USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.55 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.872 -6.110 -5.536 1.00 15.42 N ATOM 60 CA SER A 4 0.733 -6.882 -6.765 1.00 44.52 C ATOM 61 C SER A 4 0.903 -5.988 -7.990 1.00 2.41 C ATOM 62 O SER A 4 1.246 -6.460 -9.074 1.00 10.21 O ATOM 63 CB SER A 4 -0.631 -7.571 -6.809 1.00 35.44 C ATOM 64 OG SER A 4 -0.712 -8.604 -5.842 1.00 23.40 O ATOM 0 HA SER A 4 1.515 -7.641 -6.778 1.00 44.52 H new ATOM 0 HB2 SER A 4 -1.418 -6.838 -6.630 1.00 35.44 H new ATOM 0 HB3 SER A 4 -0.801 -7.985 -7.803 1.00 35.44 H new ATOM 0 HG SER A 4 -1.594 -9.028 -5.889 1.00 23.40 H new ATOM 70 N ARG A 5 0.661 -4.694 -7.808 1.00 53.43 N ATOM 71 CA ARG A 5 0.785 -3.733 -8.898 1.00 2.34 C ATOM 72 C ARG A 5 2.175 -3.798 -9.524 1.00 3.44 C ATOM 73 O ARG A 5 2.359 -3.453 -10.691 1.00 53.21 O ATOM 74 CB ARG A 5 0.508 -2.316 -8.391 1.00 20.22 C ATOM 75 CG ARG A 5 -0.966 -1.944 -8.397 1.00 62.52 C ATOM 76 CD ARG A 5 -1.160 -0.436 -8.397 1.00 21.35 C ATOM 77 NE ARG A 5 -2.145 -0.011 -9.387 1.00 12.20 N ATOM 78 CZ ARG A 5 -2.286 1.247 -9.790 1.00 13.22 C ATOM 79 NH1 ARG A 5 -1.509 2.198 -9.290 1.00 33.02 N ATOM 80 NH2 ARG A 5 -3.206 1.556 -10.695 1.00 61.02 N ATOM 0 H ARG A 5 0.378 -4.287 -6.917 1.00 53.43 H new ATOM 0 HA ARG A 5 0.049 -3.989 -9.660 1.00 2.34 H new ATOM 0 HB2 ARG A 5 0.894 -2.220 -7.376 1.00 20.22 H new ATOM 0 HB3 ARG A 5 1.056 -1.605 -9.009 1.00 20.22 H new ATOM 0 HG2 ARG A 5 -1.447 -2.374 -9.276 1.00 62.52 H new ATOM 0 HG3 ARG A 5 -1.455 -2.375 -7.523 1.00 62.52 H new ATOM 0 HD2 ARG A 5 -1.479 -0.112 -7.406 1.00 21.35 H new ATOM 0 HD3 ARG A 5 -0.207 0.052 -8.601 1.00 21.35 H new ATOM 0 HE ARG A 5 -2.758 -0.719 -9.791 1.00 12.20 H new ATOM 0 HH11 ARG A 5 -0.801 1.965 -8.594 1.00 33.02 H new ATOM 0 HH12 ARG A 5 -1.620 3.163 -9.601 1.00 33.02 H new ATOM 0 HH21 ARG A 5 -3.806 0.827 -11.082 1.00 61.02 H new ATOM 0 HH22 ARG A 5 -3.313 2.522 -11.004 1.00 61.02 H new ATOM 94 N VAL A 6 3.152 -4.241 -8.739 1.00 20.33 N ATOM 95 CA VAL A 6 4.525 -4.352 -9.216 1.00 24.04 C ATOM 96 C VAL A 6 4.645 -5.412 -10.305 1.00 40.31 C ATOM 97 O VAL A 6 5.660 -5.494 -10.996 1.00 52.25 O ATOM 98 CB VAL A 6 5.492 -4.700 -8.068 1.00 33.21 C ATOM 99 CG1 VAL A 6 6.936 -4.542 -8.519 1.00 32.11 C ATOM 100 CG2 VAL A 6 5.207 -3.833 -6.851 1.00 32.43 C ATOM 0 H VAL A 6 3.018 -4.529 -7.770 1.00 20.33 H new ATOM 0 HA VAL A 6 4.796 -3.380 -9.628 1.00 24.04 H new ATOM 0 HB VAL A 6 5.336 -5.742 -7.788 1.00 33.21 H new ATOM 0 HG11 VAL A 6 7.604 -4.792 -7.695 1.00 32.11 H new ATOM 0 HG12 VAL A 6 7.130 -5.209 -9.359 1.00 32.11 H new ATOM 0 HG13 VAL A 6 7.110 -3.511 -8.827 1.00 32.11 H new ATOM 0 HG21 VAL A 6 5.899 -4.092 -6.050 1.00 32.43 H new ATOM 0 HG22 VAL A 6 5.334 -2.783 -7.115 1.00 32.43 H new ATOM 0 HG23 VAL A 6 4.184 -4.002 -6.515 1.00 32.43 H new ATOM 110 N ALA A 7 3.601 -6.221 -10.453 1.00 3.01 N ATOM 111 CA ALA A 7 3.588 -7.274 -11.460 1.00 61.43 C ATOM 112 C ALA A 7 3.964 -6.726 -12.833 1.00 20.22 C ATOM 113 O ALA A 7 4.423 -7.467 -13.703 1.00 12.41 O ATOM 114 CB ALA A 7 2.220 -7.938 -11.512 1.00 21.33 C ATOM 0 H ALA A 7 2.753 -6.167 -9.888 1.00 3.01 H new ATOM 0 HA ALA A 7 4.332 -8.020 -11.179 1.00 61.43 H new ATOM 0 HB1 ALA A 7 2.225 -8.723 -12.269 1.00 21.33 H new ATOM 0 HB2 ALA A 7 1.990 -8.373 -10.540 1.00 21.33 H new ATOM 0 HB3 ALA A 7 1.464 -7.195 -11.765 1.00 21.33 H new ATOM 120 N ARG A 8 3.766 -5.425 -13.020 1.00 21.42 N ATOM 121 CA ARG A 8 4.083 -4.779 -14.288 1.00 12.04 C ATOM 122 C ARG A 8 5.482 -5.164 -14.760 1.00 12.14 C ATOM 123 O ARG A 8 5.773 -5.141 -15.955 1.00 1.13 O ATOM 124 CB ARG A 8 3.980 -3.259 -14.149 1.00 50.11 C ATOM 125 CG ARG A 8 2.714 -2.796 -13.448 1.00 15.51 C ATOM 126 CD ARG A 8 1.891 -1.873 -14.335 1.00 25.34 C ATOM 127 NE ARG A 8 2.419 -0.512 -14.347 1.00 5.34 N ATOM 128 CZ ARG A 8 1.725 0.542 -14.760 1.00 13.31 C ATOM 129 NH1 ARG A 8 0.480 0.392 -15.192 1.00 44.23 N ATOM 130 NH2 ARG A 8 2.274 1.750 -14.741 1.00 24.14 N ATOM 0 H ARG A 8 3.388 -4.798 -12.310 1.00 21.42 H new ATOM 0 HA ARG A 8 3.362 -5.119 -15.031 1.00 12.04 H new ATOM 0 HB2 ARG A 8 4.846 -2.894 -13.596 1.00 50.11 H new ATOM 0 HB3 ARG A 8 4.022 -2.808 -15.141 1.00 50.11 H new ATOM 0 HG2 ARG A 8 2.115 -3.662 -13.167 1.00 15.51 H new ATOM 0 HG3 ARG A 8 2.976 -2.277 -12.526 1.00 15.51 H new ATOM 0 HD2 ARG A 8 1.877 -2.265 -15.352 1.00 25.34 H new ATOM 0 HD3 ARG A 8 0.859 -1.858 -13.984 1.00 25.34 H new ATOM 0 HE ARG A 8 3.374 -0.363 -14.020 1.00 5.34 H new ATOM 0 HH11 ARG A 8 0.054 -0.535 -15.207 1.00 44.23 H new ATOM 0 HH12 ARG A 8 -0.051 1.203 -15.509 1.00 44.23 H new ATOM 0 HH21 ARG A 8 3.231 1.870 -14.409 1.00 24.14 H new ATOM 0 HH22 ARG A 8 1.739 2.558 -15.059 1.00 24.14 H new ATOM 144 N GLY A 9 6.345 -5.517 -13.812 1.00 34.45 N ATOM 145 CA GLY A 9 7.702 -5.901 -14.150 1.00 65.50 C ATOM 146 C GLY A 9 7.756 -6.896 -15.292 1.00 71.34 C ATOM 147 O GLY A 9 8.542 -6.737 -16.227 1.00 15.14 O ATOM 0 H GLY A 9 6.128 -5.544 -12.816 1.00 34.45 H new ATOM 0 HA2 GLY A 9 8.271 -5.012 -14.420 1.00 65.50 H new ATOM 0 HA3 GLY A 9 8.183 -6.333 -13.273 1.00 65.50 H new ATOM 151 N TRP A 10 6.920 -7.926 -15.218 1.00 2.35 N ATOM 152 CA TRP A 10 6.877 -8.952 -16.253 1.00 40.33 C ATOM 153 C TRP A 10 5.458 -9.135 -16.779 1.00 34.21 C ATOM 154 O TRP A 10 4.818 -8.178 -17.212 1.00 75.13 O ATOM 155 CB TRP A 10 7.408 -10.279 -15.708 1.00 53.41 C ATOM 156 CG TRP A 10 6.892 -10.607 -14.340 1.00 32.51 C ATOM 157 CD1 TRP A 10 5.978 -11.570 -14.018 1.00 61.11 C ATOM 158 CD2 TRP A 10 7.258 -9.972 -13.110 1.00 63.33 C ATOM 159 NE1 TRP A 10 5.755 -11.572 -12.662 1.00 55.43 N ATOM 160 CE2 TRP A 10 6.529 -10.601 -12.083 1.00 35.43 C ATOM 161 CE3 TRP A 10 8.133 -8.935 -12.777 1.00 24.11 C ATOM 162 CZ2 TRP A 10 6.648 -10.225 -10.748 1.00 13.04 C ATOM 163 CZ3 TRP A 10 8.250 -8.562 -11.451 1.00 63.43 C ATOM 164 CH2 TRP A 10 7.512 -9.206 -10.450 1.00 34.42 C ATOM 0 H TRP A 10 6.263 -8.072 -14.452 1.00 2.35 H new ATOM 0 HA TRP A 10 7.511 -8.627 -17.078 1.00 40.33 H new ATOM 0 HB2 TRP A 10 7.135 -11.081 -16.394 1.00 53.41 H new ATOM 0 HB3 TRP A 10 8.497 -10.242 -15.679 1.00 53.41 H new ATOM 0 HD1 TRP A 10 5.501 -12.232 -14.725 1.00 61.11 H new ATOM 0 HE1 TRP A 10 5.117 -12.195 -12.167 1.00 55.43 H new ATOM 0 HE3 TRP A 10 8.708 -8.434 -13.542 1.00 24.11 H new ATOM 0 HZ2 TRP A 10 6.079 -10.720 -9.975 1.00 13.04 H new ATOM 0 HZ3 TRP A 10 8.922 -7.760 -11.182 1.00 63.43 H new ATOM 0 HH2 TRP A 10 7.627 -8.893 -9.423 1.00 34.42 H new ATOM 175 N GLY A 11 4.971 -10.372 -16.737 1.00 53.23 N ATOM 176 CA GLY A 11 3.630 -10.657 -17.213 1.00 35.34 C ATOM 177 C GLY A 11 2.813 -11.443 -16.206 1.00 14.31 C ATOM 178 O GLY A 11 2.623 -11.003 -15.072 1.00 11.41 O ATOM 0 H GLY A 11 5.481 -11.181 -16.382 1.00 53.23 H new ATOM 0 HA2 GLY A 11 3.121 -9.720 -17.438 1.00 35.34 H new ATOM 0 HA3 GLY A 11 3.690 -11.219 -18.145 1.00 35.34 H new ATOM 182 N ARG A 12 2.326 -12.608 -16.621 1.00 3.22 N ATOM 183 CA ARG A 12 1.523 -13.455 -15.748 1.00 14.22 C ATOM 184 C ARG A 12 2.117 -14.857 -15.654 1.00 35.25 C ATOM 185 O ARG A 12 2.014 -15.518 -14.620 1.00 65.50 O ATOM 186 CB ARG A 12 0.083 -13.532 -16.261 1.00 25.33 C ATOM 187 CG ARG A 12 -0.020 -13.596 -17.776 1.00 35.42 C ATOM 188 CD ARG A 12 -0.217 -12.215 -18.380 1.00 5.43 C ATOM 189 NE ARG A 12 -1.615 -11.955 -18.710 1.00 72.23 N ATOM 190 CZ ARG A 12 -2.257 -12.550 -19.710 1.00 45.31 C ATOM 191 NH1 ARG A 12 -1.628 -13.433 -20.473 1.00 20.51 N ATOM 192 NH2 ARG A 12 -3.530 -12.261 -19.948 1.00 45.03 N ATOM 0 H ARG A 12 2.474 -12.987 -17.557 1.00 3.22 H new ATOM 0 HA ARG A 12 1.524 -13.012 -14.752 1.00 14.22 H new ATOM 0 HB2 ARG A 12 -0.399 -14.412 -15.835 1.00 25.33 H new ATOM 0 HB3 ARG A 12 -0.468 -12.662 -15.904 1.00 25.33 H new ATOM 0 HG2 ARG A 12 0.884 -14.047 -18.184 1.00 35.42 H new ATOM 0 HG3 ARG A 12 -0.853 -14.240 -18.058 1.00 35.42 H new ATOM 0 HD2 ARG A 12 0.136 -11.459 -17.679 1.00 5.43 H new ATOM 0 HD3 ARG A 12 0.391 -12.123 -19.280 1.00 5.43 H new ATOM 0 HE ARG A 12 -2.127 -11.280 -18.142 1.00 72.23 H new ATOM 0 HH11 ARG A 12 -0.649 -13.657 -20.293 1.00 20.51 H new ATOM 0 HH12 ARG A 12 -2.123 -13.888 -21.240 1.00 20.51 H new ATOM 0 HH21 ARG A 12 -4.017 -11.582 -19.363 1.00 45.03 H new ATOM 0 HH22 ARG A 12 -4.022 -12.718 -20.716 1.00 45.03 H new ATOM 206 N LYS A 13 2.737 -15.305 -16.740 1.00 20.44 N ATOM 207 CA LYS A 13 3.348 -16.628 -16.781 1.00 24.52 C ATOM 208 C LYS A 13 4.234 -16.857 -15.560 1.00 33.02 C ATOM 209 O LYS A 13 4.449 -17.995 -15.142 1.00 61.51 O ATOM 210 CB LYS A 13 4.173 -16.792 -18.060 1.00 30.24 C ATOM 211 CG LYS A 13 4.856 -15.513 -18.511 1.00 4.04 C ATOM 212 CD LYS A 13 5.838 -15.774 -19.641 1.00 2.23 C ATOM 213 CE LYS A 13 5.356 -15.167 -20.949 1.00 52.13 C ATOM 214 NZ LYS A 13 5.448 -16.135 -22.077 1.00 34.21 N ATOM 0 H LYS A 13 2.830 -14.771 -17.604 1.00 20.44 H new ATOM 0 HA LYS A 13 2.549 -17.370 -16.773 1.00 24.52 H new ATOM 0 HB2 LYS A 13 4.929 -17.560 -17.899 1.00 30.24 H new ATOM 0 HB3 LYS A 13 3.522 -17.148 -18.859 1.00 30.24 H new ATOM 0 HG2 LYS A 13 4.105 -14.795 -18.839 1.00 4.04 H new ATOM 0 HG3 LYS A 13 5.381 -15.063 -17.668 1.00 4.04 H new ATOM 0 HD2 LYS A 13 6.811 -15.357 -19.382 1.00 2.23 H new ATOM 0 HD3 LYS A 13 5.974 -16.848 -19.765 1.00 2.23 H new ATOM 0 HE2 LYS A 13 4.323 -14.837 -20.837 1.00 52.13 H new ATOM 0 HE3 LYS A 13 5.950 -14.283 -21.180 1.00 52.13 H new ATOM 0 HZ1 LYS A 13 5.110 -15.683 -22.951 1.00 34.21 H new ATOM 0 HZ2 LYS A 13 6.437 -16.431 -22.200 1.00 34.21 H new ATOM 0 HZ3 LYS A 13 4.861 -16.968 -21.869 1.00 34.21 H new ATOM 228 N CYS A 14 4.742 -15.769 -14.992 1.00 23.42 N ATOM 229 CA CYS A 14 5.604 -15.852 -13.818 1.00 12.24 C ATOM 230 C CYS A 14 4.775 -15.954 -12.541 1.00 61.43 C ATOM 231 O CYS A 14 3.801 -15.228 -12.344 1.00 52.23 O ATOM 232 CB CYS A 14 6.523 -14.631 -13.747 1.00 35.22 C ATOM 233 SG CYS A 14 8.280 -15.036 -13.615 1.00 33.50 S ATOM 0 H CYS A 14 4.572 -14.820 -15.325 1.00 23.42 H new ATOM 0 HA CYS A 14 6.213 -16.752 -13.908 1.00 12.24 H new ATOM 0 HB2 CYS A 14 6.368 -14.021 -14.637 1.00 35.22 H new ATOM 0 HB3 CYS A 14 6.236 -14.023 -12.889 1.00 35.22 H new ATOM 0 HG CYS A 14 8.987 -13.957 -13.776 1.00 33.50 H new ATOM 239 N PRO A 15 5.168 -16.879 -11.653 1.00 23.20 N ATOM 240 CA PRO A 15 4.475 -17.100 -10.381 1.00 13.15 C ATOM 241 C PRO A 15 4.667 -15.942 -9.407 1.00 55.12 C ATOM 242 O PRO A 15 3.766 -15.610 -8.635 1.00 73.43 O ATOM 243 CB PRO A 15 5.130 -18.371 -9.835 1.00 62.11 C ATOM 244 CG PRO A 15 6.482 -18.399 -10.461 1.00 12.20 C ATOM 245 CD PRO A 15 6.321 -17.780 -11.822 1.00 74.31 C ATOM 0 HA PRO A 15 3.396 -17.184 -10.515 1.00 13.15 H new ATOM 0 HB2 PRO A 15 5.198 -18.346 -8.747 1.00 62.11 H new ATOM 0 HB3 PRO A 15 4.553 -19.258 -10.098 1.00 62.11 H new ATOM 0 HG2 PRO A 15 7.201 -17.841 -9.861 1.00 12.20 H new ATOM 0 HG3 PRO A 15 6.855 -19.420 -10.538 1.00 12.20 H new ATOM 0 HD2 PRO A 15 7.216 -17.235 -12.124 1.00 74.31 H new ATOM 0 HD3 PRO A 15 6.133 -18.534 -12.587 1.00 74.31 H new ATOM 253 N LEU A 16 5.845 -15.329 -9.449 1.00 34.53 N ATOM 254 CA LEU A 16 6.155 -14.207 -8.570 1.00 53.12 C ATOM 255 C LEU A 16 4.915 -13.354 -8.319 1.00 5.33 C ATOM 256 O LEU A 16 4.526 -13.128 -7.173 1.00 22.23 O ATOM 257 CB LEU A 16 7.264 -13.348 -9.180 1.00 1.03 C ATOM 258 CG LEU A 16 8.140 -14.030 -10.231 1.00 24.44 C ATOM 259 CD1 LEU A 16 9.068 -13.021 -10.889 1.00 72.04 C ATOM 260 CD2 LEU A 16 8.941 -15.163 -9.604 1.00 13.11 C ATOM 0 H LEU A 16 6.601 -15.590 -10.082 1.00 34.53 H new ATOM 0 HA LEU A 16 6.497 -14.608 -7.616 1.00 53.12 H new ATOM 0 HB2 LEU A 16 6.807 -12.468 -9.633 1.00 1.03 H new ATOM 0 HB3 LEU A 16 7.907 -12.994 -8.374 1.00 1.03 H new ATOM 0 HG LEU A 16 7.491 -14.451 -10.999 1.00 24.44 H new ATOM 0 HD11 LEU A 16 9.684 -13.525 -11.634 1.00 72.04 H new ATOM 0 HD12 LEU A 16 8.476 -12.244 -11.373 1.00 72.04 H new ATOM 0 HD13 LEU A 16 9.710 -12.570 -10.133 1.00 72.04 H new ATOM 0 HD21 LEU A 16 9.559 -15.637 -10.367 1.00 13.11 H new ATOM 0 HD22 LEU A 16 9.580 -14.764 -8.816 1.00 13.11 H new ATOM 0 HD23 LEU A 16 8.259 -15.900 -9.180 1.00 13.11 H new ATOM 272 N PHE A 17 4.298 -12.884 -9.398 1.00 4.54 N ATOM 273 CA PHE A 17 3.102 -12.056 -9.294 1.00 70.24 C ATOM 274 C PHE A 17 1.985 -12.603 -10.178 1.00 34.11 C ATOM 275 O PHE A 17 1.006 -11.912 -10.460 1.00 24.15 O ATOM 276 CB PHE A 17 3.419 -10.612 -9.689 1.00 21.20 C ATOM 277 CG PHE A 17 4.028 -9.807 -8.577 1.00 43.11 C ATOM 278 CD1 PHE A 17 5.152 -10.264 -7.908 1.00 31.22 C ATOM 279 CD2 PHE A 17 3.477 -8.593 -8.201 1.00 12.32 C ATOM 280 CE1 PHE A 17 5.715 -9.525 -6.884 1.00 63.54 C ATOM 281 CE2 PHE A 17 4.036 -7.849 -7.179 1.00 30.54 C ATOM 282 CZ PHE A 17 5.156 -8.317 -6.519 1.00 12.13 C ATOM 0 H PHE A 17 4.606 -13.062 -10.354 1.00 4.54 H new ATOM 0 HA PHE A 17 2.765 -12.076 -8.258 1.00 70.24 H new ATOM 0 HB2 PHE A 17 4.102 -10.618 -10.539 1.00 21.20 H new ATOM 0 HB3 PHE A 17 2.502 -10.124 -10.020 1.00 21.20 H new ATOM 0 HD1 PHE A 17 5.594 -11.209 -8.190 1.00 31.22 H new ATOM 0 HD2 PHE A 17 2.600 -8.224 -8.712 1.00 12.32 H new ATOM 0 HE1 PHE A 17 6.591 -9.893 -6.370 1.00 63.54 H new ATOM 0 HE2 PHE A 17 3.598 -6.903 -6.897 1.00 30.54 H new ATOM 0 HZ PHE A 17 5.593 -7.738 -5.719 1.00 12.13 H new ATOM 292 N GLY A 18 2.139 -13.850 -10.613 1.00 34.11 N ATOM 293 CA GLY A 18 1.136 -14.469 -11.460 1.00 64.34 C ATOM 294 C GLY A 18 1.147 -15.982 -11.360 1.00 53.34 C ATOM 295 O GLY A 18 0.329 -16.657 -11.985 1.00 61.22 O ATOM 0 H GLY A 18 2.940 -14.442 -10.394 1.00 34.11 H new ATOM 0 HA2 GLY A 18 0.150 -14.097 -11.182 1.00 64.34 H new ATOM 0 HA3 GLY A 18 1.308 -14.175 -12.495 1.00 64.34 H new