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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 0.165 8.832 -6.800 1.00 0.00 N ATOM 49 CA PRO A 4 1.245 8.191 -6.069 1.00 0.00 C ATOM 50 C PRO A 4 0.807 7.793 -4.662 1.00 0.00 C ATOM 51 O PRO A 4 1.564 7.167 -3.920 1.00 0.00 O ATOM 52 CB PRO A 4 2.337 9.272 -6.006 1.00 0.00 C ATOM 53 CG PRO A 4 1.745 10.505 -6.624 1.00 0.00 C ATOM 54 CD PRO A 4 0.259 10.287 -6.699 1.00 0.00 C ATOM 0 HA PRO A 4 1.579 7.270 -6.548 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.639 9.460 -4.976 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.229 8.956 -6.547 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.976 11.386 -6.025 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.161 10.677 -7.617 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.253 10.668 -5.815 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.182 10.784 -7.563 1.00 0.00 H new ATOM 62 N VAL A 5 -0.432 8.145 -4.307 1.00 0.00 N ATOM 63 CA VAL A 5 -0.979 7.810 -2.998 1.00 0.00 C ATOM 64 C VAL A 5 -1.550 6.406 -3.035 1.00 0.00 C ATOM 65 O VAL A 5 -1.437 5.638 -2.080 1.00 0.00 O ATOM 66 CB VAL A 5 -2.084 8.799 -2.578 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.557 8.504 -1.161 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.591 10.235 -2.698 1.00 0.00 C ATOM 0 H VAL A 5 -1.072 8.662 -4.911 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.172 7.871 -2.268 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.932 8.674 -3.251 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.337 9.213 -0.883 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.954 7.490 -1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.719 8.598 -0.471 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.385 10.919 -2.397 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.725 10.378 -2.052 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.310 10.438 -3.731 1.00 0.00 H new ATOM 78 N LEU A 6 -2.151 6.087 -4.170 1.00 0.00 N ATOM 79 CA LEU A 6 -2.746 4.786 -4.400 1.00 0.00 C ATOM 80 C LEU A 6 -1.682 3.696 -4.313 1.00 0.00 C ATOM 81 O LEU A 6 -1.855 2.698 -3.614 1.00 0.00 O ATOM 82 CB LEU A 6 -3.413 4.791 -5.778 1.00 0.00 C ATOM 83 CG LEU A 6 -3.699 3.414 -6.395 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.191 3.115 -6.365 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.169 3.344 -7.822 1.00 0.00 C ATOM 0 H LEU A 6 -2.239 6.728 -4.959 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.496 4.578 -3.637 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.354 5.335 -5.702 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.777 5.349 -6.465 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.184 2.659 -5.801 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.375 2.135 -6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.542 3.120 -5.333 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.726 3.875 -6.934 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.382 2.361 -8.241 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.654 4.109 -8.428 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.092 3.512 -7.819 1.00 0.00 H new ATOM 97 N GLY A 7 -0.575 3.905 -5.019 1.00 0.00 N ATOM 98 CA GLY A 7 0.509 2.941 -5.003 1.00 0.00 C ATOM 99 C GLY A 7 1.227 2.911 -3.667 1.00 0.00 C ATOM 100 O GLY A 7 1.854 1.915 -3.316 1.00 0.00 O ATOM 0 H GLY A 7 -0.410 4.725 -5.602 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.115 1.949 -5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.221 3.184 -5.791 1.00 0.00 H new ATOM 104 N LEU A 8 1.121 4.009 -2.924 1.00 0.00 N ATOM 105 CA LEU A 8 1.740 4.139 -1.616 1.00 0.00 C ATOM 106 C LEU A 8 0.933 3.377 -0.575 1.00 0.00 C ATOM 107 O LEU A 8 1.474 2.776 0.353 1.00 0.00 O ATOM 108 CB LEU A 8 1.787 5.627 -1.260 1.00 0.00 C ATOM 109 CG LEU A 8 1.276 5.985 0.127 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.198 5.431 1.205 1.00 0.00 C ATOM 111 CD2 LEU A 8 1.120 7.493 0.267 1.00 0.00 C ATOM 0 H LEU A 8 0.600 4.835 -3.217 1.00 0.00 H new ATOM 0 HA LEU A 8 2.747 3.723 -1.634 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.817 5.972 -1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.202 6.178 -1.997 1.00 0.00 H new ATOM 0 HG LEU A 8 0.295 5.528 0.258 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.811 5.700 2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.247 4.345 1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.196 5.850 1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.753 7.730 1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.085 7.975 0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.409 7.856 -0.476 1.00 0.00 H new ATOM 123 N VAL A 9 -0.372 3.430 -0.761 1.00 0.00 N ATOM 124 CA VAL A 9 -1.326 2.785 0.116 1.00 0.00 C ATOM 125 C VAL A 9 -1.353 1.302 -0.183 1.00 0.00 C ATOM 126 O VAL A 9 -1.247 0.465 0.713 1.00 0.00 O ATOM 127 CB VAL A 9 -2.715 3.439 -0.074 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.659 2.576 -0.908 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.339 3.777 1.272 1.00 0.00 C ATOM 0 H VAL A 9 -0.804 3.930 -1.538 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.037 2.911 1.159 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.558 4.363 -0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.619 3.082 -1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.227 2.414 -1.896 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.806 1.615 -0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.315 4.236 1.116 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.456 2.865 1.858 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.693 4.472 1.808 1.00 0.00 H new ATOM 139 N GLY A 10 -1.436 0.993 -1.468 1.00 0.00 N ATOM 140 CA GLY A 10 -1.411 -0.380 -1.897 1.00 0.00 C ATOM 141 C GLY A 10 -0.076 -0.997 -1.558 1.00 0.00 C ATOM 142 O GLY A 10 0.049 -2.217 -1.450 1.00 0.00 O ATOM 0 H GLY A 10 -1.520 1.676 -2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.213 -0.937 -1.412 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.587 -0.438 -2.971 1.00 0.00 H new ATOM 146 N SER A 11 0.928 -0.135 -1.361 1.00 0.00 N ATOM 147 CA SER A 11 2.261 -0.603 -0.999 1.00 0.00 C ATOM 148 C SER A 11 2.258 -1.065 0.448 1.00 0.00 C ATOM 149 O SER A 11 2.808 -2.115 0.784 1.00 0.00 O ATOM 150 CB SER A 11 3.304 0.501 -1.188 1.00 0.00 C ATOM 151 OG SER A 11 4.386 0.048 -1.984 1.00 0.00 O ATOM 0 H SER A 11 0.840 0.878 -1.446 1.00 0.00 H new ATOM 0 HA SER A 11 2.525 -1.434 -1.653 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.840 1.368 -1.659 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.674 0.826 -0.216 1.00 0.00 H new ATOM 0 HG SER A 11 5.038 0.772 -2.092 1.00 0.00 H new ATOM 157 N ALA A 12 1.617 -0.271 1.298 1.00 0.00 N ATOM 158 CA ALA A 12 1.516 -0.584 2.712 1.00 0.00 C ATOM 159 C ALA A 12 0.413 -1.606 2.958 1.00 0.00 C ATOM 160 O ALA A 12 0.481 -2.389 3.905 1.00 0.00 O ATOM 161 CB ALA A 12 1.255 0.681 3.515 1.00 0.00 C ATOM 0 H ALA A 12 1.158 0.599 1.027 1.00 0.00 H new ATOM 0 HA ALA A 12 2.462 -1.016 3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.182 0.431 4.573 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.075 1.383 3.364 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.321 1.136 3.184 1.00 0.00 H new ATOM 167 N LEU A 13 -0.607 -1.597 2.099 1.00 0.00 N ATOM 168 CA LEU A 13 -1.719 -2.532 2.237 1.00 0.00 C ATOM 169 C LEU A 13 -1.260 -3.951 1.955 1.00 0.00 C ATOM 170 O LEU A 13 -1.459 -4.857 2.763 1.00 0.00 O ATOM 171 CB LEU A 13 -2.829 -2.160 1.268 1.00 0.00 C ATOM 172 CG LEU A 13 -4.213 -2.727 1.598 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.178 -4.248 1.629 1.00 0.00 C ATOM 174 CD2 LEU A 13 -4.717 -2.175 2.924 1.00 0.00 C ATOM 0 H LEU A 13 -0.684 -0.958 1.308 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.091 -2.477 3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.902 -1.073 1.227 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.546 -2.499 0.271 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.904 -2.418 0.814 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.171 -4.630 1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.867 -4.625 0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.471 -4.580 2.389 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.701 -2.590 3.140 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.024 -2.450 3.719 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.786 -1.089 2.863 1.00 0.00 H new ATOM 186 N GLY A 14 -0.613 -4.127 0.812 1.00 0.00 N ATOM 187 CA GLY A 14 -0.097 -5.427 0.446 1.00 0.00 C ATOM 188 C GLY A 14 1.150 -5.745 1.236 1.00 0.00 C ATOM 189 O GLY A 14 1.549 -6.903 1.358 1.00 0.00 O ATOM 0 H GLY A 14 -0.437 -3.389 0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.854 -6.189 0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.126 -5.449 -0.621 1.00 0.00 H new ATOM 193 N GLY A 15 1.768 -4.695 1.771 1.00 0.00 N ATOM 194 CA GLY A 15 2.982 -4.859 2.550 1.00 0.00 C ATOM 195 C GLY A 15 2.753 -5.625 3.838 1.00 0.00 C ATOM 196 O GLY A 15 3.612 -6.393 4.271 1.00 0.00 O ATOM 0 H GLY A 15 1.448 -3.731 1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.726 -5.381 1.949 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.394 -3.877 2.784 1.00 0.00 H new