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= 1.15 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 -0.099 9.324 -7.031 1.00 0.00 N ATOM 49 CA PRO A 4 1.139 8.828 -6.433 1.00 0.00 C ATOM 50 C PRO A 4 0.920 8.315 -5.013 1.00 0.00 C ATOM 51 O PRO A 4 1.807 7.699 -4.425 1.00 0.00 O ATOM 52 CB PRO A 4 2.071 10.052 -6.426 1.00 0.00 C ATOM 53 CG PRO A 4 1.359 11.111 -7.207 1.00 0.00 C ATOM 54 CD PRO A 4 -0.104 10.788 -7.119 1.00 0.00 C ATOM 0 HA PRO A 4 1.546 7.984 -6.989 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.271 10.385 -5.408 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.034 9.813 -6.878 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.564 12.100 -6.797 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.693 11.120 -8.244 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.569 11.246 -6.246 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.651 11.140 -7.993 1.00 0.00 H new ATOM 62 N VAL A 5 -0.276 8.552 -4.479 1.00 0.00 N ATOM 63 CA VAL A 5 -0.625 8.093 -3.141 1.00 0.00 C ATOM 64 C VAL A 5 -1.105 6.657 -3.217 1.00 0.00 C ATOM 65 O VAL A 5 -0.811 5.830 -2.354 1.00 0.00 O ATOM 66 CB VAL A 5 -1.728 8.965 -2.510 1.00 0.00 C ATOM 67 CG1 VAL A 5 -1.980 8.548 -1.069 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.355 10.438 -2.588 1.00 0.00 C ATOM 0 H VAL A 5 -1.020 9.061 -4.956 1.00 0.00 H new ATOM 0 HA VAL A 5 0.264 8.167 -2.514 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.649 8.817 -3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.762 9.175 -0.640 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.296 7.505 -1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.063 8.665 -0.491 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.146 11.038 -2.138 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.422 10.606 -2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.230 10.727 -3.632 1.00 0.00 H new ATOM 78 N LEU A 6 -1.834 6.378 -4.288 1.00 0.00 N ATOM 79 CA LEU A 6 -2.368 5.057 -4.552 1.00 0.00 C ATOM 80 C LEU A 6 -1.247 4.020 -4.571 1.00 0.00 C ATOM 81 O LEU A 6 -1.461 2.851 -4.252 1.00 0.00 O ATOM 82 CB LEU A 6 -3.100 5.092 -5.893 1.00 0.00 C ATOM 83 CG LEU A 6 -3.337 3.737 -6.562 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.383 2.942 -5.797 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.761 3.932 -8.010 1.00 0.00 C ATOM 0 H LEU A 6 -2.071 7.069 -5.000 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.063 4.772 -3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.065 5.576 -5.745 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.531 5.719 -6.579 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.404 3.173 -6.549 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.539 1.981 -6.287 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.040 2.777 -4.776 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.321 3.497 -5.780 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.926 2.960 -8.475 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.683 4.512 -8.044 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.978 4.464 -8.550 1.00 0.00 H new ATOM 97 N GLY A 7 -0.049 4.464 -4.943 1.00 0.00 N ATOM 98 CA GLY A 7 1.093 3.572 -4.991 1.00 0.00 C ATOM 99 C GLY A 7 1.675 3.328 -3.615 1.00 0.00 C ATOM 100 O GLY A 7 2.132 2.229 -3.309 1.00 0.00 O ATOM 0 H GLY A 7 0.150 5.428 -5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.793 2.622 -5.432 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.859 3.997 -5.639 1.00 0.00 H new ATOM 104 N LEU A 8 1.642 4.363 -2.785 1.00 0.00 N ATOM 105 CA LEU A 8 2.154 4.286 -1.417 1.00 0.00 C ATOM 106 C LEU A 8 1.172 3.545 -0.522 1.00 0.00 C ATOM 107 O LEU A 8 1.555 2.888 0.446 1.00 0.00 O ATOM 108 CB LEU A 8 2.382 5.689 -0.847 1.00 0.00 C ATOM 109 CG LEU A 8 2.533 6.797 -1.883 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.732 8.144 -1.204 1.00 0.00 C ATOM 111 CD2 LEU A 8 3.685 6.494 -2.828 1.00 0.00 C ATOM 0 H LEU A 8 1.262 5.276 -3.036 1.00 0.00 H new ATOM 0 HA LEU A 8 3.101 3.747 -1.445 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.546 5.938 -0.193 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.278 5.670 -0.227 1.00 0.00 H new ATOM 0 HG LEU A 8 1.615 6.844 -2.469 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.838 8.921 -1.961 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.870 8.365 -0.575 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.631 8.112 -0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.776 7.297 -3.560 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.611 6.415 -2.259 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.495 5.553 -3.344 1.00 0.00 H new ATOM 123 N VAL A 9 -0.100 3.667 -0.867 1.00 0.00 N ATOM 124 CA VAL A 9 -1.177 3.036 -0.127 1.00 0.00 C ATOM 125 C VAL A 9 -1.226 1.560 -0.472 1.00 0.00 C ATOM 126 O VAL A 9 -1.225 0.700 0.405 1.00 0.00 O ATOM 127 CB VAL A 9 -2.520 3.742 -0.437 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.415 2.918 -1.357 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.250 4.086 0.853 1.00 0.00 C ATOM 0 H VAL A 9 -0.414 4.209 -1.672 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.997 3.130 0.944 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.282 4.663 -0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.343 3.459 -1.542 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.902 2.743 -2.303 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.640 1.962 -0.885 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.192 4.582 0.617 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.451 3.172 1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.631 4.751 1.455 1.00 0.00 H new ATOM 139 N GLY A 10 -1.210 1.282 -1.766 1.00 0.00 N ATOM 140 CA GLY A 10 -1.196 -0.084 -2.226 1.00 0.00 C ATOM 141 C GLY A 10 0.126 -0.728 -1.889 1.00 0.00 C ATOM 142 O GLY A 10 0.234 -1.952 -1.811 1.00 0.00 O ATOM 0 H GLY A 10 -1.206 1.984 -2.506 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.010 -0.641 -1.762 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.361 -0.116 -3.303 1.00 0.00 H new ATOM 146 N SER A 11 1.138 0.115 -1.664 1.00 0.00 N ATOM 147 CA SER A 11 2.464 -0.374 -1.304 1.00 0.00 C ATOM 148 C SER A 11 2.484 -0.758 0.167 1.00 0.00 C ATOM 149 O SER A 11 3.064 -1.772 0.553 1.00 0.00 O ATOM 150 CB SER A 11 3.528 0.690 -1.581 1.00 0.00 C ATOM 151 OG SER A 11 3.979 0.625 -2.922 1.00 0.00 O ATOM 0 H SER A 11 1.062 1.130 -1.725 1.00 0.00 H new ATOM 0 HA SER A 11 2.690 -1.250 -1.912 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.118 1.680 -1.380 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.371 0.551 -0.904 1.00 0.00 H new ATOM 0 HG SER A 11 3.582 1.359 -3.436 1.00 0.00 H new ATOM 157 N ALA A 12 1.827 0.062 0.982 1.00 0.00 N ATOM 158 CA ALA A 12 1.745 -0.179 2.412 1.00 0.00 C ATOM 159 C ALA A 12 0.643 -1.183 2.726 1.00 0.00 C ATOM 160 O ALA A 12 0.742 -1.946 3.687 1.00 0.00 O ATOM 161 CB ALA A 12 1.502 1.126 3.155 1.00 0.00 C ATOM 0 H ALA A 12 1.342 0.903 0.670 1.00 0.00 H new ATOM 0 HA ALA A 12 2.695 -0.598 2.745 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.443 0.930 4.226 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.323 1.815 2.957 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.566 1.569 2.815 1.00 0.00 H new ATOM 167 N LEU A 13 -0.408 -1.181 1.908 1.00 0.00 N ATOM 168 CA LEU A 13 -1.525 -2.100 2.107 1.00 0.00 C ATOM 169 C LEU A 13 -1.079 -3.536 1.890 1.00 0.00 C ATOM 170 O LEU A 13 -1.280 -4.400 2.744 1.00 0.00 O ATOM 171 CB LEU A 13 -2.643 -1.771 1.135 1.00 0.00 C ATOM 172 CG LEU A 13 -3.756 -0.878 1.690 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.565 -1.626 2.738 1.00 0.00 C ATOM 174 CD2 LEU A 13 -3.176 0.401 2.276 1.00 0.00 C ATOM 0 H LEU A 13 -0.509 -0.558 1.107 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.883 -1.990 3.131 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.210 -1.282 0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.088 -2.704 0.790 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.420 -0.607 0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.352 -0.977 3.122 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.013 -2.512 2.288 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.911 -1.926 3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.983 1.022 2.665 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.488 0.152 3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.641 0.947 1.499 1.00 0.00 H new ATOM 186 N GLY A 14 -0.444 -3.773 0.751 1.00 0.00 N ATOM 187 CA GLY A 14 0.056 -5.095 0.443 1.00 0.00 C ATOM 188 C GLY A 14 1.262 -5.422 1.291 1.00 0.00 C ATOM 189 O GLY A 14 1.623 -6.587 1.463 1.00 0.00 O ATOM 0 H GLY A 14 -0.266 -3.070 0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.727 -5.834 0.615 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.322 -5.152 -0.613 1.00 0.00 H new ATOM 193 N GLY A 15 1.888 -4.374 1.818 1.00 0.00 N ATOM 194 CA GLY A 15 3.065 -4.545 2.649 1.00 0.00 C ATOM 195 C GLY A 15 2.794 -5.379 3.886 1.00 0.00 C ATOM 196 O GLY A 15 3.556 -6.290 4.206 1.00 0.00 O ATOM 0 H GLY A 15 1.599 -3.405 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.853 -5.018 2.063 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.437 -3.566 2.951 1.00 0.00 H new