USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 1 VAL N :NH3+ 169:sc= -1.98 (180deg=-2.34) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.146 -0.002 0.267 1.00 40.23 N ATOM 2 CA VAL A 1 1.794 0.054 -1.038 1.00 73.24 C ATOM 3 C VAL A 1 2.767 -1.105 -1.219 1.00 24.35 C ATOM 4 O VAL A 1 2.696 -1.843 -2.201 1.00 53.52 O ATOM 5 CB VAL A 1 2.551 1.381 -1.233 1.00 73.12 C ATOM 6 CG1 VAL A 1 3.298 1.380 -2.558 1.00 54.32 C ATOM 7 CG2 VAL A 1 1.591 2.558 -1.154 1.00 15.24 C ATOM 0 H1 VAL A 1 0.636 0.888 0.440 1.00 40.23 H new ATOM 0 H2 VAL A 1 0.474 -0.796 0.287 1.00 40.23 H new ATOM 0 H3 VAL A 1 1.865 -0.138 1.006 1.00 40.23 H new ATOM 0 HA VAL A 1 1.005 -0.018 -1.786 1.00 73.24 H new ATOM 0 HB VAL A 1 3.282 1.483 -0.431 1.00 73.12 H new ATOM 0 HG11 VAL A 1 3.827 2.326 -2.678 1.00 54.32 H new ATOM 0 HG12 VAL A 1 4.015 0.559 -2.571 1.00 54.32 H new ATOM 0 HG13 VAL A 1 2.588 1.255 -3.376 1.00 54.32 H new ATOM 0 HG21 VAL A 1 2.143 3.488 -1.294 1.00 15.24 H new ATOM 0 HG22 VAL A 1 0.835 2.464 -1.934 1.00 15.24 H new ATOM 0 HG23 VAL A 1 1.106 2.567 -0.178 1.00 15.24 H new ATOM 17 N ALA A 2 3.677 -1.260 -0.262 1.00 64.44 N ATOM 18 CA ALA A 2 4.665 -2.332 -0.314 1.00 14.41 C ATOM 19 C ALA A 2 4.554 -3.239 0.907 1.00 62.03 C ATOM 20 O ALA A 2 4.378 -4.451 0.777 1.00 14.52 O ATOM 21 CB ALA A 2 6.067 -1.752 -0.418 1.00 5.12 C ATOM 0 H ALA A 2 3.751 -0.658 0.558 1.00 64.44 H new ATOM 0 HA ALA A 2 4.467 -2.934 -1.201 1.00 14.41 H new ATOM 0 HB1 ALA A 2 6.794 -2.563 -0.456 1.00 5.12 H new ATOM 0 HB2 ALA A 2 6.146 -1.151 -1.324 1.00 5.12 H new ATOM 0 HB3 ALA A 2 6.267 -1.126 0.451 1.00 5.12 H new ATOM 27 N ARG A 3 4.660 -2.645 2.091 1.00 20.50 N ATOM 28 CA ARG A 3 4.574 -3.401 3.335 1.00 70.22 C ATOM 29 C ARG A 3 3.421 -2.898 4.198 1.00 75.31 C ATOM 30 O ARG A 3 2.384 -3.551 4.308 1.00 33.22 O ATOM 31 CB ARG A 3 5.888 -3.298 4.111 1.00 63.41 C ATOM 32 CG ARG A 3 7.018 -4.115 3.506 1.00 22.51 C ATOM 33 CD ARG A 3 8.343 -3.372 3.577 1.00 70.21 C ATOM 34 NE ARG A 3 9.443 -4.250 3.967 1.00 11.14 N ATOM 35 CZ ARG A 3 10.647 -3.809 4.315 1.00 32.24 C ATOM 36 NH1 ARG A 3 10.904 -2.509 4.322 1.00 51.42 N ATOM 37 NH2 ARG A 3 11.596 -4.670 4.658 1.00 23.34 N ATOM 0 H ARG A 3 4.805 -1.643 2.215 1.00 20.50 H new ATOM 0 HA ARG A 3 4.389 -4.445 3.084 1.00 70.22 H new ATOM 0 HB2 ARG A 3 6.192 -2.252 4.158 1.00 63.41 H new ATOM 0 HB3 ARG A 3 5.721 -3.628 5.137 1.00 63.41 H new ATOM 0 HG2 ARG A 3 7.104 -5.065 4.033 1.00 22.51 H new ATOM 0 HG3 ARG A 3 6.785 -4.347 2.467 1.00 22.51 H new ATOM 0 HD2 ARG A 3 8.561 -2.927 2.606 1.00 70.21 H new ATOM 0 HD3 ARG A 3 8.262 -2.553 4.292 1.00 70.21 H new ATOM 0 HE ARG A 3 9.278 -5.257 3.973 1.00 11.14 H new ATOM 0 HH11 ARG A 3 10.176 -1.844 4.060 1.00 51.42 H new ATOM 0 HH12 ARG A 3 11.829 -2.173 4.590 1.00 51.42 H new ATOM 0 HH21 ARG A 3 11.402 -5.671 4.655 1.00 23.34 H new ATOM 0 HH22 ARG A 3 12.520 -4.331 4.925 1.00 23.34 H new ATOM 51 N GLY A 4 3.610 -1.732 4.809 1.00 73.51 N ATOM 52 CA GLY A 4 2.577 -1.162 5.655 1.00 64.24 C ATOM 53 C GLY A 4 2.074 0.170 5.136 1.00 11.34 C ATOM 54 O GLY A 4 1.224 0.805 5.760 1.00 13.25 O ATOM 0 H GLY A 4 4.459 -1.172 4.733 1.00 73.51 H new ATOM 0 HA2 GLY A 4 1.743 -1.860 5.725 1.00 64.24 H new ATOM 0 HA3 GLY A 4 2.969 -1.031 6.664 1.00 64.24 H new ATOM 58 N TRP A 5 2.600 0.596 3.994 1.00 63.33 N ATOM 59 CA TRP A 5 2.200 1.863 3.393 1.00 73.01 C ATOM 60 C TRP A 5 0.683 1.950 3.266 1.00 71.22 C ATOM 61 O TRP A 5 0.107 1.507 2.273 1.00 44.25 O ATOM 62 CB TRP A 5 2.849 2.027 2.018 1.00 64.00 C ATOM 63 CG TRP A 5 3.545 3.343 1.843 1.00 62.11 C ATOM 64 CD1 TRP A 5 4.661 3.587 1.094 1.00 73.13 C ATOM 65 CD2 TRP A 5 3.173 4.594 2.431 1.00 54.15 C ATOM 66 NE1 TRP A 5 5.004 4.915 1.180 1.00 31.42 N ATOM 67 CE2 TRP A 5 4.106 5.554 1.994 1.00 43.15 C ATOM 68 CE3 TRP A 5 2.140 4.998 3.281 1.00 21.44 C ATOM 69 CZ2 TRP A 5 4.037 6.890 2.381 1.00 71.32 C ATOM 70 CZ3 TRP A 5 2.073 6.323 3.665 1.00 12.41 C ATOM 71 CH2 TRP A 5 3.016 7.257 3.214 1.00 32.25 C ATOM 0 H TRP A 5 3.305 0.083 3.465 1.00 63.33 H new ATOM 0 HA TRP A 5 2.539 2.668 4.045 1.00 73.01 H new ATOM 0 HB2 TRP A 5 3.567 1.221 1.865 1.00 64.00 H new ATOM 0 HB3 TRP A 5 2.084 1.923 1.248 1.00 64.00 H new ATOM 0 HD1 TRP A 5 5.195 2.845 0.519 1.00 73.13 H new ATOM 0 HE1 TRP A 5 5.798 5.354 0.714 1.00 31.42 H new ATOM 0 HE3 TRP A 5 1.407 4.287 3.632 1.00 21.44 H new ATOM 0 HZ2 TRP A 5 4.764 7.611 2.036 1.00 71.32 H new ATOM 0 HZ3 TRP A 5 1.280 6.645 4.324 1.00 12.41 H new ATOM 0 HH2 TRP A 5 2.935 8.286 3.530 1.00 32.25 H new ATOM 82 N GLY A 6 0.040 2.524 4.278 1.00 30.45 N ATOM 83 CA GLY A 6 -1.405 2.658 4.259 1.00 21.32 C ATOM 84 C GLY A 6 -1.855 4.007 3.736 1.00 0.42 C ATOM 85 O GLY A 6 -2.236 4.134 2.572 1.00 5.03 O ATOM 0 H GLY A 6 0.494 2.899 5.111 1.00 30.45 H new ATOM 0 HA2 GLY A 6 -1.832 1.870 3.638 1.00 21.32 H new ATOM 0 HA3 GLY A 6 -1.793 2.515 5.267 1.00 21.32 H new ATOM 89 N ARG A 7 -1.813 5.018 4.598 1.00 14.12 N ATOM 90 CA ARG A 7 -2.223 6.364 4.217 1.00 10.43 C ATOM 91 C ARG A 7 -1.042 7.328 4.273 1.00 4.43 C ATOM 92 O ARG A 7 -0.451 7.664 3.247 1.00 41.44 O ATOM 93 CB ARG A 7 -3.342 6.859 5.135 1.00 34.23 C ATOM 94 CG ARG A 7 -4.714 6.314 4.771 1.00 22.24 C ATOM 95 CD ARG A 7 -5.799 7.362 4.965 1.00 21.51 C ATOM 96 NE ARG A 7 -6.458 7.705 3.708 1.00 14.22 N ATOM 97 CZ ARG A 7 -7.571 8.427 3.636 1.00 75.34 C ATOM 98 NH1 ARG A 7 -8.146 8.878 4.742 1.00 41.51 N ATOM 99 NH2 ARG A 7 -8.112 8.698 2.454 1.00 21.15 N ATOM 0 H ARG A 7 -1.499 4.930 5.565 1.00 14.12 H new ATOM 0 HA ARG A 7 -2.593 6.327 3.192 1.00 10.43 H new ATOM 0 HB2 ARG A 7 -3.109 6.577 6.162 1.00 34.23 H new ATOM 0 HB3 ARG A 7 -3.372 7.948 5.102 1.00 34.23 H new ATOM 0 HG2 ARG A 7 -4.711 5.980 3.733 1.00 22.24 H new ATOM 0 HG3 ARG A 7 -4.935 5.442 5.386 1.00 22.24 H new ATOM 0 HD2 ARG A 7 -6.540 6.990 5.673 1.00 21.51 H new ATOM 0 HD3 ARG A 7 -5.362 8.260 5.402 1.00 21.51 H new ATOM 0 HE ARG A 7 -6.041 7.372 2.838 1.00 14.22 H new ATOM 0 HH11 ARG A 7 -7.734 8.671 5.652 1.00 41.51 H new ATOM 0 HH12 ARG A 7 -9.000 9.432 4.683 1.00 41.51 H new ATOM 0 HH21 ARG A 7 -7.673 8.352 1.601 1.00 21.15 H new ATOM 0 HH22 ARG A 7 -8.966 9.252 2.399 1.00 21.15 H new ATOM 113 N LYS A 8 -0.702 7.771 5.479 1.00 33.24 N ATOM 114 CA LYS A 8 0.409 8.696 5.671 1.00 34.42 C ATOM 115 C LYS A 8 1.386 8.163 6.714 1.00 12.34 C ATOM 116 O LYS A 8 2.011 8.934 7.443 1.00 1.43 O ATOM 117 CB LYS A 8 -0.113 10.069 6.099 1.00 3.32 C ATOM 118 CG LYS A 8 -0.808 10.062 7.450 1.00 42.44 C ATOM 119 CD LYS A 8 -2.254 9.613 7.330 1.00 32.50 C ATOM 120 CE LYS A 8 -3.134 10.282 8.375 1.00 72.43 C ATOM 121 NZ LYS A 8 -3.477 11.681 7.997 1.00 21.23 N ATOM 0 H LYS A 8 -1.181 7.504 6.339 1.00 33.24 H new ATOM 0 HA LYS A 8 0.936 8.794 4.722 1.00 34.42 H new ATOM 0 HB2 LYS A 8 0.720 10.771 6.132 1.00 3.32 H new ATOM 0 HB3 LYS A 8 -0.809 10.435 5.344 1.00 3.32 H new ATOM 0 HG2 LYS A 8 -0.275 9.398 8.131 1.00 42.44 H new ATOM 0 HG3 LYS A 8 -0.771 11.061 7.885 1.00 42.44 H new ATOM 0 HD2 LYS A 8 -2.628 9.848 6.333 1.00 32.50 H new ATOM 0 HD3 LYS A 8 -2.311 8.530 7.444 1.00 32.50 H new ATOM 0 HE2 LYS A 8 -4.050 9.705 8.502 1.00 72.43 H new ATOM 0 HE3 LYS A 8 -2.621 10.281 9.337 1.00 72.43 H new ATOM 0 HZ1 LYS A 8 -4.077 12.102 8.734 1.00 21.23 H new ATOM 0 HZ2 LYS A 8 -2.604 12.238 7.901 1.00 21.23 H new ATOM 0 HZ3 LYS A 8 -3.989 11.680 7.092 1.00 21.23 H new ATOM 135 N CYS A 9 1.513 6.843 6.779 1.00 22.34 N ATOM 136 CA CYS A 9 2.415 6.208 7.733 1.00 25.45 C ATOM 137 C CYS A 9 3.452 5.351 7.014 1.00 30.30 C ATOM 138 O CYS A 9 3.372 4.122 6.994 1.00 3.34 O ATOM 139 CB CYS A 9 1.624 5.350 8.722 1.00 23.11 C ATOM 140 SG CYS A 9 0.251 6.217 9.518 1.00 64.14 S ATOM 0 H CYS A 9 1.003 6.191 6.183 1.00 22.34 H new ATOM 0 HA CYS A 9 2.936 6.994 8.280 1.00 25.45 H new ATOM 0 HB2 CYS A 9 1.234 4.477 8.198 1.00 23.11 H new ATOM 0 HB3 CYS A 9 2.303 4.983 9.492 1.00 23.11 H new ATOM 0 HG CYS A 9 -0.358 5.409 10.334 1.00 64.14 H new ATOM 146 N PRO A 10 4.448 6.012 6.407 1.00 42.25 N ATOM 147 CA PRO A 10 5.519 5.331 5.673 1.00 22.13 C ATOM 148 C PRO A 10 6.460 4.566 6.599 1.00 53.25 C ATOM 149 O PRO A 10 6.921 5.098 7.610 1.00 74.04 O ATOM 150 CB PRO A 10 6.263 6.478 4.984 1.00 34.13 C ATOM 151 CG PRO A 10 5.990 7.671 5.834 1.00 21.32 C ATOM 152 CD PRO A 10 4.606 7.476 6.389 1.00 1.12 C ATOM 0 HA PRO A 10 5.128 4.583 4.983 1.00 22.13 H new ATOM 0 HB2 PRO A 10 7.332 6.274 4.919 1.00 34.13 H new ATOM 0 HB3 PRO A 10 5.905 6.627 3.965 1.00 34.13 H new ATOM 0 HG2 PRO A 10 6.724 7.755 6.636 1.00 21.32 H new ATOM 0 HG3 PRO A 10 6.050 8.589 5.249 1.00 21.32 H new ATOM 0 HD2 PRO A 10 4.510 7.903 7.387 1.00 1.12 H new ATOM 0 HD3 PRO A 10 3.852 7.954 5.764 1.00 1.12 H new ATOM 160 N LEU A 11 6.741 3.317 6.247 1.00 62.42 N ATOM 161 CA LEU A 11 7.628 2.478 7.046 1.00 42.20 C ATOM 162 C LEU A 11 8.831 2.022 6.226 1.00 1.15 C ATOM 163 O LEU A 11 9.410 0.968 6.489 1.00 64.24 O ATOM 164 CB LEU A 11 6.869 1.262 7.579 1.00 21.21 C ATOM 165 CG LEU A 11 5.931 0.569 6.590 1.00 43.33 C ATOM 166 CD1 LEU A 11 5.712 -0.882 6.989 1.00 55.33 C ATOM 167 CD2 LEU A 11 4.604 1.308 6.506 1.00 13.45 C ATOM 0 H LEU A 11 6.368 2.862 5.414 1.00 62.42 H new ATOM 0 HA LEU A 11 7.988 3.071 7.887 1.00 42.20 H new ATOM 0 HB2 LEU A 11 7.596 0.531 7.932 1.00 21.21 H new ATOM 0 HB3 LEU A 11 6.285 1.574 8.445 1.00 21.21 H new ATOM 0 HG LEU A 11 6.396 0.587 5.604 1.00 43.33 H new ATOM 0 HD11 LEU A 11 5.042 -1.359 6.274 1.00 55.33 H new ATOM 0 HD12 LEU A 11 6.668 -1.406 6.996 1.00 55.33 H new ATOM 0 HD13 LEU A 11 5.269 -0.923 7.984 1.00 55.33 H new ATOM 0 HD21 LEU A 11 3.949 0.801 5.798 1.00 13.45 H new ATOM 0 HD22 LEU A 11 4.133 1.323 7.489 1.00 13.45 H new ATOM 0 HD23 LEU A 11 4.778 2.331 6.171 1.00 13.45 H new ATOM 179 N PHE A 12 9.203 2.824 5.234 1.00 0.23 N ATOM 180 CA PHE A 12 10.338 2.504 4.377 1.00 62.21 C ATOM 181 C PHE A 12 11.364 3.633 4.388 1.00 1.30 C ATOM 182 O PHE A 12 12.111 3.818 3.428 1.00 22.42 O ATOM 183 CB PHE A 12 9.865 2.243 2.945 1.00 5.21 C ATOM 184 CG PHE A 12 8.486 1.654 2.867 1.00 21.12 C ATOM 185 CD1 PHE A 12 7.377 2.402 3.229 1.00 64.01 C ATOM 186 CD2 PHE A 12 8.298 0.352 2.433 1.00 63.33 C ATOM 187 CE1 PHE A 12 6.107 1.863 3.158 1.00 34.10 C ATOM 188 CE2 PHE A 12 7.030 -0.193 2.359 1.00 0.53 C ATOM 189 CZ PHE A 12 5.933 0.564 2.724 1.00 71.54 C ATOM 0 H PHE A 12 8.735 3.700 5.004 1.00 0.23 H new ATOM 0 HA PHE A 12 10.812 1.603 4.766 1.00 62.21 H new ATOM 0 HB2 PHE A 12 9.883 3.180 2.388 1.00 5.21 H new ATOM 0 HB3 PHE A 12 10.568 1.568 2.456 1.00 5.21 H new ATOM 0 HD1 PHE A 12 7.507 3.418 3.571 1.00 64.01 H new ATOM 0 HD2 PHE A 12 9.152 -0.244 2.149 1.00 63.33 H new ATOM 0 HE1 PHE A 12 5.251 2.457 3.442 1.00 34.10 H new ATOM 0 HE2 PHE A 12 6.897 -1.209 2.017 1.00 0.53 H new ATOM 0 HZ PHE A 12 4.941 0.140 2.670 1.00 71.54 H new ATOM 199 N GLY A 13 11.393 4.388 5.483 1.00 62.34 N ATOM 200 CA GLY A 13 12.330 5.490 5.599 1.00 13.20 C ATOM 201 C GLY A 13 13.424 5.217 6.611 1.00 22.34 C ATOM 202 O GLY A 13 14.590 5.531 6.375 1.00 45.15 O ATOM 0 H GLY A 13 10.785 4.256 6.291 1.00 62.34 H new ATOM 0 HA2 GLY A 13 12.780 5.684 4.625 1.00 13.20 H new ATOM 0 HA3 GLY A 13 11.791 6.393 5.886 1.00 13.20 H new TER 206 GLY A 13