USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 11 SER OG : rot 104:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 -0.238 9.398 -6.734 1.00 0.00 N ATOM 49 CA PRO A 4 0.958 8.807 -6.136 1.00 0.00 C ATOM 50 C PRO A 4 0.704 8.300 -4.718 1.00 0.00 C ATOM 51 O PRO A 4 1.580 7.693 -4.102 1.00 0.00 O ATOM 52 CB PRO A 4 1.977 9.960 -6.119 1.00 0.00 C ATOM 53 CG PRO A 4 1.325 11.098 -6.840 1.00 0.00 C ATOM 54 CD PRO A 4 -0.155 10.861 -6.752 1.00 0.00 C ATOM 0 HA PRO A 4 1.299 7.937 -6.698 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.232 10.240 -5.097 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.905 9.668 -6.610 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.594 12.051 -6.385 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.651 11.138 -7.879 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.585 11.304 -5.853 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.686 11.288 -7.603 1.00 0.00 H new ATOM 62 N VAL A 5 -0.506 8.530 -4.214 1.00 0.00 N ATOM 63 CA VAL A 5 -0.877 8.074 -2.881 1.00 0.00 C ATOM 64 C VAL A 5 -1.341 6.634 -2.958 1.00 0.00 C ATOM 65 O VAL A 5 -1.064 5.818 -2.080 1.00 0.00 O ATOM 66 CB VAL A 5 -1.998 8.939 -2.274 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.261 8.538 -0.831 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.644 10.415 -2.368 1.00 0.00 C ATOM 0 H VAL A 5 -1.244 9.029 -4.710 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.001 8.160 -2.238 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.911 8.771 -2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.056 9.160 -0.420 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.563 7.491 -0.794 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.353 8.675 -0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.448 11.010 -1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.719 10.603 -1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.512 10.692 -3.414 1.00 0.00 H new ATOM 78 N LEU A 6 -2.037 6.339 -4.046 1.00 0.00 N ATOM 79 CA LEU A 6 -2.549 5.010 -4.310 1.00 0.00 C ATOM 80 C LEU A 6 -1.405 4.001 -4.343 1.00 0.00 C ATOM 81 O LEU A 6 -1.463 2.959 -3.692 1.00 0.00 O ATOM 82 CB LEU A 6 -3.290 5.035 -5.646 1.00 0.00 C ATOM 83 CG LEU A 6 -3.607 3.670 -6.261 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.877 3.096 -5.653 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.742 3.793 -7.771 1.00 0.00 C ATOM 0 H LEU A 6 -2.261 7.020 -4.771 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.235 4.708 -3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.226 5.577 -5.510 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.694 5.604 -6.360 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.786 2.988 -6.042 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.088 2.125 -6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.744 2.978 -4.578 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.710 3.773 -5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.968 2.815 -8.197 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.548 4.487 -8.009 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.807 4.165 -8.191 1.00 0.00 H new ATOM 97 N GLY A 7 -0.361 4.331 -5.097 1.00 0.00 N ATOM 98 CA GLY A 7 0.791 3.456 -5.195 1.00 0.00 C ATOM 99 C GLY A 7 1.564 3.385 -3.893 1.00 0.00 C ATOM 100 O GLY A 7 2.246 2.399 -3.620 1.00 0.00 O ATOM 0 H GLY A 7 -0.293 5.190 -5.642 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.463 2.455 -5.477 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.449 3.811 -5.988 1.00 0.00 H new ATOM 104 N LEU A 8 1.445 4.435 -3.086 1.00 0.00 N ATOM 105 CA LEU A 8 2.113 4.513 -1.800 1.00 0.00 C ATOM 106 C LEU A 8 1.378 3.657 -0.780 1.00 0.00 C ATOM 107 O LEU A 8 1.980 2.978 0.052 1.00 0.00 O ATOM 108 CB LEU A 8 2.121 5.977 -1.352 1.00 0.00 C ATOM 109 CG LEU A 8 1.637 6.227 0.068 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.599 5.627 1.083 1.00 0.00 C ATOM 111 CD2 LEU A 8 1.449 7.716 0.317 1.00 0.00 C ATOM 0 H LEU A 8 0.881 5.255 -3.310 1.00 0.00 H new ATOM 0 HA LEU A 8 3.135 4.143 -1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.136 6.362 -1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.498 6.552 -2.037 1.00 0.00 H new ATOM 0 HG LEU A 8 0.671 5.736 0.188 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.231 5.819 2.091 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.673 4.551 0.923 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.583 6.080 0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.102 7.873 1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.398 8.232 0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.711 8.111 -0.381 1.00 0.00 H new ATOM 123 N VAL A 9 0.063 3.718 -0.871 1.00 0.00 N ATOM 124 CA VAL A 9 -0.827 2.990 0.008 1.00 0.00 C ATOM 125 C VAL A 9 -0.878 1.536 -0.417 1.00 0.00 C ATOM 126 O VAL A 9 -0.678 0.629 0.388 1.00 0.00 O ATOM 127 CB VAL A 9 -2.225 3.650 -0.014 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.245 2.832 -0.802 1.00 0.00 C ATOM 129 CG2 VAL A 9 -2.718 3.905 1.403 1.00 0.00 C ATOM 0 H VAL A 9 -0.422 4.283 -1.568 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.460 3.023 1.034 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.119 4.605 -0.529 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.209 3.340 -0.786 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.908 2.726 -1.833 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.347 1.845 -0.350 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.703 4.370 1.367 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.782 2.960 1.942 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.022 4.569 1.916 1.00 0.00 H new ATOM 139 N GLY A 10 -1.089 1.332 -1.710 1.00 0.00 N ATOM 140 CA GLY A 10 -1.101 -0.004 -2.250 1.00 0.00 C ATOM 141 C GLY A 10 0.266 -0.625 -2.107 1.00 0.00 C ATOM 142 O GLY A 10 0.412 -1.847 -2.114 1.00 0.00 O ATOM 0 H GLY A 10 -1.252 2.072 -2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.842 -0.610 -1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.391 0.021 -3.300 1.00 0.00 H new ATOM 146 N SER A 11 1.277 0.236 -1.948 1.00 0.00 N ATOM 147 CA SER A 11 2.646 -0.233 -1.771 1.00 0.00 C ATOM 148 C SER A 11 2.768 -0.938 -0.430 1.00 0.00 C ATOM 149 O SER A 11 3.279 -2.055 -0.341 1.00 0.00 O ATOM 150 CB SER A 11 3.633 0.934 -1.841 1.00 0.00 C ATOM 151 OG SER A 11 4.238 1.015 -3.120 1.00 0.00 O ATOM 0 H SER A 11 1.170 1.250 -1.939 1.00 0.00 H new ATOM 0 HA SER A 11 2.886 -0.930 -2.574 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.114 1.867 -1.621 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.402 0.810 -1.079 1.00 0.00 H new ATOM 0 HG SER A 11 3.832 1.748 -3.628 1.00 0.00 H new ATOM 157 N ALA A 12 2.274 -0.277 0.611 1.00 0.00 N ATOM 158 CA ALA A 12 2.301 -0.828 1.955 1.00 0.00 C ATOM 159 C ALA A 12 1.138 -1.791 2.167 1.00 0.00 C ATOM 160 O ALA A 12 1.209 -2.688 3.007 1.00 0.00 O ATOM 161 CB ALA A 12 2.260 0.291 2.985 1.00 0.00 C ATOM 0 H ALA A 12 1.848 0.647 0.546 1.00 0.00 H new ATOM 0 HA ALA A 12 3.230 -1.384 2.080 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.281 -0.136 3.988 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.124 0.942 2.850 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.346 0.870 2.856 1.00 0.00 H new ATOM 167 N LEU A 13 0.063 -1.601 1.399 1.00 0.00 N ATOM 168 CA LEU A 13 -1.112 -2.461 1.510 1.00 0.00 C ATOM 169 C LEU A 13 -0.735 -3.916 1.292 1.00 0.00 C ATOM 170 O LEU A 13 -1.033 -4.781 2.114 1.00 0.00 O ATOM 171 CB LEU A 13 -2.144 -2.055 0.472 1.00 0.00 C ATOM 172 CG LEU A 13 -3.545 -2.630 0.686 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.599 -1.691 0.119 1.00 0.00 C ATOM 174 CD2 LEU A 13 -3.658 -4.007 0.049 1.00 0.00 C ATOM 0 H LEU A 13 -0.016 -0.864 0.699 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.526 -2.348 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.213 -0.967 0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.788 -2.364 -0.511 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.716 -2.731 1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.590 -2.116 0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.533 -0.725 0.620 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.431 -1.558 -0.950 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.661 -4.401 0.211 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.467 -3.930 -1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.927 -4.678 0.501 1.00 0.00 H new ATOM 186 N GLY A 14 -0.046 -4.167 0.188 1.00 0.00 N ATOM 187 CA GLY A 14 0.401 -5.509 -0.116 1.00 0.00 C ATOM 188 C GLY A 14 1.549 -5.903 0.782 1.00 0.00 C ATOM 189 O GLY A 14 1.841 -7.085 0.961 1.00 0.00 O ATOM 0 H GLY A 14 0.211 -3.463 -0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.424 -6.210 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.712 -5.567 -1.159 1.00 0.00 H new ATOM 193 N GLY A 15 2.200 -4.891 1.348 1.00 0.00 N ATOM 194 CA GLY A 15 3.324 -5.128 2.234 1.00 0.00 C ATOM 195 C GLY A 15 2.903 -5.745 3.552 1.00 0.00 C ATOM 196 O GLY A 15 3.586 -6.622 4.081 1.00 0.00 O ATOM 0 H GLY A 15 1.967 -3.908 1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.039 -5.786 1.740 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.837 -4.185 2.425 1.00 0.00 H new