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 -87:sc= 1.58 USER MOD Set 1.2: A 8 SER OG : rot -14:sc= 0.0869 USER MOD Single : A 2 HIS : no HD1:sc= -0.278 X(o=-0.28,f=-0.048) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -5.029 3.282 -0.187 1.00 25.14 N ATOM 9 CA HIS A 2 -4.733 3.033 -1.594 1.00 30.42 C ATOM 10 C HIS A 2 -3.452 2.217 -1.743 1.00 71.54 C ATOM 11 O HIS A 2 -2.934 1.670 -0.769 1.00 35.30 O ATOM 12 CB HIS A 2 -4.601 4.354 -2.351 1.00 61.42 C ATOM 13 CG HIS A 2 -5.320 4.366 -3.665 1.00 42.10 C ATOM 14 ND1 HIS A 2 -4.783 4.912 -4.812 1.00 53.21 N ATOM 15 CD2 HIS A 2 -6.539 3.892 -4.012 1.00 41.00 C ATOM 16 CE1 HIS A 2 -5.641 4.776 -5.807 1.00 15.31 C ATOM 17 NE2 HIS A 2 -6.716 4.159 -5.347 1.00 42.42 N ATOM 0 HA HIS A 2 -5.559 2.462 -2.018 1.00 30.42 H new ATOM 0 HB2 HIS A 2 -4.987 5.161 -1.728 1.00 61.42 H new ATOM 0 HB3 HIS A 2 -3.545 4.561 -2.522 1.00 61.42 H new ATOM 0 HD2 HIS A 2 -7.242 3.396 -3.360 1.00 41.00 H new ATOM 0 HE1 HIS A 2 -5.490 5.111 -6.822 1.00 15.31 H new ATOM 0 HE2 HIS A 2 -7.543 3.920 -5.895 1.00 42.42 H new ATOM 25 N CYS A 3 -2.945 2.141 -2.969 1.00 11.41 N ATOM 26 CA CYS A 3 -1.726 1.392 -3.247 1.00 44.10 C ATOM 27 C CYS A 3 -0.531 2.331 -3.395 1.00 33.41 C ATOM 28 O CYS A 3 -0.414 3.050 -4.387 1.00 61.52 O ATOM 29 CB CYS A 3 -1.893 0.558 -4.518 1.00 65.10 C ATOM 30 SG CYS A 3 -3.344 -0.542 -4.502 1.00 35.53 S ATOM 0 H CYS A 3 -3.360 2.589 -3.786 1.00 11.41 H new ATOM 0 HA CYS A 3 -1.540 0.725 -2.405 1.00 44.10 H new ATOM 0 HB2 CYS A 3 -1.970 1.230 -5.373 1.00 65.10 H new ATOM 0 HB3 CYS A 3 -0.996 -0.044 -4.665 1.00 65.10 H new ATOM 35 N ILE A 4 0.351 2.318 -2.402 1.00 31.01 N ATOM 36 CA ILE A 4 1.535 3.168 -2.421 1.00 24.12 C ATOM 37 C ILE A 4 2.776 2.390 -1.999 1.00 23.11 C ATOM 38 O ILE A 4 2.695 1.344 -1.354 1.00 23.04 O ATOM 39 CB ILE A 4 1.369 4.388 -1.497 1.00 32.35 C ATOM 40 CG1 ILE A 4 0.520 4.020 -0.278 1.00 61.41 C ATOM 41 CG2 ILE A 4 0.740 5.547 -2.257 1.00 12.04 C ATOM 42 CD1 ILE A 4 1.097 2.887 0.541 1.00 2.11 C ATOM 0 H ILE A 4 0.268 1.728 -1.574 1.00 31.01 H new ATOM 0 HA ILE A 4 1.657 3.515 -3.447 1.00 24.12 H new ATOM 0 HB ILE A 4 2.354 4.699 -1.150 1.00 32.35 H new ATOM 0 HG12 ILE A 4 0.412 4.899 0.358 1.00 61.41 H new ATOM 0 HG13 ILE A 4 -0.480 3.743 -0.612 1.00 61.41 H new ATOM 0 HG21 ILE A 4 0.629 6.402 -1.590 1.00 12.04 H new ATOM 0 HG22 ILE A 4 1.379 5.822 -3.096 1.00 12.04 H new ATOM 0 HG23 ILE A 4 -0.240 5.248 -2.630 1.00 12.04 H new ATOM 0 HD11 ILE A 4 0.443 2.681 1.388 1.00 2.11 H new ATOM 0 HD12 ILE A 4 1.179 1.995 -0.080 1.00 2.11 H new ATOM 0 HD13 ILE A 4 2.085 3.168 0.905 1.00 2.11 H new ATOM 54 N PRO A 5 3.956 2.911 -2.368 1.00 23.14 N ATOM 55 CA PRO A 5 5.238 2.283 -2.037 1.00 52.21 C ATOM 56 C PRO A 5 5.557 2.367 -0.547 1.00 20.33 C ATOM 57 O PRO A 5 5.124 3.293 0.140 1.00 2.11 O ATOM 58 CB PRO A 5 6.251 3.095 -2.847 1.00 75.14 C ATOM 59 CG PRO A 5 5.605 4.424 -3.040 1.00 14.34 C ATOM 60 CD PRO A 5 4.129 4.155 -3.139 1.00 34.13 C ATOM 0 HA PRO A 5 5.242 1.218 -2.269 1.00 52.21 H new ATOM 0 HB2 PRO A 5 7.198 3.189 -2.316 1.00 75.14 H new ATOM 0 HB3 PRO A 5 6.467 2.618 -3.803 1.00 75.14 H new ATOM 0 HG2 PRO A 5 5.825 5.090 -2.206 1.00 14.34 H new ATOM 0 HG3 PRO A 5 5.975 4.910 -3.943 1.00 14.34 H new ATOM 0 HD2 PRO A 5 3.543 4.972 -2.720 1.00 34.13 H new ATOM 0 HD3 PRO A 5 3.811 4.033 -4.175 1.00 34.13 H new ATOM 68 N THR A 6 6.316 1.393 -0.054 1.00 70.25 N ATOM 69 CA THR A 6 6.692 1.358 1.354 1.00 23.33 C ATOM 70 C THR A 6 8.109 0.825 1.531 1.00 10.21 C ATOM 71 O THR A 6 8.767 0.445 0.562 1.00 61.03 O ATOM 72 CB THR A 6 5.720 0.485 2.172 1.00 45.41 C ATOM 73 OG1 THR A 6 6.023 -0.901 1.974 1.00 53.34 O ATOM 74 CG2 THR A 6 4.279 0.757 1.771 1.00 13.01 C ATOM 0 H THR A 6 6.682 0.619 -0.608 1.00 70.25 H new ATOM 0 HA THR A 6 6.645 2.383 1.721 1.00 23.33 H new ATOM 0 HB THR A 6 5.839 0.736 3.226 1.00 45.41 H new ATOM 0 HG1 THR A 6 5.550 -1.229 1.181 1.00 53.34 H new ATOM 0 HG21 THR A 6 3.612 0.129 2.362 1.00 13.01 H new ATOM 0 HG22 THR A 6 4.043 1.806 1.950 1.00 13.01 H new ATOM 0 HG23 THR A 6 4.147 0.531 0.713 1.00 13.01 H new ATOM 82 N THR A 7 8.575 0.797 2.776 1.00 21.15 N ATOM 83 CA THR A 7 9.914 0.310 3.080 1.00 71.41 C ATOM 84 C THR A 7 10.134 -1.086 2.512 1.00 44.22 C ATOM 85 O THR A 7 11.239 -1.429 2.091 1.00 53.00 O ATOM 86 CB THR A 7 10.169 0.280 4.599 1.00 44.25 C ATOM 87 OG1 THR A 7 9.404 -0.768 5.204 1.00 22.50 O ATOM 88 CG2 THR A 7 9.806 1.613 5.235 1.00 15.11 C ATOM 0 H THR A 7 8.044 1.106 3.590 1.00 21.15 H new ATOM 0 HA THR A 7 10.615 1.003 2.614 1.00 71.41 H new ATOM 0 HB THR A 7 11.230 0.095 4.763 1.00 44.25 H new ATOM 0 HG1 THR A 7 9.573 -0.781 6.169 1.00 22.50 H new ATOM 0 HG21 THR A 7 9.994 1.568 6.308 1.00 15.11 H new ATOM 0 HG22 THR A 7 10.412 2.404 4.793 1.00 15.11 H new ATOM 0 HG23 THR A 7 8.751 1.824 5.061 1.00 15.11 H new ATOM 96 N SER A 8 9.075 -1.890 2.502 1.00 41.32 N ATOM 97 CA SER A 8 9.154 -3.252 1.987 1.00 0.10 C ATOM 98 C SER A 8 8.785 -3.295 0.508 1.00 2.05 C ATOM 99 O SER A 8 9.187 -4.205 -0.218 1.00 75.34 O ATOM 100 CB SER A 8 8.229 -4.175 2.782 1.00 74.03 C ATOM 101 OG SER A 8 6.877 -3.764 2.668 1.00 73.05 O ATOM 0 H SER A 8 8.153 -1.622 2.845 1.00 41.32 H new ATOM 0 HA SER A 8 10.182 -3.597 2.098 1.00 0.10 H new ATOM 0 HB2 SER A 8 8.333 -5.198 2.421 1.00 74.03 H new ATOM 0 HB3 SER A 8 8.525 -4.176 3.831 1.00 74.03 H new ATOM 0 HG SER A 8 6.840 -2.861 2.288 1.00 73.05 H new ATOM 107 N GLY A 9 8.014 -2.305 0.066 1.00 51.32 N ATOM 108 CA GLY A 9 7.603 -2.249 -1.324 1.00 21.43 C ATOM 109 C GLY A 9 6.192 -1.721 -1.490 1.00 72.24 C ATOM 110 O GLY A 9 5.589 -1.195 -0.554 1.00 70.34 O ATOM 0 H GLY A 9 7.667 -1.541 0.646 1.00 51.32 H new ATOM 0 HA2 GLY A 9 8.293 -1.613 -1.878 1.00 21.43 H new ATOM 0 HA3 GLY A 9 7.668 -3.246 -1.760 1.00 21.43 H new ATOM 114 N PRO A 10 5.643 -1.859 -2.706 1.00 23.11 N ATOM 115 CA PRO A 10 4.288 -1.397 -3.020 1.00 62.35 C ATOM 116 C PRO A 10 3.215 -2.236 -2.334 1.00 53.24 C ATOM 117 O PRO A 10 3.069 -3.425 -2.617 1.00 41.53 O ATOM 118 CB PRO A 10 4.201 -1.558 -4.540 1.00 71.13 C ATOM 119 CG PRO A 10 5.187 -2.627 -4.864 1.00 3.03 C ATOM 120 CD PRO A 10 6.303 -2.477 -3.868 1.00 60.22 C ATOM 0 HA PRO A 10 4.116 -0.378 -2.675 1.00 62.35 H new ATOM 0 HB2 PRO A 10 3.195 -1.839 -4.851 1.00 71.13 H new ATOM 0 HB3 PRO A 10 4.444 -0.627 -5.051 1.00 71.13 H new ATOM 0 HG2 PRO A 10 4.730 -3.614 -4.792 1.00 3.03 H new ATOM 0 HG3 PRO A 10 5.557 -2.520 -5.884 1.00 3.03 H new ATOM 0 HD2 PRO A 10 6.746 -3.440 -3.613 1.00 60.22 H new ATOM 0 HD3 PRO A 10 7.105 -1.849 -4.255 1.00 60.22 H new ATOM 128 N ILE A 11 2.468 -1.610 -1.431 1.00 63.15 N ATOM 129 CA ILE A 11 1.408 -2.300 -0.707 1.00 53.25 C ATOM 130 C ILE A 11 0.039 -1.732 -1.063 1.00 3.23 C ATOM 131 O ILE A 11 -0.154 -0.516 -1.091 1.00 62.32 O ATOM 132 CB ILE A 11 1.612 -2.200 0.817 1.00 72.13 C ATOM 133 CG1 ILE A 11 2.979 -2.764 1.209 1.00 0.30 C ATOM 134 CG2 ILE A 11 0.500 -2.936 1.549 1.00 33.24 C ATOM 135 CD1 ILE A 11 3.298 -2.608 2.679 1.00 15.24 C ATOM 0 H ILE A 11 2.577 -0.627 -1.183 1.00 63.15 H new ATOM 0 HA ILE A 11 1.452 -3.348 -1.005 1.00 53.25 H new ATOM 0 HB ILE A 11 1.577 -1.149 1.105 1.00 72.13 H new ATOM 0 HG12 ILE A 11 3.015 -3.822 0.948 1.00 0.30 H new ATOM 0 HG13 ILE A 11 3.751 -2.265 0.623 1.00 0.30 H new ATOM 0 HG21 ILE A 11 0.658 -2.857 2.625 1.00 33.24 H new ATOM 0 HG22 ILE A 11 -0.462 -2.493 1.290 1.00 33.24 H new ATOM 0 HG23 ILE A 11 0.506 -3.986 1.258 1.00 33.24 H new ATOM 0 HD11 ILE A 11 4.282 -3.030 2.885 1.00 15.24 H new ATOM 0 HD12 ILE A 11 3.295 -1.550 2.942 1.00 15.24 H new ATOM 0 HD13 ILE A 11 2.548 -3.131 3.272 1.00 15.24 H new ATOM 147 N CYS A 12 -0.912 -2.621 -1.334 1.00 43.24 N ATOM 148 CA CYS A 12 -2.265 -2.210 -1.687 1.00 23.33 C ATOM 149 C CYS A 12 -3.192 -2.292 -0.479 1.00 53.33 C ATOM 150 O CYS A 12 -3.234 -3.307 0.218 1.00 74.22 O ATOM 151 CB CYS A 12 -2.807 -3.086 -2.820 1.00 54.04 C ATOM 152 SG CYS A 12 -2.454 -2.446 -4.488 1.00 20.22 S ATOM 0 H CYS A 12 -0.770 -3.631 -1.316 1.00 43.24 H new ATOM 0 HA CYS A 12 -2.227 -1.174 -2.023 1.00 23.33 H new ATOM 0 HB2 CYS A 12 -2.381 -4.085 -2.728 1.00 54.04 H new ATOM 0 HB3 CYS A 12 -3.886 -3.187 -2.702 1.00 54.04 H new ATOM 157 N LEU A 13 -3.933 -1.216 -0.234 1.00 24.44 N ATOM 158 CA LEU A 13 -4.861 -1.166 0.889 1.00 54.45 C ATOM 159 C LEU A 13 -6.301 -1.041 0.403 1.00 52.12 C ATOM 160 O LEU A 13 -6.571 -0.385 -0.603 1.00 30.32 O ATOM 161 CB LEU A 13 -4.516 0.009 1.807 1.00 33.54 C ATOM 162 CG LEU A 13 -3.622 -0.314 3.005 1.00 1.00 C ATOM 163 CD1 LEU A 13 -3.324 0.945 3.803 1.00 55.42 C ATOM 164 CD2 LEU A 13 -4.275 -1.366 3.888 1.00 15.21 C ATOM 0 H LEU A 13 -3.908 -0.367 -0.799 1.00 24.44 H new ATOM 0 HA LEU A 13 -4.767 -2.097 1.448 1.00 54.45 H new ATOM 0 HB2 LEU A 13 -4.026 0.778 1.210 1.00 33.54 H new ATOM 0 HB3 LEU A 13 -5.446 0.439 2.179 1.00 33.54 H new ATOM 0 HG LEU A 13 -2.679 -0.715 2.633 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -2.687 0.696 4.651 1.00 55.42 H new ATOM 0 HD12 LEU A 13 -2.814 1.667 3.166 1.00 55.42 H new ATOM 0 HD13 LEU A 13 -4.258 1.376 4.165 1.00 55.42 H new ATOM 0 HD21 LEU A 13 -3.625 -1.584 4.736 1.00 15.21 H new ATOM 0 HD22 LEU A 13 -5.232 -0.993 4.251 1.00 15.21 H new ATOM 0 HD23 LEU A 13 -4.436 -2.277 3.311 1.00 15.21 H new ATOM 176 N ARG A 14 -7.221 -1.670 1.126 1.00 3.53 N ATOM 177 CA ARG A 14 -8.634 -1.629 0.768 1.00 1.32 C ATOM 178 C ARG A 14 -9.360 -0.534 1.544 1.00 41.25 C ATOM 179 O ARG A 14 -10.566 -0.618 1.775 1.00 64.33 O ATOM 180 CB ARG A 14 -9.291 -2.983 1.041 1.00 5.44 C ATOM 181 CG ARG A 14 -8.632 -4.140 0.306 1.00 63.20 C ATOM 182 CD ARG A 14 -8.579 -3.889 -1.193 1.00 64.40 C ATOM 183 NE ARG A 14 -9.913 -3.769 -1.775 1.00 44.33 N ATOM 184 CZ ARG A 14 -10.738 -4.796 -1.942 1.00 43.42 C ATOM 185 NH1 ARG A 14 -10.368 -6.014 -1.572 1.00 53.52 N ATOM 186 NH2 ARG A 14 -11.936 -4.607 -2.479 1.00 3.12 N ATOM 0 H ARG A 14 -7.014 -2.214 1.963 1.00 3.53 H new ATOM 0 HA ARG A 14 -8.707 -1.406 -0.296 1.00 1.32 H new ATOM 0 HB2 ARG A 14 -9.263 -3.181 2.112 1.00 5.44 H new ATOM 0 HB3 ARG A 14 -10.341 -2.932 0.754 1.00 5.44 H new ATOM 0 HG2 ARG A 14 -7.622 -4.287 0.688 1.00 63.20 H new ATOM 0 HG3 ARG A 14 -9.184 -5.059 0.503 1.00 63.20 H new ATOM 0 HD2 ARG A 14 -8.015 -2.977 -1.388 1.00 64.40 H new ATOM 0 HD3 ARG A 14 -8.044 -4.705 -1.679 1.00 64.40 H new ATOM 0 HE ARG A 14 -10.229 -2.845 -2.070 1.00 44.33 H new ATOM 0 HH11 ARG A 14 -9.448 -6.164 -1.158 1.00 53.52 H new ATOM 0 HH12 ARG A 14 -11.003 -6.801 -1.701 1.00 53.52 H new ATOM 0 HH21 ARG A 14 -12.225 -3.671 -2.765 1.00 3.12 H new ATOM 0 HH22 ARG A 14 -12.568 -5.397 -2.606 1.00 3.12 H new ATOM 200 N ASP A 15 -8.615 0.491 1.945 1.00 72.52 N ATOM 201 CA ASP A 15 -9.188 1.603 2.695 1.00 10.12 C ATOM 202 C ASP A 15 -8.524 2.920 2.305 1.00 64.43 C ATOM 203 O ASP A 15 -9.185 3.955 2.210 1.00 54.33 O ATOM 204 CB ASP A 15 -9.033 1.366 4.198 1.00 15.55 C ATOM 205 CG ASP A 15 -10.237 1.842 4.986 1.00 14.14 C ATOM 206 OD1 ASP A 15 -10.627 3.017 4.822 1.00 2.21 O ATOM 207 OD2 ASP A 15 -10.790 1.040 5.767 1.00 50.21 O ATOM 0 H ASP A 15 -7.615 0.575 1.764 1.00 72.52 H new ATOM 0 HA ASP A 15 -10.249 1.665 2.452 1.00 10.12 H new ATOM 0 HB2 ASP A 15 -8.880 0.303 4.381 1.00 15.55 H new ATOM 0 HB3 ASP A 15 -8.142 1.883 4.554 1.00 15.55 H new