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 -84:sc= 1.27 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0.00896 USER MOD Single : A 2 HIS : no HD1:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0134 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -5.432 3.331 -0.789 1.00 11.10 N ATOM 9 CA HIS A 2 -4.953 3.031 -2.133 1.00 41.41 C ATOM 10 C HIS A 2 -3.652 2.234 -2.081 1.00 64.30 C ATOM 11 O HIS A 2 -3.256 1.741 -1.025 1.00 33.34 O ATOM 12 CB HIS A 2 -4.743 4.323 -2.924 1.00 53.31 C ATOM 13 CG HIS A 2 -5.408 4.320 -4.265 1.00 23.24 C ATOM 14 ND1 HIS A 2 -5.932 5.454 -4.848 1.00 4.41 N ATOM 15 CD2 HIS A 2 -5.632 3.311 -5.139 1.00 3.11 C ATOM 16 CE1 HIS A 2 -6.450 5.143 -6.023 1.00 15.44 C ATOM 17 NE2 HIS A 2 -6.281 3.849 -6.223 1.00 23.02 N ATOM 0 HA HIS A 2 -5.709 2.427 -2.635 1.00 41.41 H new ATOM 0 HB2 HIS A 2 -5.123 5.162 -2.341 1.00 53.31 H new ATOM 0 HB3 HIS A 2 -3.674 4.487 -3.058 1.00 53.31 H new ATOM 0 HD2 HIS A 2 -5.352 2.276 -5.008 1.00 3.11 H new ATOM 0 HE1 HIS A 2 -6.930 5.830 -6.704 1.00 15.44 H new ATOM 0 HE2 HIS A 2 -6.584 3.333 -7.049 1.00 23.02 H new ATOM 25 N CYS A 3 -2.993 2.113 -3.228 1.00 5.13 N ATOM 26 CA CYS A 3 -1.738 1.376 -3.315 1.00 63.12 C ATOM 27 C CYS A 3 -0.548 2.330 -3.355 1.00 23.41 C ATOM 28 O CYS A 3 -0.329 3.024 -4.349 1.00 33.53 O ATOM 29 CB CYS A 3 -1.732 0.482 -4.557 1.00 61.21 C ATOM 30 SG CYS A 3 -3.251 -0.498 -4.776 1.00 35.22 S ATOM 0 H CYS A 3 -3.307 2.516 -4.111 1.00 5.13 H new ATOM 0 HA CYS A 3 -1.650 0.752 -2.426 1.00 63.12 H new ATOM 0 HB2 CYS A 3 -1.584 1.105 -5.439 1.00 61.21 H new ATOM 0 HB3 CYS A 3 -0.880 -0.196 -4.499 1.00 61.21 H new ATOM 35 N ILE A 4 0.218 2.359 -2.270 1.00 73.00 N ATOM 36 CA ILE A 4 1.385 3.227 -2.182 1.00 63.14 C ATOM 37 C ILE A 4 2.630 2.436 -1.794 1.00 52.33 C ATOM 38 O ILE A 4 2.551 1.337 -1.246 1.00 51.03 O ATOM 39 CB ILE A 4 1.170 4.359 -1.161 1.00 54.43 C ATOM 40 CG1 ILE A 4 0.308 3.868 0.004 1.00 3.15 C ATOM 41 CG2 ILE A 4 0.526 5.564 -1.832 1.00 4.11 C ATOM 42 CD1 ILE A 4 0.633 4.537 1.321 1.00 33.31 C ATOM 0 H ILE A 4 0.051 1.791 -1.439 1.00 73.00 H new ATOM 0 HA ILE A 4 1.528 3.664 -3.170 1.00 63.14 H new ATOM 0 HB ILE A 4 2.141 4.662 -0.768 1.00 54.43 H new ATOM 0 HG12 ILE A 4 -0.742 4.042 -0.233 1.00 3.15 H new ATOM 0 HG13 ILE A 4 0.436 2.791 0.112 1.00 3.15 H new ATOM 0 HG21 ILE A 4 0.381 6.355 -1.097 1.00 4.11 H new ATOM 0 HG22 ILE A 4 1.174 5.925 -2.631 1.00 4.11 H new ATOM 0 HG23 ILE A 4 -0.439 5.275 -2.250 1.00 4.11 H new ATOM 0 HD11 ILE A 4 -0.017 4.140 2.101 1.00 33.31 H new ATOM 0 HD12 ILE A 4 1.673 4.342 1.581 1.00 33.31 H new ATOM 0 HD13 ILE A 4 0.477 5.612 1.231 1.00 33.31 H new ATOM 54 N PRO A 5 3.808 3.009 -2.081 1.00 2.12 N ATOM 55 CA PRO A 5 5.093 2.377 -1.768 1.00 10.45 C ATOM 56 C PRO A 5 5.369 2.334 -0.269 1.00 35.54 C ATOM 57 O PRO A 5 4.890 3.182 0.486 1.00 20.51 O ATOM 58 CB PRO A 5 6.112 3.274 -2.473 1.00 2.01 C ATOM 59 CG PRO A 5 5.444 4.602 -2.568 1.00 44.24 C ATOM 60 CD PRO A 5 3.977 4.318 -2.734 1.00 62.12 C ATOM 0 HA PRO A 5 5.124 1.337 -2.093 1.00 10.45 H new ATOM 0 HB2 PRO A 5 7.042 3.338 -1.908 1.00 2.01 H new ATOM 0 HB3 PRO A 5 6.365 2.886 -3.460 1.00 2.01 H new ATOM 0 HG2 PRO A 5 5.627 5.196 -1.673 1.00 44.24 H new ATOM 0 HG3 PRO A 5 5.829 5.173 -3.413 1.00 44.24 H new ATOM 0 HD2 PRO A 5 3.363 5.085 -2.262 1.00 62.12 H new ATOM 0 HD3 PRO A 5 3.691 4.283 -3.785 1.00 62.12 H new ATOM 68 N THR A 6 6.143 1.342 0.159 1.00 5.21 N ATOM 69 CA THR A 6 6.482 1.189 1.568 1.00 61.43 C ATOM 70 C THR A 6 7.908 0.678 1.738 1.00 14.42 C ATOM 71 O THR A 6 8.605 0.412 0.759 1.00 52.00 O ATOM 72 CB THR A 6 5.514 0.223 2.277 1.00 4.53 C ATOM 73 OG1 THR A 6 5.847 -1.131 1.950 1.00 1.44 O ATOM 74 CG2 THR A 6 4.075 0.507 1.874 1.00 32.54 C ATOM 0 H THR A 6 6.547 0.632 -0.451 1.00 5.21 H new ATOM 0 HA THR A 6 6.396 2.176 2.023 1.00 61.43 H new ATOM 0 HB THR A 6 5.610 0.371 3.353 1.00 4.53 H new ATOM 0 HG1 THR A 6 5.426 -1.375 1.099 1.00 1.44 H new ATOM 0 HG21 THR A 6 3.410 -0.187 2.387 1.00 32.54 H new ATOM 0 HG22 THR A 6 3.815 1.529 2.149 1.00 32.54 H new ATOM 0 HG23 THR A 6 3.968 0.383 0.796 1.00 32.54 H new ATOM 82 N THR A 7 8.337 0.542 2.990 1.00 21.11 N ATOM 83 CA THR A 7 9.681 0.063 3.288 1.00 35.20 C ATOM 84 C THR A 7 9.946 -1.283 2.623 1.00 75.12 C ATOM 85 O THR A 7 11.069 -1.573 2.214 1.00 62.22 O ATOM 86 CB THR A 7 9.903 -0.075 4.806 1.00 73.41 C ATOM 87 OG1 THR A 7 8.703 -0.536 5.437 1.00 10.41 O ATOM 88 CG2 THR A 7 10.324 1.254 5.415 1.00 62.01 C ATOM 0 H THR A 7 7.773 0.757 3.812 1.00 21.11 H new ATOM 0 HA THR A 7 10.376 0.803 2.891 1.00 35.20 H new ATOM 0 HB THR A 7 10.700 -0.800 4.969 1.00 73.41 H new ATOM 0 HG1 THR A 7 8.853 -0.623 6.402 1.00 10.41 H new ATOM 0 HG21 THR A 7 10.475 1.131 6.488 1.00 62.01 H new ATOM 0 HG22 THR A 7 11.254 1.587 4.954 1.00 62.01 H new ATOM 0 HG23 THR A 7 9.546 1.997 5.241 1.00 62.01 H new ATOM 96 N SER A 8 8.903 -2.100 2.518 1.00 3.12 N ATOM 97 CA SER A 8 9.024 -3.418 1.904 1.00 55.40 C ATOM 98 C SER A 8 8.712 -3.354 0.413 1.00 63.14 C ATOM 99 O SER A 8 9.143 -4.207 -0.361 1.00 64.04 O ATOM 100 CB SER A 8 8.086 -4.412 2.591 1.00 41.01 C ATOM 101 OG SER A 8 6.776 -3.882 2.705 1.00 51.54 O ATOM 0 H SER A 8 7.965 -1.873 2.850 1.00 3.12 H new ATOM 0 HA SER A 8 10.053 -3.756 2.027 1.00 55.40 H new ATOM 0 HB2 SER A 8 8.057 -5.342 2.023 1.00 41.01 H new ATOM 0 HB3 SER A 8 8.471 -4.655 3.581 1.00 41.01 H new ATOM 0 HG SER A 8 6.195 -4.537 3.146 1.00 51.54 H new ATOM 107 N GLY A 9 7.958 -2.332 0.016 1.00 31.41 N ATOM 108 CA GLY A 9 7.599 -2.174 -1.382 1.00 52.41 C ATOM 109 C GLY A 9 6.186 -1.658 -1.562 1.00 60.10 C ATOM 110 O GLY A 9 5.538 -1.214 -0.614 1.00 42.04 O ATOM 0 H GLY A 9 7.590 -1.612 0.637 1.00 31.41 H new ATOM 0 HA2 GLY A 9 8.297 -1.486 -1.858 1.00 52.41 H new ATOM 0 HA3 GLY A 9 7.700 -3.133 -1.891 1.00 52.41 H new ATOM 114 N PRO A 10 5.686 -1.712 -2.807 1.00 15.41 N ATOM 115 CA PRO A 10 4.335 -1.250 -3.138 1.00 15.23 C ATOM 116 C PRO A 10 3.255 -2.157 -2.559 1.00 31.14 C ATOM 117 O PRO A 10 3.142 -3.324 -2.936 1.00 40.54 O ATOM 118 CB PRO A 10 4.310 -1.298 -4.667 1.00 61.30 C ATOM 119 CG PRO A 10 5.327 -2.323 -5.032 1.00 44.22 C ATOM 120 CD PRO A 10 6.402 -2.230 -3.985 1.00 52.40 C ATOM 0 HA PRO A 10 4.128 -0.263 -2.725 1.00 15.23 H new ATOM 0 HB2 PRO A 10 3.322 -1.571 -5.038 1.00 61.30 H new ATOM 0 HB3 PRO A 10 4.555 -0.327 -5.097 1.00 61.30 H new ATOM 0 HG2 PRO A 10 4.887 -3.320 -5.052 1.00 44.22 H new ATOM 0 HG3 PRO A 10 5.733 -2.134 -6.026 1.00 44.22 H new ATOM 0 HD2 PRO A 10 6.854 -3.202 -3.786 1.00 52.40 H new ATOM 0 HD3 PRO A 10 7.206 -1.562 -4.293 1.00 52.40 H new ATOM 128 N ILE A 11 2.461 -1.613 -1.643 1.00 72.22 N ATOM 129 CA ILE A 11 1.388 -2.373 -1.014 1.00 31.14 C ATOM 130 C ILE A 11 0.026 -1.758 -1.320 1.00 0.22 C ATOM 131 O ILE A 11 -0.133 -0.538 -1.308 1.00 72.33 O ATOM 132 CB ILE A 11 1.572 -2.450 0.513 1.00 33.01 C ATOM 133 CG1 ILE A 11 2.934 -3.057 0.854 1.00 41.31 C ATOM 134 CG2 ILE A 11 0.451 -3.264 1.141 1.00 55.11 C ATOM 135 CD1 ILE A 11 3.249 -3.043 2.334 1.00 44.12 C ATOM 0 H ILE A 11 2.541 -0.649 -1.320 1.00 72.22 H new ATOM 0 HA ILE A 11 1.431 -3.380 -1.428 1.00 31.14 H new ATOM 0 HB ILE A 11 1.533 -1.440 0.921 1.00 33.01 H new ATOM 0 HG12 ILE A 11 2.965 -4.085 0.494 1.00 41.31 H new ATOM 0 HG13 ILE A 11 3.711 -2.509 0.320 1.00 41.31 H new ATOM 0 HG21 ILE A 11 0.595 -3.309 2.220 1.00 55.11 H new ATOM 0 HG22 ILE A 11 -0.507 -2.793 0.922 1.00 55.11 H new ATOM 0 HG23 ILE A 11 0.461 -4.274 0.731 1.00 55.11 H new ATOM 0 HD11 ILE A 11 4.230 -3.489 2.502 1.00 44.12 H new ATOM 0 HD12 ILE A 11 3.251 -2.015 2.696 1.00 44.12 H new ATOM 0 HD13 ILE A 11 2.494 -3.616 2.872 1.00 44.12 H new ATOM 147 N CYS A 12 -0.954 -2.613 -1.593 1.00 31.41 N ATOM 148 CA CYS A 12 -2.305 -2.155 -1.901 1.00 43.14 C ATOM 149 C CYS A 12 -3.186 -2.186 -0.656 1.00 13.34 C ATOM 150 O CYS A 12 -3.644 -3.248 -0.233 1.00 34.15 O ATOM 151 CB CYS A 12 -2.922 -3.024 -2.998 1.00 64.32 C ATOM 152 SG CYS A 12 -2.531 -2.473 -4.690 1.00 44.52 S ATOM 0 H CYS A 12 -0.839 -3.626 -1.607 1.00 31.41 H new ATOM 0 HA CYS A 12 -2.242 -1.126 -2.254 1.00 43.14 H new ATOM 0 HB2 CYS A 12 -2.576 -4.050 -2.872 1.00 64.32 H new ATOM 0 HB3 CYS A 12 -4.005 -3.035 -2.872 1.00 64.32 H new ATOM 157 N LEU A 13 -3.421 -1.015 -0.075 1.00 50.33 N ATOM 158 CA LEU A 13 -4.249 -0.907 1.122 1.00 41.34 C ATOM 159 C LEU A 13 -5.731 -0.927 0.763 1.00 3.12 C ATOM 160 O LEU A 13 -6.145 -0.340 -0.238 1.00 14.21 O ATOM 161 CB LEU A 13 -3.914 0.378 1.882 1.00 10.12 C ATOM 162 CG LEU A 13 -2.807 0.268 2.932 1.00 35.45 C ATOM 163 CD1 LEU A 13 -2.542 1.621 3.572 1.00 62.24 C ATOM 164 CD2 LEU A 13 -3.177 -0.761 3.990 1.00 54.15 C ATOM 0 H LEU A 13 -3.050 -0.127 -0.413 1.00 50.33 H new ATOM 0 HA LEU A 13 -4.037 -1.766 1.759 1.00 41.34 H new ATOM 0 HB2 LEU A 13 -3.626 1.140 1.158 1.00 10.12 H new ATOM 0 HB3 LEU A 13 -4.820 0.732 2.374 1.00 10.12 H new ATOM 0 HG LEU A 13 -1.894 -0.061 2.436 1.00 35.45 H new ATOM 0 HD11 LEU A 13 -1.752 1.523 4.316 1.00 62.24 H new ATOM 0 HD12 LEU A 13 -2.233 2.332 2.806 1.00 62.24 H new ATOM 0 HD13 LEU A 13 -3.451 1.980 4.054 1.00 62.24 H new ATOM 0 HD21 LEU A 13 -2.378 -0.826 4.729 1.00 54.15 H new ATOM 0 HD22 LEU A 13 -4.102 -0.461 4.481 1.00 54.15 H new ATOM 0 HD23 LEU A 13 -3.316 -1.734 3.519 1.00 54.15 H new ATOM 176 N ARG A 14 -6.525 -1.606 1.585 1.00 42.05 N ATOM 177 CA ARG A 14 -7.960 -1.702 1.354 1.00 64.43 C ATOM 178 C ARG A 14 -8.712 -0.638 2.149 1.00 50.33 C ATOM 179 O ARG A 14 -9.891 -0.800 2.464 1.00 44.00 O ATOM 180 CB ARG A 14 -8.469 -3.093 1.738 1.00 41.32 C ATOM 181 CG ARG A 14 -7.844 -4.215 0.925 1.00 23.10 C ATOM 182 CD ARG A 14 -8.023 -3.988 -0.568 1.00 60.34 C ATOM 183 NE ARG A 14 -7.529 -5.113 -1.357 1.00 51.44 N ATOM 184 CZ ARG A 14 -8.151 -6.284 -1.438 1.00 61.11 C ATOM 185 NH1 ARG A 14 -9.286 -6.482 -0.782 1.00 60.42 N ATOM 186 NH2 ARG A 14 -7.638 -7.259 -2.176 1.00 44.52 N ATOM 0 H ARG A 14 -6.198 -2.097 2.417 1.00 42.05 H new ATOM 0 HA ARG A 14 -8.142 -1.535 0.292 1.00 64.43 H new ATOM 0 HB2 ARG A 14 -8.267 -3.266 2.795 1.00 41.32 H new ATOM 0 HB3 ARG A 14 -9.551 -3.123 1.611 1.00 41.32 H new ATOM 0 HG2 ARG A 14 -6.782 -4.287 1.158 1.00 23.10 H new ATOM 0 HG3 ARG A 14 -8.297 -5.166 1.206 1.00 23.10 H new ATOM 0 HD2 ARG A 14 -9.079 -3.829 -0.786 1.00 60.34 H new ATOM 0 HD3 ARG A 14 -7.496 -3.080 -0.862 1.00 60.34 H new ATOM 0 HE ARG A 14 -6.658 -4.993 -1.875 1.00 51.44 H new ATOM 0 HH11 ARG A 14 -9.684 -5.734 -0.213 1.00 60.42 H new ATOM 0 HH12 ARG A 14 -9.762 -7.382 -0.846 1.00 60.42 H new ATOM 0 HH21 ARG A 14 -6.765 -7.110 -2.682 1.00 44.52 H new ATOM 0 HH22 ARG A 14 -8.116 -8.158 -2.238 1.00 44.52 H new ATOM 200 N ASP A 15 -8.021 0.451 2.470 1.00 45.44 N ATOM 201 CA ASP A 15 -8.622 1.542 3.228 1.00 43.33 C ATOM 202 C ASP A 15 -8.095 2.891 2.748 1.00 21.02 C ATOM 203 O ASP A 15 -8.104 3.873 3.492 1.00 1.45 O ATOM 204 CB ASP A 15 -8.337 1.372 4.721 1.00 13.52 C ATOM 205 CG ASP A 15 -9.046 0.169 5.312 1.00 44.41 C ATOM 206 OD1 ASP A 15 -8.561 -0.964 5.109 1.00 1.03 O ATOM 207 OD2 ASP A 15 -10.084 0.360 5.977 1.00 53.31 O ATOM 0 H ASP A 15 -7.044 0.601 2.217 1.00 45.44 H new ATOM 0 HA ASP A 15 -9.700 1.514 3.066 1.00 43.33 H new ATOM 0 HB2 ASP A 15 -7.263 1.268 4.873 1.00 13.52 H new ATOM 0 HB3 ASP A 15 -8.649 2.271 5.252 1.00 13.52 H new