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 -82:sc= 1.54 USER MOD Set 1.2: A 8 SER OG : rot -4:sc= 0.0744 USER MOD Single : A 2 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.07) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0118 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -5.567 3.321 -0.919 1.00 72.02 N ATOM 9 CA HIS A 2 -5.059 2.953 -2.236 1.00 60.23 C ATOM 10 C HIS A 2 -3.748 2.182 -2.117 1.00 34.53 C ATOM 11 O HIS A 2 -3.381 1.724 -1.034 1.00 60.23 O ATOM 12 CB HIS A 2 -4.853 4.203 -3.093 1.00 21.43 C ATOM 13 CG HIS A 2 -5.350 4.054 -4.498 1.00 12.31 C ATOM 14 ND1 HIS A 2 -4.558 4.281 -5.603 1.00 25.23 N ATOM 15 CD2 HIS A 2 -6.565 3.696 -4.975 1.00 54.51 C ATOM 16 CE1 HIS A 2 -5.265 4.071 -6.700 1.00 72.21 C ATOM 17 NE2 HIS A 2 -6.487 3.715 -6.345 1.00 20.11 N ATOM 0 HA HIS A 2 -5.796 2.309 -2.716 1.00 60.23 H new ATOM 0 HB2 HIS A 2 -5.363 5.044 -2.623 1.00 21.43 H new ATOM 0 HB3 HIS A 2 -3.791 4.447 -3.116 1.00 21.43 H new ATOM 0 HD2 HIS A 2 -7.434 3.442 -4.387 1.00 54.51 H new ATOM 0 HE1 HIS A 2 -4.905 4.173 -7.713 1.00 72.21 H new ATOM 0 HE2 HIS A 2 -7.249 3.491 -6.985 1.00 20.11 H new ATOM 25 N CYS A 3 -3.048 2.039 -3.237 1.00 51.13 N ATOM 26 CA CYS A 3 -1.779 1.322 -3.259 1.00 62.23 C ATOM 27 C CYS A 3 -0.604 2.296 -3.272 1.00 12.53 C ATOM 28 O CYS A 3 -0.382 3.005 -4.253 1.00 4.13 O ATOM 29 CB CYS A 3 -1.709 0.406 -4.483 1.00 51.34 C ATOM 30 SG CYS A 3 -3.222 -0.566 -4.771 1.00 4.11 S ATOM 0 H CYS A 3 -3.338 2.410 -4.142 1.00 51.13 H new ATOM 0 HA CYS A 3 -1.716 0.716 -2.355 1.00 62.23 H new ATOM 0 HB2 CYS A 3 -1.506 1.012 -5.366 1.00 51.34 H new ATOM 0 HB3 CYS A 3 -0.868 -0.277 -4.365 1.00 51.34 H new ATOM 35 N ILE A 4 0.145 2.323 -2.174 1.00 71.35 N ATOM 36 CA ILE A 4 1.298 3.209 -2.059 1.00 12.12 C ATOM 37 C ILE A 4 2.556 2.428 -1.693 1.00 60.43 C ATOM 38 O ILE A 4 2.496 1.310 -1.181 1.00 62.14 O ATOM 39 CB ILE A 4 1.062 4.305 -1.003 1.00 50.20 C ATOM 40 CG1 ILE A 4 0.201 3.766 0.141 1.00 12.33 C ATOM 41 CG2 ILE A 4 0.406 5.521 -1.639 1.00 51.13 C ATOM 42 CD1 ILE A 4 0.506 4.401 1.479 1.00 70.01 C ATOM 0 H ILE A 4 -0.025 1.743 -1.353 1.00 71.35 H new ATOM 0 HA ILE A 4 1.435 3.678 -3.033 1.00 12.12 H new ATOM 0 HB ILE A 4 2.026 4.608 -0.595 1.00 50.20 H new ATOM 0 HG12 ILE A 4 -0.850 3.929 -0.098 1.00 12.33 H new ATOM 0 HG13 ILE A 4 0.347 2.689 0.218 1.00 12.33 H new ATOM 0 HG21 ILE A 4 0.246 6.287 -0.880 1.00 51.13 H new ATOM 0 HG22 ILE A 4 1.054 5.916 -2.422 1.00 51.13 H new ATOM 0 HG23 ILE A 4 -0.552 5.233 -2.072 1.00 51.13 H new ATOM 0 HD11 ILE A 4 -0.142 3.970 2.242 1.00 70.01 H new ATOM 0 HD12 ILE A 4 1.548 4.216 1.741 1.00 70.01 H new ATOM 0 HD13 ILE A 4 0.333 5.475 1.420 1.00 70.01 H new ATOM 54 N PRO A 5 3.724 3.031 -1.961 1.00 12.12 N ATOM 55 CA PRO A 5 5.019 2.411 -1.666 1.00 42.03 C ATOM 56 C PRO A 5 5.294 2.326 -0.168 1.00 33.04 C ATOM 57 O PRO A 5 4.799 3.141 0.612 1.00 12.30 O ATOM 58 CB PRO A 5 6.023 3.349 -2.341 1.00 10.13 C ATOM 59 CG PRO A 5 5.332 4.668 -2.395 1.00 53.33 C ATOM 60 CD PRO A 5 3.870 4.363 -2.570 1.00 22.20 C ATOM 0 HA PRO A 5 5.069 1.382 -2.023 1.00 42.03 H new ATOM 0 HB2 PRO A 5 6.951 3.411 -1.772 1.00 10.13 H new ATOM 0 HB3 PRO A 5 6.284 2.998 -3.339 1.00 10.13 H new ATOM 0 HG2 PRO A 5 5.505 5.237 -1.482 1.00 53.33 H new ATOM 0 HG3 PRO A 5 5.707 5.271 -3.222 1.00 53.33 H new ATOM 0 HD2 PRO A 5 3.243 5.103 -2.073 1.00 22.20 H new ATOM 0 HD3 PRO A 5 3.584 4.358 -3.622 1.00 22.20 H new ATOM 68 N THR A 6 6.086 1.335 0.229 1.00 23.20 N ATOM 69 CA THR A 6 6.426 1.143 1.632 1.00 52.51 C ATOM 70 C THR A 6 7.860 0.650 1.788 1.00 55.54 C ATOM 71 O THR A 6 8.559 0.417 0.802 1.00 42.11 O ATOM 72 CB THR A 6 5.474 0.140 2.309 1.00 13.34 C ATOM 73 OG1 THR A 6 5.830 -1.198 1.942 1.00 3.14 O ATOM 74 CG2 THR A 6 4.030 0.412 1.914 1.00 24.50 C ATOM 0 H THR A 6 6.504 0.652 -0.403 1.00 23.20 H new ATOM 0 HA THR A 6 6.324 2.114 2.117 1.00 52.51 H new ATOM 0 HB THR A 6 5.567 0.257 3.389 1.00 13.34 H new ATOM 0 HG1 THR A 6 5.451 -1.408 1.063 1.00 3.14 H new ATOM 0 HG21 THR A 6 3.377 -0.309 2.405 1.00 24.50 H new ATOM 0 HG22 THR A 6 3.753 1.420 2.221 1.00 24.50 H new ATOM 0 HG23 THR A 6 3.925 0.320 0.833 1.00 24.50 H new ATOM 82 N THR A 7 8.294 0.492 3.036 1.00 23.02 N ATOM 83 CA THR A 7 9.645 0.027 3.321 1.00 43.44 C ATOM 84 C THR A 7 9.934 -1.292 2.615 1.00 21.42 C ATOM 85 O THR A 7 11.063 -1.551 2.199 1.00 11.13 O ATOM 86 CB THR A 7 9.869 -0.155 4.834 1.00 71.23 C ATOM 87 OG1 THR A 7 8.690 -0.695 5.443 1.00 44.01 O ATOM 88 CG2 THR A 7 10.223 1.170 5.492 1.00 42.45 C ATOM 0 H THR A 7 7.729 0.679 3.864 1.00 23.02 H new ATOM 0 HA THR A 7 10.327 0.792 2.949 1.00 43.44 H new ATOM 0 HB THR A 7 10.700 -0.846 4.975 1.00 71.23 H new ATOM 0 HG1 THR A 7 8.841 -0.809 6.404 1.00 44.01 H new ATOM 0 HG21 THR A 7 10.376 1.016 6.560 1.00 42.45 H new ATOM 0 HG22 THR A 7 11.137 1.565 5.047 1.00 42.45 H new ATOM 0 HG23 THR A 7 9.410 1.880 5.341 1.00 42.45 H new ATOM 96 N SER A 8 8.905 -2.124 2.480 1.00 20.20 N ATOM 97 CA SER A 8 9.049 -3.419 1.825 1.00 74.44 C ATOM 98 C SER A 8 8.737 -3.312 0.336 1.00 22.12 C ATOM 99 O SER A 8 9.193 -4.126 -0.465 1.00 41.12 O ATOM 100 CB SER A 8 8.128 -4.449 2.480 1.00 24.55 C ATOM 101 OG SER A 8 6.784 -3.999 2.488 1.00 53.01 O ATOM 0 H SER A 8 7.963 -1.924 2.816 1.00 20.20 H new ATOM 0 HA SER A 8 10.083 -3.744 1.938 1.00 74.44 H new ATOM 0 HB2 SER A 8 8.195 -5.395 1.943 1.00 24.55 H new ATOM 0 HB3 SER A 8 8.457 -4.639 3.502 1.00 24.55 H new ATOM 0 HG SER A 8 6.741 -3.089 2.126 1.00 53.01 H new ATOM 107 N GLY A 9 7.953 -2.301 -0.027 1.00 52.10 N ATOM 108 CA GLY A 9 7.592 -2.106 -1.419 1.00 40.04 C ATOM 109 C GLY A 9 6.170 -1.607 -1.585 1.00 74.20 C ATOM 110 O GLY A 9 5.514 -1.206 -0.622 1.00 42.12 O ATOM 0 H GLY A 9 7.562 -1.614 0.618 1.00 52.10 H new ATOM 0 HA2 GLY A 9 8.280 -1.392 -1.873 1.00 40.04 H new ATOM 0 HA3 GLY A 9 7.709 -3.047 -1.957 1.00 40.04 H new ATOM 114 N PRO A 10 5.673 -1.626 -2.830 1.00 34.13 N ATOM 115 CA PRO A 10 4.315 -1.175 -3.148 1.00 54.53 C ATOM 116 C PRO A 10 3.248 -2.118 -2.602 1.00 70.11 C ATOM 117 O PRO A 10 3.155 -3.273 -3.020 1.00 44.15 O ATOM 118 CB PRO A 10 4.292 -1.169 -4.678 1.00 31.43 C ATOM 119 CG PRO A 10 5.327 -2.165 -5.076 1.00 25.33 C ATOM 120 CD PRO A 10 6.398 -2.091 -4.024 1.00 4.33 C ATOM 0 HA PRO A 10 4.092 -0.206 -2.701 1.00 54.53 H new ATOM 0 HB2 PRO A 10 3.309 -1.445 -5.060 1.00 31.43 H new ATOM 0 HB3 PRO A 10 4.522 -0.180 -5.074 1.00 31.43 H new ATOM 0 HG2 PRO A 10 4.903 -3.168 -5.131 1.00 25.33 H new ATOM 0 HG3 PRO A 10 5.731 -1.935 -6.062 1.00 25.33 H new ATOM 0 HD2 PRO A 10 6.865 -3.062 -3.858 1.00 4.33 H new ATOM 0 HD3 PRO A 10 7.192 -1.399 -4.307 1.00 4.33 H new ATOM 128 N ILE A 11 2.445 -1.619 -1.669 1.00 70.13 N ATOM 129 CA ILE A 11 1.384 -2.417 -1.068 1.00 3.20 C ATOM 130 C ILE A 11 0.014 -1.808 -1.344 1.00 35.32 C ATOM 131 O ILE A 11 -0.152 -0.587 -1.317 1.00 13.23 O ATOM 132 CB ILE A 11 1.576 -2.554 0.454 1.00 0.25 C ATOM 133 CG1 ILE A 11 0.600 -3.589 1.022 1.00 42.23 C ATOM 134 CG2 ILE A 11 1.385 -1.208 1.136 1.00 2.24 C ATOM 135 CD1 ILE A 11 1.079 -4.231 2.305 1.00 71.43 C ATOM 0 H ILE A 11 2.509 -0.665 -1.313 1.00 70.13 H new ATOM 0 HA ILE A 11 1.437 -3.406 -1.523 1.00 3.20 H new ATOM 0 HB ILE A 11 2.593 -2.896 0.648 1.00 0.25 H new ATOM 0 HG12 ILE A 11 -0.362 -3.109 1.203 1.00 42.23 H new ATOM 0 HG13 ILE A 11 0.433 -4.366 0.276 1.00 42.23 H new ATOM 0 HG21 ILE A 11 1.524 -1.322 2.211 1.00 2.24 H new ATOM 0 HG22 ILE A 11 2.115 -0.497 0.749 1.00 2.24 H new ATOM 0 HG23 ILE A 11 0.379 -0.839 0.937 1.00 2.24 H new ATOM 0 HD11 ILE A 11 0.338 -4.953 2.649 1.00 71.43 H new ATOM 0 HD12 ILE A 11 2.026 -4.740 2.126 1.00 71.43 H new ATOM 0 HD13 ILE A 11 1.219 -3.463 3.066 1.00 71.43 H new ATOM 147 N CYS A 12 -0.966 -2.665 -1.608 1.00 34.42 N ATOM 148 CA CYS A 12 -2.324 -2.211 -1.887 1.00 10.34 C ATOM 149 C CYS A 12 -3.186 -2.268 -0.629 1.00 73.11 C ATOM 150 O CYS A 12 -3.666 -3.333 -0.239 1.00 5.52 O ATOM 151 CB CYS A 12 -2.954 -3.067 -2.988 1.00 42.53 C ATOM 152 SG CYS A 12 -2.513 -2.546 -4.678 1.00 11.14 S ATOM 0 H CYS A 12 -0.846 -3.678 -1.635 1.00 34.42 H new ATOM 0 HA CYS A 12 -2.272 -1.176 -2.225 1.00 10.34 H new ATOM 0 HB2 CYS A 12 -2.648 -4.104 -2.847 1.00 42.53 H new ATOM 0 HB3 CYS A 12 -4.038 -3.037 -2.881 1.00 42.53 H new ATOM 157 N LEU A 13 -3.379 -1.114 0.001 1.00 45.10 N ATOM 158 CA LEU A 13 -4.183 -1.031 1.215 1.00 34.13 C ATOM 159 C LEU A 13 -5.654 -0.801 0.879 1.00 52.34 C ATOM 160 O LEU A 13 -5.989 0.084 0.092 1.00 21.22 O ATOM 161 CB LEU A 13 -3.671 0.096 2.114 1.00 64.23 C ATOM 162 CG LEU A 13 -2.416 -0.214 2.929 1.00 43.11 C ATOM 163 CD1 LEU A 13 -2.005 0.994 3.757 1.00 24.03 C ATOM 164 CD2 LEU A 13 -2.645 -1.423 3.823 1.00 51.05 C ATOM 0 H LEU A 13 -2.990 -0.224 -0.309 1.00 45.10 H new ATOM 0 HA LEU A 13 -4.094 -1.979 1.746 1.00 34.13 H new ATOM 0 HB2 LEU A 13 -3.469 0.967 1.491 1.00 64.23 H new ATOM 0 HB3 LEU A 13 -4.468 0.374 2.803 1.00 64.23 H new ATOM 0 HG LEU A 13 -1.606 -0.447 2.238 1.00 43.11 H new ATOM 0 HD11 LEU A 13 -1.110 0.754 4.331 1.00 24.03 H new ATOM 0 HD12 LEU A 13 -1.798 1.835 3.095 1.00 24.03 H new ATOM 0 HD13 LEU A 13 -2.813 1.259 4.439 1.00 24.03 H new ATOM 0 HD21 LEU A 13 -1.741 -1.629 4.396 1.00 51.05 H new ATOM 0 HD22 LEU A 13 -3.469 -1.219 4.507 1.00 51.05 H new ATOM 0 HD23 LEU A 13 -2.890 -2.289 3.208 1.00 51.05 H new ATOM 176 N ARG A 14 -6.526 -1.601 1.483 1.00 13.40 N ATOM 177 CA ARG A 14 -7.960 -1.484 1.249 1.00 55.15 C ATOM 178 C ARG A 14 -8.519 -0.230 1.916 1.00 22.41 C ATOM 179 O ARG A 14 -9.675 0.135 1.703 1.00 64.14 O ATOM 180 CB ARG A 14 -8.687 -2.722 1.776 1.00 54.43 C ATOM 181 CG ARG A 14 -8.270 -4.012 1.090 1.00 70.54 C ATOM 182 CD ARG A 14 -8.424 -3.914 -0.421 1.00 54.11 C ATOM 183 NE ARG A 14 -8.073 -5.164 -1.089 1.00 11.11 N ATOM 184 CZ ARG A 14 -8.164 -5.346 -2.401 1.00 44.41 C ATOM 185 NH1 ARG A 14 -8.590 -4.363 -3.182 1.00 40.23 N ATOM 186 NH2 ARG A 14 -7.825 -6.512 -2.935 1.00 20.34 N ATOM 0 H ARG A 14 -6.264 -2.338 2.138 1.00 13.40 H new ATOM 0 HA ARG A 14 -8.122 -1.406 0.174 1.00 55.15 H new ATOM 0 HB2 ARG A 14 -8.502 -2.813 2.846 1.00 54.43 H new ATOM 0 HB3 ARG A 14 -9.761 -2.584 1.649 1.00 54.43 H new ATOM 0 HG2 ARG A 14 -7.233 -4.238 1.337 1.00 70.54 H new ATOM 0 HG3 ARG A 14 -8.875 -4.837 1.466 1.00 70.54 H new ATOM 0 HD2 ARG A 14 -9.453 -3.650 -0.664 1.00 54.11 H new ATOM 0 HD3 ARG A 14 -7.791 -3.111 -0.799 1.00 54.11 H new ATOM 0 HE ARG A 14 -7.740 -5.940 -0.517 1.00 11.11 H new ATOM 0 HH11 ARG A 14 -8.849 -3.464 -2.775 1.00 40.23 H new ATOM 0 HH12 ARG A 14 -8.659 -4.506 -4.190 1.00 40.23 H new ATOM 0 HH21 ARG A 14 -7.494 -7.270 -2.338 1.00 20.34 H new ATOM 0 HH22 ARG A 14 -7.895 -6.651 -3.943 1.00 20.34 H new ATOM 200 N ASP A 15 -7.691 0.424 2.723 1.00 2.31 N ATOM 201 CA ASP A 15 -8.101 1.637 3.420 1.00 73.24 C ATOM 202 C ASP A 15 -8.284 2.792 2.440 1.00 2.32 C ATOM 203 O ASP A 15 -9.342 3.421 2.396 1.00 30.33 O ATOM 204 CB ASP A 15 -7.070 2.014 4.485 1.00 1.13 C ATOM 205 CG ASP A 15 -7.355 3.362 5.116 1.00 45.52 C ATOM 206 OD1 ASP A 15 -8.346 3.469 5.867 1.00 10.11 O ATOM 207 OD2 ASP A 15 -6.585 4.311 4.858 1.00 2.30 O ATOM 0 H ASP A 15 -6.731 0.134 2.911 1.00 2.31 H new ATOM 0 HA ASP A 15 -9.057 1.441 3.905 1.00 73.24 H new ATOM 0 HB2 ASP A 15 -7.057 1.249 5.261 1.00 1.13 H new ATOM 0 HB3 ASP A 15 -6.077 2.029 4.036 1.00 1.13 H new