 1.00 63.14 H new ATOM 0 HH22 ARG A 12 0.346 -14.182 -13.001 1.00 63.14 H new ATOM 237 N LYS A 13 7.628 -11.436 -16.212 1.00 54.42 N ATOM 238 CA LYS A 13 7.822 -10.748 -17.483 1.00 62.23 C ATOM 239 C LYS A 13 8.942 -11.400 -18.288 1.00 40.34 C ATOM 240 O LYS A 13 8.967 -11.316 -19.517 1.00 32.13 O ATOM 241 CB LYS A 13 8.144 -9.271 -17.244 1.00 24.41 C ATOM 242 CG LYS A 13 8.064 -8.420 -18.499 1.00 62.13 C ATOM 243 CD LYS A 13 6.623 -8.169 -18.911 1.00 44.24 C ATOM 244 CE LYS A 13 6.069 -6.911 -18.260 1.00 34.30 C ATOM 245 NZ LYS A 13 5.570 -7.174 -16.882 1.00 31.53 N ATOM 0 H LYS A 13 8.092 -10.994 -15.419 1.00 54.42 H new ATOM 0 HA LYS A 13 6.896 -10.823 -18.054 1.00 62.23 H new ATOM 0 HB2 LYS A 13 7.453 -8.873 -16.501 1.00 24.41 H new ATOM 0 HB3 LYS A 13 9.146 -9.190 -16.823 1.00 24.41 H new ATOM 0 HG2 LYS A 13 8.565 -7.468 -18.327 1.00 62.13 H new ATOM 0 HG3 LYS A 13 8.594 -8.917 -19.311 1.00 62.13 H new ATOM 0 HD2 LYS A 13 6.564 -8.075 -19.995 1.00 44.24 H new ATOM 0 HD3 LYS A 13 6.009 -9.025 -18.632 1.00 44.24 H new ATOM 0 HE2 LYS A 13 6.846 -6.147 -18.225 1.00 34.30 H new ATOM 0 HE3 LYS A 13 5.258 -6.513 -18.870 1.00 34.30 H new ATOM 0 HZ1 LYS A 13 4.790 -6.521 -16.665 1.00 31.53 H new ATOM 0 HZ2 LYS A 13 5.229 -8.154 -16.818 1.00 31.53 H new ATOM 0 HZ3 LYS A 13 6.342 -7.031 -16.200 1.00 31.53 H new ATOM 259 N HIS A 14 9.867 -12.050 -17.589 1.00 13.22 N ATOM 260 CA HIS A 14 10.988 -12.718 -18.239 1.00 44.24 C ATOM 261 C HIS A 14 10.719 -14.212 -18.387 1.00 62.31 C ATOM 262 O HIS A 14 10.623 -14.728 -19.501 1.00 62.11 O ATOM 263 CB HIS A 14 12.274 -12.496 -17.442 1.00 12.40 C ATOM 264 CG HIS A 14 13.005 -11.244 -17.820 1.00 73.24 C ATOM 265 ND1 HIS A 14 13.260 -10.888 -19.128 1.00 12.22 N ATOM 266 CD2 HIS A 14 13.535 -10.262 -17.054 1.00 74.31 C ATOM 267 CE1 HIS A 14 13.917 -9.742 -19.149 1.00 55.23 C ATOM 268 NE2 HIS A 14 14.096 -9.341 -17.904 1.00 15.34 N ATOM 0 H HIS A 14 9.862 -12.128 -16.572 1.00 13.22 H new ATOM 0 HA HIS A 14 11.107 -12.288 -19.233 1.00 44.24 H new ATOM 0 HB2 HIS A 14 12.032 -12.459 -16.380 1.00 12.40 H new ATOM 0 HB3 HIS A 14 12.934 -13.351 -17.588 1.00 12.40 H new ATOM 0 HD2 HIS A 14 13.520 -10.212 -15.975 1.00 74.31 H new ATOM 0 HE1 HIS A 14 14.251 -9.222 -20.034 1.00 55.23 H new ATOM 0 HE2 HIS A 14 14.574 -8.486 -17.620 1.00 15.34 H new ATOM 276 N ILE A 15 10.599 -14.901 -17.257 1.00 65.44 N ATOM 277 CA ILE A 15 10.341 -16.336 -17.262 1.00 3.11 C ATOM 278 C ILE A 15 8.940 -16.641 -17.780 1.00 51.42 C ATOM 279 O ILE A 15 8.773 -17.356 -18.769 1.00 33.25 O ATOM 280 CB ILE A 15 10.499 -16.941 -15.854 1.00 54.33 C ATOM 281 CG1 ILE A 15 11.889 -16.632 -15.295 1.00 61.24 C ATOM 282 CG2 ILE A 15 10.259 -18.443 -15.893 1.00 53.52 C ATOM 283 CD1 ILE A 15 11.918 -15.430 -14.378 1.00 5.20 C ATOM 0 H ILE A 15 10.676 -14.489 -16.327 1.00 65.44 H new ATOM 0 HA ILE A 15 11.077 -16.787 -17.927 1.00 3.11 H new ATOM 0 HB ILE A 15 9.756 -16.491 -15.196 1.00 54.33 H new ATOM 0 HG12 ILE A 15 12.255 -17.503 -14.751 1.00 61.24 H new ATOM 0 HG13 ILE A 15 12.576 -16.463 -16.124 1.00 61.24 H new ATOM 0 HG21 ILE A 15 10.374 -18.856 -14.891 1.00 53.52 H new ATOM 0 HG22 ILE A 15 9.249 -18.641 -16.253 1.00 53.52 H new ATOM 0 HG23 ILE A 15 10.981 -18.910 -16.563 1.00 53.52 H new ATOM 0 HD11 ILE A 15 12.935 -15.270 -14.019 1.00 5.20 H new ATOM 0 HD12 ILE A 15 11.583 -14.548 -14.924 1.00 5.20 H new ATOM 0 HD13 ILE A 15 11.257 -15.604 -13.529 1.00 5.20 H new ATOM 295 N THR A 16 7.933 -16.091 -17.107 1.00 65.24 N ATOM 296 CA THR A 16 6.546 -16.303 -17.500 1.00 31.13 C ATOM 297 C THR A 16 6.157 -15.393 -18.659 1.00 62.01 C ATOM 298 O THR A 16 5.053 -15.491 -19.196 1.00 2.05 O ATOM 299 CB THR A 16 5.585 -16.054 -16.322 1.00 31.11 C ATOM 300 OG1 THR A 16 6.108 -16.648 -15.129 1.00 3.34 O ATOM 301 CG2 THR A 16 4.207 -16.627 -16.617 1.00 61.43 C ATOM 0 H THR A 16 8.053 -15.496 -16.287 1.00 65.24 H new ATOM 0 HA THR A 16 6.462 -17.343 -17.815 1.00 31.13 H new ATOM 0 HB THR A 16 5.491 -14.977 -16.180 1.00 31.11 H new ATOM 0 HG1 THR A 16 5.368 -16.916 -14.546 1.00 3.34 H new ATOM 0 HG21 THR A 16 3.546 -16.439 -15.771 1.00 61.43 H new ATOM 0 HG22 THR A 16 3.799 -16.152 -17.509 1.00 61.43 H new ATOM 0 HG23 THR A 16 4.288 -17.701 -16.783 1.00 61.43 H new