USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0289 (180deg=-0.246) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.0539 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 1.133 -2.343 -2.498 1.00 32.52 N ATOM 18 CA ALA A 2 0.224 -2.840 -3.523 1.00 74.40 C ATOM 19 C ALA A 2 -1.231 -2.666 -3.098 1.00 44.35 C ATOM 20 O ALA A 2 -1.646 -3.167 -2.054 1.00 14.44 O ATOM 21 CB ALA A 2 0.516 -4.303 -3.824 1.00 33.04 C ATOM 0 HA ALA A 2 0.383 -2.255 -4.429 1.00 74.40 H new ATOM 0 HB1 ALA A 2 -0.171 -4.661 -4.591 1.00 33.04 H new ATOM 0 HB2 ALA A 2 1.542 -4.404 -4.179 1.00 33.04 H new ATOM 0 HB3 ALA A 2 0.386 -4.894 -2.917 1.00 33.04 H new ATOM 27 N ARG A 3 -1.999 -1.952 -3.915 1.00 1.12 N ATOM 28 CA ARG A 3 -3.406 -1.710 -3.622 1.00 54.22 C ATOM 29 C ARG A 3 -4.097 -2.994 -3.174 1.00 33.32 C ATOM 30 O ARG A 3 -5.023 -2.963 -2.364 1.00 71.32 O ATOM 31 CB ARG A 3 -4.114 -1.140 -4.853 1.00 35.12 C ATOM 32 CG ARG A 3 -4.417 -2.181 -5.918 1.00 65.31 C ATOM 33 CD ARG A 3 -3.151 -2.635 -6.628 1.00 42.15 C ATOM 34 NE ARG A 3 -3.362 -2.815 -8.062 1.00 53.33 N ATOM 35 CZ ARG A 3 -3.446 -1.808 -8.925 1.00 12.23 C ATOM 36 NH1 ARG A 3 -3.337 -0.556 -8.501 1.00 24.45 N ATOM 37 NH2 ARG A 3 -3.640 -2.052 -10.215 1.00 5.24 N ATOM 0 H ARG A 3 -1.670 -1.532 -4.784 1.00 1.12 H new ATOM 0 HA ARG A 3 -3.463 -0.985 -2.810 1.00 54.22 H new ATOM 0 HB2 ARG A 3 -5.047 -0.670 -4.540 1.00 35.12 H new ATOM 0 HB3 ARG A 3 -3.493 -0.357 -5.289 1.00 35.12 H new ATOM 0 HG2 ARG A 3 -4.907 -3.040 -5.460 1.00 65.31 H new ATOM 0 HG3 ARG A 3 -5.115 -1.767 -6.645 1.00 65.31 H new ATOM 0 HD2 ARG A 3 -2.362 -1.900 -6.467 1.00 42.15 H new ATOM 0 HD3 ARG A 3 -2.807 -3.573 -6.192 1.00 42.15 H new ATOM 0 HE ARG A 3 -3.450 -3.766 -8.421 1.00 53.33 H new ATOM 0 HH11 ARG A 3 -3.188 -0.364 -7.510 1.00 24.45 H new ATOM 0 HH12 ARG A 3 -3.402 0.215 -9.166 1.00 24.45 H new ATOM 0 HH21 ARG A 3 -3.725 -3.013 -10.545 1.00 5.24 H new ATOM 0 HH22 ARG A 3 -3.704 -1.278 -10.876 1.00 5.24 H new ATOM 51 N GLY A 4 -3.640 -4.123 -3.707 1.00 31.41 N ATOM 52 CA GLY A 4 -4.226 -5.402 -3.350 1.00 62.54 C ATOM 53 C GLY A 4 -3.311 -6.235 -2.475 1.00 23.23 C ATOM 54 O GLY A 4 -2.367 -6.855 -2.965 1.00 21.11 O ATOM 0 H GLY A 4 -2.875 -4.175 -4.379 1.00 31.41 H new ATOM 0 HA2 GLY A 4 -5.168 -5.234 -2.828 1.00 62.54 H new ATOM 0 HA3 GLY A 4 -4.460 -5.957 -4.258 1.00 62.54 H new ATOM 58 N TRP A 5 -3.589 -6.249 -1.176 1.00 43.42 N ATOM 59 CA TRP A 5 -2.782 -7.010 -0.230 1.00 24.42 C ATOM 60 C TRP A 5 -3.637 -8.022 0.525 1.00 53.04 C ATOM 61 O TRP A 5 -3.654 -9.207 0.192 1.00 61.32 O ATOM 62 CB TRP A 5 -2.093 -6.068 0.759 1.00 60.31 C ATOM 63 CG TRP A 5 -0.846 -5.442 0.213 1.00 64.34 C ATOM 64 CD1 TRP A 5 -0.498 -4.123 0.269 1.00 54.31 C ATOM 65 CD2 TRP A 5 0.218 -6.110 -0.474 1.00 63.23 C ATOM 66 NE1 TRP A 5 0.717 -3.930 -0.342 1.00 4.02 N ATOM 67 CE2 TRP A 5 1.178 -5.134 -0.805 1.00 43.21 C ATOM 68 CE3 TRP A 5 0.455 -7.438 -0.840 1.00 54.13 C ATOM 69 CZ2 TRP A 5 2.353 -5.445 -1.485 1.00 31.33 C ATOM 70 CZ3 TRP A 5 1.621 -7.745 -1.515 1.00 73.50 C ATOM 71 CH2 TRP A 5 2.558 -6.753 -1.831 1.00 23.21 C ATOM 0 H TRP A 5 -4.367 -5.742 -0.754 1.00 43.42 H new ATOM 0 HA TRP A 5 -2.023 -7.552 -0.794 1.00 24.42 H new ATOM 0 HB2 TRP A 5 -2.790 -5.281 1.046 1.00 60.31 H new ATOM 0 HB3 TRP A 5 -1.846 -6.621 1.665 1.00 60.31 H new ATOM 0 HD1 TRP A 5 -1.091 -3.345 0.727 1.00 54.31 H new ATOM 0 HE1 TRP A 5 1.198 -3.035 -0.436 1.00 4.02 H new ATOM 0 HE3 TRP A 5 -0.260 -8.210 -0.600 1.00 54.13 H new ATOM 0 HZ2 TRP A 5 3.076 -4.681 -1.730 1.00 31.33 H new ATOM 0 HZ3 TRP A 5 1.813 -8.768 -1.804 1.00 73.50 H new ATOM 0 HH2 TRP A 5 3.460 -7.026 -2.358 1.00 23.21 H new ATOM 82 N LYS A 6 -4.348 -7.547 1.542 1.00 23.42 N ATOM 83 CA LYS A 6 -5.208 -8.410 2.344 1.00 43.03 C ATOM 84 C LYS A 6 -5.743 -9.570 1.511 1.00 61.34 C ATOM 85 O LYS A 6 -5.643 -10.731 1.909 1.00 11.33 O ATOM 86 CB LYS A 6 -6.373 -7.605 2.925 1.00 63.44 C ATOM 87 CG LYS A 6 -7.052 -6.700 1.911 1.00 23.14 C ATOM 88 CD LYS A 6 -8.028 -5.747 2.581 1.00 63.21 C ATOM 89 CE LYS A 6 -9.236 -6.486 3.136 1.00 51.13 C ATOM 90 NZ LYS A 6 -10.512 -5.805 2.783 1.00 15.53 N ATOM 0 H LYS A 6 -4.346 -6.569 1.831 1.00 23.42 H new ATOM 0 HA LYS A 6 -4.612 -8.817 3.161 1.00 43.03 H new ATOM 0 HB2 LYS A 6 -7.111 -8.294 3.336 1.00 63.44 H new ATOM 0 HB3 LYS A 6 -6.007 -6.998 3.753 1.00 63.44 H new ATOM 0 HG2 LYS A 6 -6.298 -6.129 1.369 1.00 23.14 H new ATOM 0 HG3 LYS A 6 -7.581 -7.307 1.176 1.00 23.14 H new ATOM 0 HD2 LYS A 6 -7.523 -5.215 3.388 1.00 63.21 H new ATOM 0 HD3 LYS A 6 -8.358 -4.997 1.862 1.00 63.21 H new ATOM 0 HE2 LYS A 6 -9.248 -7.505 2.748 1.00 51.13 H new ATOM 0 HE3 LYS A 6 -9.151 -6.559 4.220 1.00 51.13 H new ATOM 0 HZ1 LYS A 6 -11.312 -6.339 3.179 1.00 15.53 H new ATOM 0 HZ2 LYS A 6 -10.511 -4.842 3.175 1.00 15.53 H new ATOM 0 HZ3 LYS A 6 -10.606 -5.758 1.748 1.00 15.53 H new ATOM 104 N ARG A 7 -6.309 -9.249 0.352 1.00 32.20 N ATOM 105 CA ARG A 7 -6.860 -10.265 -0.537 1.00 25.30 C ATOM 106 C ARG A 7 -5.788 -10.797 -1.485 1.00 10.45 C ATOM 107 O ARG A 7 -5.393 -11.960 -1.403 1.00 74.05 O ATOM 108 CB ARG A 7 -8.028 -9.691 -1.341 1.00 65.41 C ATOM 109 CG ARG A 7 -9.309 -9.547 -0.536 1.00 63.31 C ATOM 110 CD ARG A 7 -10.049 -10.871 -0.425 1.00 25.32 C ATOM 111 NE ARG A 7 -11.226 -10.914 -1.288 1.00 30.53 N ATOM 112 CZ ARG A 7 -11.895 -12.029 -1.563 1.00 43.32 C ATOM 113 NH1 ARG A 7 -11.504 -13.185 -1.046 1.00 32.31 N ATOM 114 NH2 ARG A 7 -12.957 -11.987 -2.357 1.00 60.23 N ATOM 0 H ARG A 7 -6.398 -8.293 0.007 1.00 32.20 H new ATOM 0 HA ARG A 7 -7.221 -11.091 0.076 1.00 25.30 H new ATOM 0 HB2 ARG A 7 -7.743 -8.714 -1.733 1.00 65.41 H new ATOM 0 HB3 ARG A 7 -8.219 -10.335 -2.199 1.00 65.41 H new ATOM 0 HG2 ARG A 7 -9.073 -9.176 0.461 1.00 63.31 H new ATOM 0 HG3 ARG A 7 -9.955 -8.806 -1.007 1.00 63.31 H new ATOM 0 HD2 ARG A 7 -9.375 -11.686 -0.690 1.00 25.32 H new ATOM 0 HD3 ARG A 7 -10.352 -11.031 0.610 1.00 25.32 H new ATOM 0 HE ARG A 7 -11.552 -10.041 -1.702 1.00 30.53 H new ATOM 0 HH11 ARG A 7 -10.688 -13.221 -0.435 1.00 32.31 H new ATOM 0 HH12 ARG A 7 -12.019 -14.039 -1.259 1.00 32.31 H new ATOM 0 HH21 ARG A 7 -13.260 -11.099 -2.757 1.00 60.23 H new ATOM 0 HH22 ARG A 7 -13.470 -12.843 -2.568 1.00 60.23 H new ATOM 128 N LYS A 8 -5.321 -9.937 -2.383 1.00 52.53 N ATOM 129 CA LYS A 8 -4.295 -10.317 -3.347 1.00 31.34 C ATOM 130 C LYS A 8 -2.914 -10.314 -2.700 1.00 23.32 C ATOM 131 O LYS A 8 -2.461 -9.291 -2.186 1.00 45.45 O ATOM 132 CB LYS A 8 -4.311 -9.364 -4.544 1.00 34.22 C ATOM 133 CG LYS A 8 -5.695 -9.152 -5.133 1.00 40.14 C ATOM 134 CD LYS A 8 -6.333 -10.468 -5.547 1.00 1.43 C ATOM 135 CE LYS A 8 -5.528 -11.159 -6.637 1.00 32.15 C ATOM 136 NZ LYS A 8 -5.415 -10.319 -7.861 1.00 13.44 N ATOM 0 H LYS A 8 -5.637 -8.971 -2.464 1.00 52.53 H new ATOM 0 HA LYS A 8 -4.514 -11.327 -3.693 1.00 31.34 H new ATOM 0 HB2 LYS A 8 -3.905 -8.401 -4.236 1.00 34.22 H new ATOM 0 HB3 LYS A 8 -3.652 -9.756 -5.319 1.00 34.22 H new ATOM 0 HG2 LYS A 8 -6.330 -8.653 -4.401 1.00 40.14 H new ATOM 0 HG3 LYS A 8 -5.626 -8.492 -5.998 1.00 40.14 H new ATOM 0 HD2 LYS A 8 -6.412 -11.124 -4.680 1.00 1.43 H new ATOM 0 HD3 LYS A 8 -7.347 -10.286 -5.902 1.00 1.43 H new ATOM 0 HE2 LYS A 8 -4.531 -11.389 -6.261 1.00 32.15 H new ATOM 0 HE3 LYS A 8 -6.000 -12.108 -6.890 1.00 32.15 H new ATOM 0 HZ1 LYS A 8 -5.074 -10.902 -8.652 1.00 13.44 H new ATOM 0 HZ2 LYS A 8 -6.347 -9.924 -8.099 1.00 13.44 H new ATOM 0 HZ3 LYS A 8 -4.744 -9.543 -7.689 1.00 13.44 H new ATOM 150 N CYS A 9 -2.249 -11.464 -2.729 1.00 73.23 N ATOM 151 CA CYS A 9 -0.919 -11.594 -2.146 1.00 45.52 C ATOM 152 C CYS A 9 0.099 -12.015 -3.201 1.00 51.35 C ATOM 153 O CYS A 9 0.609 -13.135 -3.195 1.00 71.32 O ATOM 154 CB CYS A 9 -0.936 -12.610 -1.003 1.00 54.43 C ATOM 155 SG CYS A 9 -1.712 -14.186 -1.430 1.00 22.45 S ATOM 0 H CYS A 9 -2.610 -12.320 -3.150 1.00 73.23 H new ATOM 0 HA CYS A 9 -0.626 -10.621 -1.752 1.00 45.52 H new ATOM 0 HB2 CYS A 9 0.089 -12.797 -0.682 1.00 54.43 H new ATOM 0 HB3 CYS A 9 -1.463 -12.176 -0.153 1.00 54.43 H new ATOM 0 HG CYS A 9 -1.676 -14.980 -0.401 1.00 22.45 H new ATOM 161 N PRO A 10 0.401 -11.097 -4.132 1.00 2.02 N ATOM 162 CA PRO A 10 1.359 -11.351 -5.212 1.00 2.40 C ATOM 163 C PRO A 10 2.793 -11.450 -4.703 1.00 63.24 C ATOM 164 O PRO A 10 3.514 -12.395 -5.028 1.00 32.22 O ATOM 165 CB PRO A 10 1.198 -10.131 -6.123 1.00 3.24 C ATOM 166 CG PRO A 10 0.689 -9.054 -5.227 1.00 62.33 C ATOM 167 CD PRO A 10 -0.168 -9.741 -4.200 1.00 54.25 C ATOM 0 HA PRO A 10 1.168 -12.301 -5.711 1.00 2.40 H new ATOM 0 HB2 PRO A 10 2.147 -9.850 -6.580 1.00 3.24 H new ATOM 0 HB3 PRO A 10 0.500 -10.333 -6.936 1.00 3.24 H new ATOM 0 HG2 PRO A 10 1.512 -8.519 -4.754 1.00 62.33 H new ATOM 0 HG3 PRO A 10 0.112 -8.319 -5.789 1.00 62.33 H new ATOM 0 HD2 PRO A 10 -0.121 -9.237 -3.235 1.00 54.25 H new ATOM 0 HD3 PRO A 10 -1.216 -9.760 -4.499 1.00 54.25 H new ATOM 175 N LEU A 11 3.202 -10.471 -3.905 1.00 2.42 N ATOM 176 CA LEU A 11 4.551 -10.448 -3.350 1.00 63.23 C ATOM 177 C LEU A 11 4.524 -10.668 -1.841 1.00 55.31 C ATOM 178 O LEU A 11 4.798 -11.766 -1.358 1.00 21.31 O ATOM 179 CB LEU A 11 5.234 -9.117 -3.671 1.00 73.21 C ATOM 180 CG LEU A 11 4.403 -8.113 -4.471 1.00 44.11 C ATOM 181 CD1 LEU A 11 5.026 -6.727 -4.399 1.00 24.45 C ATOM 182 CD2 LEU A 11 4.269 -8.564 -5.918 1.00 64.31 C ATOM 0 H LEU A 11 2.619 -9.682 -3.627 1.00 2.42 H new ATOM 0 HA LEU A 11 5.118 -11.259 -3.806 1.00 63.23 H new ATOM 0 HB2 LEU A 11 5.530 -8.648 -2.733 1.00 73.21 H new ATOM 0 HB3 LEU A 11 6.149 -9.325 -4.226 1.00 73.21 H new ATOM 0 HG LEU A 11 3.406 -8.065 -4.032 1.00 44.11 H new ATOM 0 HD11 LEU A 11 4.421 -6.026 -4.974 1.00 24.45 H new ATOM 0 HD12 LEU A 11 5.070 -6.401 -3.360 1.00 24.45 H new ATOM 0 HD13 LEU A 11 6.034 -6.759 -4.812 1.00 24.45 H new ATOM 0 HD21 LEU A 11 3.675 -7.837 -6.472 1.00 64.31 H new ATOM 0 HD22 LEU A 11 5.259 -8.642 -6.368 1.00 64.31 H new ATOM 0 HD23 LEU A 11 3.778 -9.536 -5.952 1.00 64.31 H new ATOM 194 N PHE A 12 4.188 -9.616 -1.102 1.00 1.25 N ATOM 195 CA PHE A 12 4.123 -9.694 0.353 1.00 11.32 C ATOM 196 C PHE A 12 2.731 -9.322 0.856 1.00 41.41 C ATOM 197 O PHE A 12 2.473 -8.171 1.208 1.00 61.33 O ATOM 198 CB PHE A 12 5.168 -8.770 0.982 1.00 63.10 C ATOM 199 CG PHE A 12 5.806 -7.830 -0.001 1.00 10.14 C ATOM 200 CD1 PHE A 12 5.216 -6.612 -0.298 1.00 33.24 C ATOM 201 CD2 PHE A 12 6.996 -8.164 -0.628 1.00 35.34 C ATOM 202 CE1 PHE A 12 5.800 -5.744 -1.201 1.00 21.40 C ATOM 203 CE2 PHE A 12 7.585 -7.301 -1.531 1.00 53.54 C ATOM 204 CZ PHE A 12 6.986 -6.090 -1.819 1.00 53.34 C ATOM 0 H PHE A 12 3.957 -8.700 -1.486 1.00 1.25 H new ATOM 0 HA PHE A 12 4.334 -10.722 0.646 1.00 11.32 H new ATOM 0 HB2 PHE A 12 4.697 -8.189 1.775 1.00 63.10 H new ATOM 0 HB3 PHE A 12 5.944 -9.377 1.449 1.00 63.10 H new ATOM 0 HD1 PHE A 12 4.288 -6.338 0.182 1.00 33.24 H new ATOM 0 HD2 PHE A 12 7.468 -9.110 -0.408 1.00 35.34 H new ATOM 0 HE1 PHE A 12 5.330 -4.797 -1.423 1.00 21.40 H new ATOM 0 HE2 PHE A 12 8.513 -7.573 -2.012 1.00 53.54 H new ATOM 0 HZ PHE A 12 7.444 -5.415 -2.526 1.00 53.34 H new ATOM 214 N GLY A 13 1.837 -10.305 0.886 1.00 55.01 N ATOM 215 CA GLY A 13 0.482 -10.062 1.346 1.00 52.32 C ATOM 216 C GLY A 13 0.321 -10.310 2.832 1.00 11.15 C ATOM 217 O GLY A 13 -0.796 -10.326 3.350 1.00 52.31 O ATOM 0 H GLY A 13 2.027 -11.266 0.600 1.00 55.01 H new ATOM 0 HA2 GLY A 13 0.204 -9.032 1.120 1.00 52.32 H new ATOM 0 HA3 GLY A 13 -0.206 -10.705 0.797 1.00 52.32 H new ATOM 221 N LYS A 14 1.439 -10.506 3.522 1.00 23.34 N ATOM 222 CA LYS A 14 1.419 -10.756 4.959 1.00 40.22 C ATOM 223 C LYS A 14 1.123 -9.473 5.730 1.00 74.44 C ATOM 224 O LYS A 14 0.298 -9.463 6.642 1.00 11.14 O ATOM 225 CB LYS A 14 2.758 -11.340 5.415 1.00 41.32 C ATOM 226 CG LYS A 14 3.173 -12.582 4.647 1.00 70.55 C ATOM 227 CD LYS A 14 4.680 -12.647 4.462 1.00 52.33 C ATOM 228 CE LYS A 14 5.061 -13.560 3.307 1.00 43.35 C ATOM 229 NZ LYS A 14 6.060 -14.586 3.717 1.00 52.54 N ATOM 0 H LYS A 14 2.372 -10.497 3.109 1.00 23.34 H new ATOM 0 HA LYS A 14 0.627 -11.475 5.166 1.00 40.22 H new ATOM 0 HB2 LYS A 14 3.532 -10.580 5.306 1.00 41.32 H new ATOM 0 HB3 LYS A 14 2.696 -11.583 6.476 1.00 41.32 H new ATOM 0 HG2 LYS A 14 2.832 -13.470 5.179 1.00 70.55 H new ATOM 0 HG3 LYS A 14 2.685 -12.588 3.672 1.00 70.55 H new ATOM 0 HD2 LYS A 14 5.069 -11.645 4.279 1.00 52.33 H new ATOM 0 HD3 LYS A 14 5.145 -13.006 5.380 1.00 52.33 H new ATOM 0 HE2 LYS A 14 4.168 -14.055 2.925 1.00 43.35 H new ATOM 0 HE3 LYS A 14 5.468 -12.963 2.491 1.00 43.35 H new ATOM 0 HZ1 LYS A 14 6.294 -15.188 2.902 1.00 52.54 H new ATOM 0 HZ2 LYS A 14 6.922 -14.114 4.057 1.00 52.54 H new ATOM 0 HZ3 LYS A 14 5.663 -15.173 4.478 1.00 52.54 H new