USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 6 THR OG1 : rot -33:sc= 1.17 USER MOD Set 1.2: A 8 SER OG : rot -36:sc=-0.00357 USER MOD Single : A 2 HIS : no HD1:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0163 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -5.098 3.308 -0.261 1.00 30.03 N ATOM 9 CA HIS A 2 -4.774 3.030 -1.656 1.00 63.33 C ATOM 10 C HIS A 2 -3.478 2.232 -1.765 1.00 34.51 C ATOM 11 O HIS A 2 -2.967 1.721 -0.768 1.00 4.30 O ATOM 12 CB HIS A 2 -4.650 4.335 -2.442 1.00 21.45 C ATOM 13 CG HIS A 2 -5.418 4.335 -3.728 1.00 21.43 C ATOM 14 ND1 HIS A 2 -4.869 4.717 -4.934 1.00 41.54 N ATOM 15 CD2 HIS A 2 -6.702 3.993 -3.994 1.00 53.44 C ATOM 16 CE1 HIS A 2 -5.781 4.613 -5.884 1.00 1.44 C ATOM 17 NE2 HIS A 2 -6.901 4.176 -5.340 1.00 13.14 N ATOM 0 HA HIS A 2 -5.583 2.435 -2.079 1.00 63.33 H new ATOM 0 HB2 HIS A 2 -4.999 5.159 -1.820 1.00 21.45 H new ATOM 0 HB3 HIS A 2 -3.598 4.522 -2.657 1.00 21.45 H new ATOM 0 HD2 HIS A 2 -7.433 3.642 -3.280 1.00 53.44 H new ATOM 0 HE1 HIS A 2 -5.635 4.846 -6.928 1.00 1.44 H new ATOM 0 HE2 HIS A 2 -7.774 4.002 -5.839 1.00 13.14 H new ATOM 25 N CYS A 3 -2.954 2.129 -2.981 1.00 4.43 N ATOM 26 CA CYS A 3 -1.719 1.392 -3.222 1.00 15.32 C ATOM 27 C CYS A 3 -0.539 2.346 -3.382 1.00 40.53 C ATOM 28 O CYS A 3 -0.420 3.035 -4.395 1.00 41.54 O ATOM 29 CB CYS A 3 -1.856 0.517 -4.469 1.00 65.31 C ATOM 30 SG CYS A 3 -3.270 -0.631 -4.421 1.00 63.54 S ATOM 0 H CYS A 3 -3.365 2.547 -3.816 1.00 4.43 H new ATOM 0 HA CYS A 3 -1.532 0.753 -2.359 1.00 15.32 H new ATOM 0 HB2 CYS A 3 -1.954 1.161 -5.343 1.00 65.31 H new ATOM 0 HB3 CYS A 3 -0.939 -0.058 -4.599 1.00 65.31 H new ATOM 35 N ILE A 4 0.329 2.379 -2.376 1.00 4.45 N ATOM 36 CA ILE A 4 1.500 3.247 -2.407 1.00 10.13 C ATOM 37 C ILE A 4 2.759 2.486 -2.004 1.00 11.01 C ATOM 38 O ILE A 4 2.701 1.435 -1.365 1.00 53.41 O ATOM 39 CB ILE A 4 1.326 4.460 -1.475 1.00 1.52 C ATOM 40 CG1 ILE A 4 0.495 4.074 -0.249 1.00 3.11 C ATOM 41 CG2 ILE A 4 0.673 5.613 -2.223 1.00 12.45 C ATOM 42 CD1 ILE A 4 -0.995 4.235 -0.455 1.00 43.40 C ATOM 0 H ILE A 4 0.244 1.815 -1.530 1.00 4.45 H new ATOM 0 HA ILE A 4 1.605 3.600 -3.433 1.00 10.13 H new ATOM 0 HB ILE A 4 2.310 4.783 -1.136 1.00 1.52 H new ATOM 0 HG12 ILE A 4 0.708 3.037 0.013 1.00 3.11 H new ATOM 0 HG13 ILE A 4 0.805 4.686 0.598 1.00 3.11 H new ATOM 0 HG21 ILE A 4 0.557 6.463 -1.551 1.00 12.45 H new ATOM 0 HG22 ILE A 4 1.300 5.901 -3.067 1.00 12.45 H new ATOM 0 HG23 ILE A 4 -0.306 5.302 -2.588 1.00 12.45 H new ATOM 0 HD11 ILE A 4 -1.522 3.944 0.454 1.00 43.40 H new ATOM 0 HD12 ILE A 4 -1.220 5.276 -0.687 1.00 43.40 H new ATOM 0 HD13 ILE A 4 -1.319 3.601 -1.281 1.00 43.40 H new ATOM 54 N PRO A 5 3.925 3.029 -2.383 1.00 62.12 N ATOM 55 CA PRO A 5 5.221 2.419 -2.070 1.00 70.20 C ATOM 56 C PRO A 5 5.555 2.500 -0.584 1.00 1.33 C ATOM 57 O PRO A 5 5.151 3.437 0.105 1.00 11.35 O ATOM 58 CB PRO A 5 6.212 3.254 -2.886 1.00 21.23 C ATOM 59 CG PRO A 5 5.542 4.572 -3.064 1.00 34.40 C ATOM 60 CD PRO A 5 4.069 4.280 -3.147 1.00 24.03 C ATOM 0 HA PRO A 5 5.240 1.356 -2.309 1.00 70.20 H new ATOM 0 HB2 PRO A 5 7.163 3.361 -2.364 1.00 21.23 H new ATOM 0 HB3 PRO A 5 6.426 2.786 -3.847 1.00 21.23 H new ATOM 0 HG2 PRO A 5 5.761 5.237 -2.229 1.00 34.40 H new ATOM 0 HG3 PRO A 5 5.893 5.069 -3.968 1.00 34.40 H new ATOM 0 HD2 PRO A 5 3.475 5.085 -2.715 1.00 24.03 H new ATOM 0 HD3 PRO A 5 3.741 4.160 -4.179 1.00 24.03 H new ATOM 68 N THR A 6 6.296 1.510 -0.095 1.00 43.53 N ATOM 69 CA THR A 6 6.684 1.468 1.309 1.00 51.12 C ATOM 70 C THR A 6 8.084 0.889 1.476 1.00 1.21 C ATOM 71 O THR A 6 8.783 0.632 0.495 1.00 2.14 O ATOM 72 CB THR A 6 5.693 0.633 2.141 1.00 13.15 C ATOM 73 OG1 THR A 6 5.923 -0.764 1.920 1.00 71.05 O ATOM 74 CG2 THR A 6 4.256 0.978 1.779 1.00 44.04 C ATOM 0 H THR A 6 6.639 0.727 -0.651 1.00 43.53 H new ATOM 0 HA THR A 6 6.674 2.496 1.670 1.00 51.12 H new ATOM 0 HB THR A 6 5.852 0.866 3.194 1.00 13.15 H new ATOM 0 HG1 THR A 6 6.222 -0.904 0.997 1.00 71.05 H new ATOM 0 HG21 THR A 6 3.575 0.375 2.380 1.00 44.04 H new ATOM 0 HG22 THR A 6 4.075 2.035 1.975 1.00 44.04 H new ATOM 0 HG23 THR A 6 4.087 0.771 0.722 1.00 44.04 H new ATOM 82 N THR A 7 8.491 0.686 2.726 1.00 5.21 N ATOM 83 CA THR A 7 9.809 0.137 3.021 1.00 31.32 C ATOM 84 C THR A 7 9.951 -1.277 2.471 1.00 2.50 C ATOM 85 O THR A 7 11.026 -1.674 2.020 1.00 62.24 O ATOM 86 CB THR A 7 10.082 0.116 4.536 1.00 71.44 C ATOM 87 OG1 THR A 7 8.903 -0.287 5.241 1.00 74.22 O ATOM 88 CG2 THR A 7 10.527 1.487 5.025 1.00 72.21 C ATOM 0 H THR A 7 7.927 0.894 3.550 1.00 5.21 H new ATOM 0 HA THR A 7 10.538 0.787 2.537 1.00 31.32 H new ATOM 0 HB THR A 7 10.882 -0.599 4.728 1.00 71.44 H new ATOM 0 HG1 THR A 7 9.086 -0.299 6.204 1.00 74.22 H new ATOM 0 HG21 THR A 7 10.714 1.448 6.098 1.00 72.21 H new ATOM 0 HG22 THR A 7 11.441 1.779 4.508 1.00 72.21 H new ATOM 0 HG23 THR A 7 9.745 2.218 4.820 1.00 72.21 H new ATOM 96 N SER A 8 8.860 -2.036 2.512 1.00 25.14 N ATOM 97 CA SER A 8 8.865 -3.408 2.019 1.00 13.12 C ATOM 98 C SER A 8 8.442 -3.462 0.555 1.00 32.44 C ATOM 99 O SER A 8 8.401 -4.532 -0.052 1.00 23.21 O ATOM 100 CB SER A 8 7.932 -4.279 2.864 1.00 72.32 C ATOM 101 OG SER A 8 6.573 -3.979 2.596 1.00 33.41 O ATOM 0 H SER A 8 7.962 -1.724 2.881 1.00 25.14 H new ATOM 0 HA SER A 8 9.882 -3.792 2.099 1.00 13.12 H new ATOM 0 HB2 SER A 8 8.123 -5.332 2.655 1.00 72.32 H new ATOM 0 HB3 SER A 8 8.141 -4.121 3.922 1.00 72.32 H new ATOM 0 HG SER A 8 6.477 -3.018 2.428 1.00 33.41 H new ATOM 107 N GLY A 9 8.125 -2.300 -0.006 1.00 63.14 N ATOM 108 CA GLY A 9 7.708 -2.234 -1.395 1.00 2.41 C ATOM 109 C GLY A 9 6.298 -1.703 -1.553 1.00 60.24 C ATOM 110 O GLY A 9 5.726 -1.119 -0.633 1.00 35.33 O ATOM 0 H GLY A 9 8.149 -1.402 0.477 1.00 63.14 H new ATOM 0 HA2 GLY A 9 8.397 -1.596 -1.948 1.00 2.41 H new ATOM 0 HA3 GLY A 9 7.770 -3.228 -1.837 1.00 2.41 H new ATOM 114 N PRO A 10 5.717 -1.902 -2.745 1.00 24.42 N ATOM 115 CA PRO A 10 4.358 -1.444 -3.049 1.00 32.31 C ATOM 116 C PRO A 10 3.297 -2.234 -2.289 1.00 60.42 C ATOM 117 O PRO A 10 3.133 -3.435 -2.503 1.00 55.41 O ATOM 118 CB PRO A 10 4.229 -1.688 -4.555 1.00 41.50 C ATOM 119 CG PRO A 10 5.197 -2.783 -4.845 1.00 13.24 C ATOM 120 CD PRO A 10 6.340 -2.590 -3.888 1.00 54.22 C ATOM 0 HA PRO A 10 4.203 -0.405 -2.757 1.00 32.31 H new ATOM 0 HB2 PRO A 10 3.213 -1.976 -4.824 1.00 41.50 H new ATOM 0 HB3 PRO A 10 4.466 -0.789 -5.124 1.00 41.50 H new ATOM 0 HG2 PRO A 10 4.734 -3.760 -4.707 1.00 13.24 H new ATOM 0 HG3 PRO A 10 5.541 -2.736 -5.878 1.00 13.24 H new ATOM 0 HD2 PRO A 10 6.781 -3.542 -3.592 1.00 54.22 H new ATOM 0 HD3 PRO A 10 7.138 -1.993 -4.330 1.00 54.22 H new ATOM 128 N ILE A 11 2.578 -1.550 -1.404 1.00 5.22 N ATOM 129 CA ILE A 11 1.532 -2.188 -0.616 1.00 10.12 C ATOM 130 C ILE A 11 0.154 -1.661 -1.001 1.00 53.33 C ATOM 131 O ILE A 11 -0.052 -0.452 -1.110 1.00 50.34 O ATOM 132 CB ILE A 11 1.751 -1.968 0.892 1.00 75.13 C ATOM 133 CG1 ILE A 11 3.115 -2.516 1.318 1.00 51.33 C ATOM 134 CG2 ILE A 11 0.637 -2.627 1.692 1.00 15.13 C ATOM 135 CD1 ILE A 11 3.422 -2.302 2.784 1.00 31.24 C ATOM 0 H ILE A 11 2.701 -0.555 -1.216 1.00 5.22 H new ATOM 0 HA ILE A 11 1.582 -3.256 -0.830 1.00 10.12 H new ATOM 0 HB ILE A 11 1.732 -0.897 1.093 1.00 75.13 H new ATOM 0 HG12 ILE A 11 3.153 -3.583 1.099 1.00 51.33 H new ATOM 0 HG13 ILE A 11 3.892 -2.040 0.719 1.00 51.33 H new ATOM 0 HG21 ILE A 11 0.807 -2.462 2.756 1.00 15.13 H new ATOM 0 HG22 ILE A 11 -0.322 -2.194 1.406 1.00 15.13 H new ATOM 0 HG23 ILE A 11 0.627 -3.698 1.488 1.00 15.13 H new ATOM 0 HD11 ILE A 11 4.404 -2.715 3.014 1.00 31.24 H new ATOM 0 HD12 ILE A 11 3.417 -1.235 3.005 1.00 31.24 H new ATOM 0 HD13 ILE A 11 2.667 -2.802 3.391 1.00 31.24 H new ATOM 147 N CYS A 12 -0.789 -2.575 -1.202 1.00 4.04 N ATOM 148 CA CYS A 12 -2.148 -2.204 -1.574 1.00 74.32 C ATOM 149 C CYS A 12 -3.081 -2.281 -0.369 1.00 75.14 C ATOM 150 O CYS A 12 -3.117 -3.287 0.339 1.00 32.03 O ATOM 151 CB CYS A 12 -2.663 -3.115 -2.689 1.00 3.14 C ATOM 152 SG CYS A 12 -2.315 -2.504 -4.369 1.00 64.30 S ATOM 0 H CYS A 12 -0.636 -3.580 -1.113 1.00 4.04 H new ATOM 0 HA CYS A 12 -2.130 -1.176 -1.935 1.00 74.32 H new ATOM 0 HB2 CYS A 12 -2.215 -4.102 -2.573 1.00 3.14 H new ATOM 0 HB3 CYS A 12 -3.740 -3.238 -2.575 1.00 3.14 H new ATOM 157 N LEU A 13 -3.835 -1.210 -0.142 1.00 40.21 N ATOM 158 CA LEU A 13 -4.769 -1.154 0.978 1.00 5.01 C ATOM 159 C LEU A 13 -6.209 -1.078 0.482 1.00 65.01 C ATOM 160 O LEU A 13 -6.491 -0.456 -0.543 1.00 12.13 O ATOM 161 CB LEU A 13 -4.459 0.051 1.867 1.00 41.31 C ATOM 162 CG LEU A 13 -3.554 -0.218 3.071 1.00 24.32 C ATOM 163 CD1 LEU A 13 -3.292 1.068 3.838 1.00 14.03 C ATOM 164 CD2 LEU A 13 -4.174 -1.268 3.980 1.00 51.23 C ATOM 0 H LEU A 13 -3.818 -0.369 -0.719 1.00 40.21 H new ATOM 0 HA LEU A 13 -4.653 -2.067 1.562 1.00 5.01 H new ATOM 0 HB2 LEU A 13 -3.993 0.821 1.252 1.00 41.31 H new ATOM 0 HB3 LEU A 13 -5.401 0.461 2.230 1.00 41.31 H new ATOM 0 HG LEU A 13 -2.600 -0.600 2.707 1.00 24.32 H new ATOM 0 HD11 LEU A 13 -2.647 0.858 4.691 1.00 14.03 H new ATOM 0 HD12 LEU A 13 -2.804 1.789 3.183 1.00 14.03 H new ATOM 0 HD13 LEU A 13 -4.237 1.480 4.191 1.00 14.03 H new ATOM 0 HD21 LEU A 13 -3.517 -1.447 4.831 1.00 51.23 H new ATOM 0 HD22 LEU A 13 -5.142 -0.915 4.337 1.00 51.23 H new ATOM 0 HD23 LEU A 13 -4.309 -2.196 3.425 1.00 51.23 H new ATOM 176 N ARG A 14 -7.117 -1.713 1.216 1.00 3.20 N ATOM 177 CA ARG A 14 -8.529 -1.716 0.851 1.00 43.15 C ATOM 178 C ARG A 14 -9.286 -0.622 1.600 1.00 0.24 C ATOM 179 O ARG A 14 -10.484 -0.746 1.852 1.00 34.33 O ATOM 180 CB ARG A 14 -9.151 -3.080 1.151 1.00 73.30 C ATOM 181 CG ARG A 14 -8.407 -4.243 0.515 1.00 74.10 C ATOM 182 CD ARG A 14 -8.267 -4.059 -0.988 1.00 15.10 C ATOM 183 NE ARG A 14 -7.608 -5.199 -1.619 1.00 72.14 N ATOM 184 CZ ARG A 14 -7.215 -5.210 -2.888 1.00 22.43 C ATOM 185 NH1 ARG A 14 -7.415 -4.148 -3.657 1.00 1.13 N ATOM 186 NH2 ARG A 14 -6.622 -6.285 -3.391 1.00 44.31 N ATOM 0 H ARG A 14 -6.900 -2.232 2.067 1.00 3.20 H new ATOM 0 HA ARG A 14 -8.604 -1.518 -0.218 1.00 43.15 H new ATOM 0 HB2 ARG A 14 -9.181 -3.226 2.231 1.00 73.30 H new ATOM 0 HB3 ARG A 14 -10.183 -3.084 0.800 1.00 73.30 H new ATOM 0 HG2 ARG A 14 -7.419 -4.334 0.965 1.00 74.10 H new ATOM 0 HG3 ARG A 14 -8.938 -5.172 0.721 1.00 74.10 H new ATOM 0 HD2 ARG A 14 -9.254 -3.920 -1.430 1.00 15.10 H new ATOM 0 HD3 ARG A 14 -7.697 -3.153 -1.191 1.00 15.10 H new ATOM 0 HE ARG A 14 -7.440 -6.032 -1.055 1.00 72.14 H new ATOM 0 HH11 ARG A 14 -7.872 -3.320 -3.274 1.00 1.13 H new ATOM 0 HH12 ARG A 14 -7.112 -4.159 -4.631 1.00 1.13 H new ATOM 0 HH21 ARG A 14 -6.467 -7.104 -2.803 1.00 44.31 H new ATOM 0 HH22 ARG A 14 -6.321 -6.292 -4.365 1.00 44.31 H new ATOM 200 N ASP A 15 -8.578 0.445 1.952 1.00 33.11 N ATOM 201 CA ASP A 15 -9.184 1.560 2.672 1.00 3.52 C ATOM 202 C ASP A 15 -8.583 2.888 2.220 1.00 4.42 C ATOM 203 O ASP A 15 -9.290 3.888 2.093 1.00 1.25 O ATOM 204 CB ASP A 15 -8.992 1.386 4.180 1.00 21.53 C ATOM 205 CG ASP A 15 -9.622 2.511 4.977 1.00 1.14 C ATOM 206 OD1 ASP A 15 -9.148 3.661 4.857 1.00 54.50 O ATOM 207 OD2 ASP A 15 -10.589 2.242 5.719 1.00 65.45 O ATOM 0 H ASP A 15 -7.585 0.562 1.751 1.00 33.11 H new ATOM 0 HA ASP A 15 -10.251 1.569 2.448 1.00 3.52 H new ATOM 0 HB2 ASP A 15 -9.427 0.436 4.492 1.00 21.53 H new ATOM 0 HB3 ASP A 15 -7.926 1.338 4.405 1.00 21.53 H new