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 -0.261 9.107 -6.546 1.00 0.00 N ATOM 49 CA PRO A 4 0.848 8.428 -5.894 1.00 0.00 C ATOM 50 C PRO A 4 0.470 7.904 -4.511 1.00 0.00 C ATOM 51 O PRO A 4 1.278 7.263 -3.840 1.00 0.00 O ATOM 52 CB PRO A 4 1.891 9.528 -5.785 1.00 0.00 C ATOM 53 CG PRO A 4 1.086 10.756 -5.566 1.00 0.00 C ATOM 54 CD PRO A 4 -0.204 10.564 -6.327 1.00 0.00 C ATOM 0 HA PRO A 4 1.184 7.549 -6.444 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.579 9.347 -4.959 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.493 9.600 -6.691 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.891 10.908 -4.504 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.619 11.638 -5.922 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.063 10.918 -5.757 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.199 11.112 -7.269 1.00 0.00 H new ATOM 62 N VAL A 5 -0.772 8.162 -4.097 1.00 0.00 N ATOM 63 CA VAL A 5 -1.255 7.695 -2.802 1.00 0.00 C ATOM 64 C VAL A 5 -1.744 6.266 -2.935 1.00 0.00 C ATOM 65 O VAL A 5 -1.572 5.439 -2.040 1.00 0.00 O ATOM 66 CB VAL A 5 -2.400 8.578 -2.271 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.763 8.186 -0.847 1.00 0.00 C ATOM 68 CG2 VAL A 5 -2.020 10.049 -2.346 1.00 0.00 C ATOM 0 H VAL A 5 -1.457 8.689 -4.639 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.429 7.750 -2.093 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.276 8.420 -2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.574 8.821 -0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.083 7.144 -0.827 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.893 8.311 -0.202 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.841 10.657 -1.967 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.129 10.226 -1.743 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.817 10.320 -3.382 1.00 0.00 H new ATOM 78 N LEU A 6 -2.343 5.995 -4.084 1.00 0.00 N ATOM 79 CA LEU A 6 -2.862 4.683 -4.404 1.00 0.00 C ATOM 80 C LEU A 6 -1.736 3.654 -4.404 1.00 0.00 C ATOM 81 O LEU A 6 -1.841 2.600 -3.778 1.00 0.00 O ATOM 82 CB LEU A 6 -3.533 4.751 -5.773 1.00 0.00 C ATOM 83 CG LEU A 6 -3.857 3.405 -6.424 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.060 2.762 -5.749 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.107 3.587 -7.913 1.00 0.00 C ATOM 0 H LEU A 6 -2.481 6.686 -4.822 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.591 4.376 -3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.459 5.318 -5.675 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.885 5.312 -6.446 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.002 2.741 -6.297 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.276 1.806 -6.225 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.842 2.601 -4.693 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.925 3.418 -5.845 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.336 2.622 -8.364 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.947 4.265 -8.061 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.217 4.005 -8.383 1.00 0.00 H new ATOM 97 N GLY A 7 -0.652 3.979 -5.103 1.00 0.00 N ATOM 98 CA GLY A 7 0.489 3.086 -5.166 1.00 0.00 C ATOM 99 C GLY A 7 1.220 3.001 -3.841 1.00 0.00 C ATOM 100 O GLY A 7 1.915 2.025 -3.568 1.00 0.00 O ATOM 0 H GLY A 7 -0.545 4.847 -5.628 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.154 2.091 -5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.177 3.431 -5.938 1.00 0.00 H new ATOM 104 N LEU A 8 1.050 4.029 -3.015 1.00 0.00 N ATOM 105 CA LEU A 8 1.674 4.093 -1.706 1.00 0.00 C ATOM 106 C LEU A 8 0.933 3.188 -0.734 1.00 0.00 C ATOM 107 O LEU A 8 1.525 2.527 0.119 1.00 0.00 O ATOM 108 CB LEU A 8 1.619 5.544 -1.222 1.00 0.00 C ATOM 109 CG LEU A 8 1.087 5.742 0.189 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.034 5.138 1.215 1.00 0.00 C ATOM 111 CD2 LEU A 8 0.851 7.218 0.473 1.00 0.00 C ATOM 0 H LEU A 8 0.474 4.840 -3.239 1.00 0.00 H new ATOM 0 HA LEU A 8 2.709 3.757 -1.764 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.623 5.965 -1.276 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.996 6.115 -1.910 1.00 0.00 H new ATOM 0 HG LEU A 8 0.131 5.224 0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.632 5.292 2.216 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.140 4.070 1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.009 5.619 1.137 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.471 7.337 1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.790 7.763 0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.123 7.613 -0.236 1.00 0.00 H new ATOM 123 N VAL A 9 -0.377 3.183 -0.893 1.00 0.00 N ATOM 124 CA VAL A 9 -1.273 2.399 -0.072 1.00 0.00 C ATOM 125 C VAL A 9 -1.227 0.952 -0.522 1.00 0.00 C ATOM 126 O VAL A 9 -1.063 0.037 0.282 1.00 0.00 O ATOM 127 CB VAL A 9 -2.698 2.988 -0.167 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.623 2.138 -1.032 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.289 3.186 1.221 1.00 0.00 C ATOM 0 H VAL A 9 -0.853 3.733 -1.608 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.965 2.434 0.973 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.611 3.959 -0.655 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.612 2.596 -1.066 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.218 2.073 -2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.701 1.137 -0.607 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.293 3.602 1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.337 2.227 1.736 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.661 3.872 1.789 1.00 0.00 H new ATOM 139 N GLY A 10 -1.315 0.769 -1.831 1.00 0.00 N ATOM 140 CA GLY A 10 -1.224 -0.552 -2.399 1.00 0.00 C ATOM 141 C GLY A 10 0.168 -1.099 -2.202 1.00 0.00 C ATOM 142 O GLY A 10 0.383 -2.311 -2.228 1.00 0.00 O ATOM 0 H GLY A 10 -1.448 1.519 -2.510 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.953 -1.211 -1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.464 -0.518 -3.462 1.00 0.00 H new ATOM 146 N SER A 11 1.121 -0.188 -1.977 1.00 0.00 N ATOM 147 CA SER A 11 2.505 -0.584 -1.745 1.00 0.00 C ATOM 148 C SER A 11 2.641 -1.161 -0.344 1.00 0.00 C ATOM 149 O SER A 11 3.288 -2.188 -0.137 1.00 0.00 O ATOM 150 CB SER A 11 3.448 0.610 -1.914 1.00 0.00 C ATOM 151 OG SER A 11 4.680 0.390 -1.249 1.00 0.00 O ATOM 0 H SER A 11 0.957 0.818 -1.952 1.00 0.00 H new ATOM 0 HA SER A 11 2.780 -1.342 -2.479 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.631 0.785 -2.974 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.975 1.509 -1.519 1.00 0.00 H new ATOM 0 HG SER A 11 5.263 1.168 -1.375 1.00 0.00 H new ATOM 157 N ALA A 12 2.008 -0.493 0.615 1.00 0.00 N ATOM 158 CA ALA A 12 2.035 -0.929 1.999 1.00 0.00 C ATOM 159 C ALA A 12 0.999 -2.022 2.241 1.00 0.00 C ATOM 160 O ALA A 12 1.172 -2.870 3.116 1.00 0.00 O ATOM 161 CB ALA A 12 1.790 0.250 2.929 1.00 0.00 C ATOM 0 H ALA A 12 1.468 0.357 0.453 1.00 0.00 H new ATOM 0 HA ALA A 12 3.022 -1.341 2.210 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.813 -0.092 3.964 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.566 1.000 2.777 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.815 0.687 2.713 1.00 0.00 H new ATOM 167 N LEU A 13 -0.079 -1.998 1.458 1.00 0.00 N ATOM 168 CA LEU A 13 -1.136 -2.995 1.596 1.00 0.00 C ATOM 169 C LEU A 13 -0.594 -4.390 1.332 1.00 0.00 C ATOM 170 O LEU A 13 -0.759 -5.299 2.146 1.00 0.00 O ATOM 171 CB LEU A 13 -2.254 -2.704 0.612 1.00 0.00 C ATOM 172 CG LEU A 13 -3.292 -1.683 1.083 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.215 -1.291 -0.061 1.00 0.00 C ATOM 174 CD2 LEU A 13 -4.097 -2.239 2.249 1.00 0.00 C ATOM 0 H LEU A 13 -0.242 -1.305 0.728 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.519 -2.947 2.615 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.813 -2.346 -0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.766 -3.639 0.383 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.765 -0.791 1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.946 -0.564 0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.628 -0.851 -0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.733 -2.176 -0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.830 -1.499 2.571 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.612 -3.147 1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.427 -2.469 3.077 1.00 0.00 H new ATOM 186 N GLY A 14 0.078 -4.542 0.199 1.00 0.00 N ATOM 187 CA GLY A 14 0.665 -5.819 -0.145 1.00 0.00 C ATOM 188 C GLY A 14 1.811 -6.149 0.780 1.00 0.00 C ATOM 189 O GLY A 14 2.204 -7.308 0.920 1.00 0.00 O ATOM 0 H GLY A 14 0.226 -3.802 -0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.093 -6.600 -0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.019 -5.796 -1.176 1.00 0.00 H new ATOM 193 N GLY A 15 2.346 -5.111 1.415 1.00 0.00 N ATOM 194 CA GLY A 15 3.454 -5.287 2.335 1.00 0.00 C ATOM 195 C GLY A 15 3.017 -5.884 3.657 1.00 0.00 C ATOM 196 O GLY A 15 3.737 -6.684 4.254 1.00 0.00 O ATOM 0 H GLY A 15 2.030 -4.147 1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.203 -5.933 1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.931 -4.323 2.514 1.00 0.00 H new