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 -0.254 9.055 -6.997 1.00 0.00 N ATOM 49 CA PRO A 4 0.983 8.712 -6.318 1.00 0.00 C ATOM 50 C PRO A 4 0.730 8.209 -4.903 1.00 0.00 C ATOM 51 O PRO A 4 1.614 7.635 -4.273 1.00 0.00 O ATOM 52 CB PRO A 4 1.762 10.036 -6.288 1.00 0.00 C ATOM 53 CG PRO A 4 0.824 11.088 -6.805 1.00 0.00 C ATOM 54 CD PRO A 4 -0.551 10.477 -6.839 1.00 0.00 C ATOM 0 HA PRO A 4 1.518 7.908 -6.822 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.090 10.271 -5.276 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.657 9.975 -6.907 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.839 11.967 -6.161 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.124 11.416 -7.800 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.108 10.677 -5.924 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.147 10.863 -7.666 1.00 0.00 H new ATOM 62 N VAL A 5 -0.493 8.409 -4.418 1.00 0.00 N ATOM 63 CA VAL A 5 -0.869 7.954 -3.083 1.00 0.00 C ATOM 64 C VAL A 5 -1.285 6.496 -3.149 1.00 0.00 C ATOM 65 O VAL A 5 -1.027 5.711 -2.237 1.00 0.00 O ATOM 66 CB VAL A 5 -2.026 8.791 -2.506 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.346 8.358 -1.083 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.686 10.274 -2.556 1.00 0.00 C ATOM 0 H VAL A 5 -1.239 8.882 -4.928 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.006 8.073 -2.427 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.912 8.622 -3.118 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.166 8.962 -0.695 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.636 7.307 -1.079 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.466 8.494 -0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.514 10.851 -2.145 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.787 10.461 -1.969 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.514 10.573 -3.590 1.00 0.00 H new ATOM 78 N LEU A 6 -1.918 6.151 -4.260 1.00 0.00 N ATOM 79 CA LEU A 6 -2.376 4.800 -4.512 1.00 0.00 C ATOM 80 C LEU A 6 -1.200 3.824 -4.478 1.00 0.00 C ATOM 81 O LEU A 6 -1.362 2.651 -4.142 1.00 0.00 O ATOM 82 CB LEU A 6 -3.081 4.774 -5.872 1.00 0.00 C ATOM 83 CG LEU A 6 -3.051 3.442 -6.627 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.973 2.429 -5.962 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.443 3.656 -8.081 1.00 0.00 C ATOM 0 H LEU A 6 -2.128 6.806 -5.013 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.077 4.489 -3.737 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.122 5.059 -5.723 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.629 5.537 -6.506 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.036 3.045 -6.597 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.938 1.489 -6.513 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.648 2.260 -4.935 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.994 2.812 -5.961 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.418 2.703 -8.609 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.450 4.071 -8.129 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.742 4.348 -8.549 1.00 0.00 H new ATOM 97 N GLY A 7 -0.014 4.324 -4.822 1.00 0.00 N ATOM 98 CA GLY A 7 1.177 3.493 -4.820 1.00 0.00 C ATOM 99 C GLY A 7 1.716 3.274 -3.420 1.00 0.00 C ATOM 100 O GLY A 7 2.182 2.186 -3.086 1.00 0.00 O ATOM 0 H GLY A 7 0.142 5.292 -5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.947 2.529 -5.275 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.946 3.960 -5.435 1.00 0.00 H new ATOM 104 N LEU A 8 1.635 4.317 -2.603 1.00 0.00 N ATOM 105 CA LEU A 8 2.099 4.261 -1.216 1.00 0.00 C ATOM 106 C LEU A 8 1.121 3.462 -0.369 1.00 0.00 C ATOM 107 O LEU A 8 1.490 2.840 0.627 1.00 0.00 O ATOM 108 CB LEU A 8 2.215 5.672 -0.635 1.00 0.00 C ATOM 109 CG LEU A 8 2.417 6.781 -1.659 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.544 8.130 -0.968 1.00 0.00 C ATOM 111 CD2 LEU A 8 3.640 6.497 -2.522 1.00 0.00 C ATOM 0 H LEU A 8 1.249 5.221 -2.877 1.00 0.00 H new ATOM 0 HA LEU A 8 3.077 3.780 -1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.312 5.887 -0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.049 5.691 0.067 1.00 0.00 H new ATOM 0 HG LEU A 8 1.543 6.813 -2.309 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.688 8.910 -1.716 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.636 8.335 -0.400 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.399 8.114 -0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.768 7.300 -3.248 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.525 6.435 -1.889 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.503 5.552 -3.048 1.00 0.00 H new ATOM 123 N VAL A 9 -0.130 3.493 -0.794 1.00 0.00 N ATOM 124 CA VAL A 9 -1.208 2.797 -0.123 1.00 0.00 C ATOM 125 C VAL A 9 -1.131 1.321 -0.460 1.00 0.00 C ATOM 126 O VAL A 9 -1.180 0.461 0.417 1.00 0.00 O ATOM 127 CB VAL A 9 -2.565 3.410 -0.542 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.337 2.507 -1.498 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.403 3.738 0.684 1.00 0.00 C ATOM 0 H VAL A 9 -0.426 4.008 -1.623 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.115 2.906 0.958 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.350 4.333 -1.080 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.282 2.981 -1.763 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.748 2.344 -2.400 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.534 1.550 -1.015 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.354 4.168 0.370 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.587 2.827 1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.869 4.454 1.309 1.00 0.00 H new ATOM 139 N GLY A 10 -0.949 1.049 -1.743 1.00 0.00 N ATOM 140 CA GLY A 10 -0.798 -0.312 -2.195 1.00 0.00 C ATOM 141 C GLY A 10 0.522 -0.866 -1.716 1.00 0.00 C ATOM 142 O GLY A 10 0.704 -2.079 -1.622 1.00 0.00 O ATOM 0 H GLY A 10 -0.903 1.752 -2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.618 -0.923 -1.818 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.846 -0.351 -3.283 1.00 0.00 H new ATOM 146 N SER A 11 1.445 0.044 -1.388 1.00 0.00 N ATOM 147 CA SER A 11 2.755 -0.352 -0.887 1.00 0.00 C ATOM 148 C SER A 11 2.633 -0.784 0.566 1.00 0.00 C ATOM 149 O SER A 11 3.189 -1.803 0.977 1.00 0.00 O ATOM 150 CB SER A 11 3.755 0.801 -1.011 1.00 0.00 C ATOM 151 OG SER A 11 4.675 0.566 -2.063 1.00 0.00 O ATOM 0 H SER A 11 1.306 1.052 -1.461 1.00 0.00 H new ATOM 0 HA SER A 11 3.122 -1.186 -1.485 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.220 1.733 -1.193 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.295 0.921 -0.072 1.00 0.00 H new ATOM 0 HG SER A 11 5.302 1.317 -2.123 1.00 0.00 H new ATOM 157 N ALA A 12 1.880 -0.004 1.335 1.00 0.00 N ATOM 158 CA ALA A 12 1.656 -0.298 2.740 1.00 0.00 C ATOM 159 C ALA A 12 0.579 -1.366 2.896 1.00 0.00 C ATOM 160 O ALA A 12 0.596 -2.146 3.848 1.00 0.00 O ATOM 161 CB ALA A 12 1.266 0.968 3.491 1.00 0.00 C ATOM 0 H ALA A 12 1.414 0.840 1.003 1.00 0.00 H new ATOM 0 HA ALA A 12 2.583 -0.680 3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.102 0.731 4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.066 1.703 3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.351 1.377 3.064 1.00 0.00 H new ATOM 167 N LEU A 13 -0.358 -1.399 1.948 1.00 0.00 N ATOM 168 CA LEU A 13 -1.438 -2.379 1.982 1.00 0.00 C ATOM 169 C LEU A 13 -0.895 -3.779 1.753 1.00 0.00 C ATOM 170 O LEU A 13 -1.141 -4.694 2.538 1.00 0.00 O ATOM 171 CB LEU A 13 -2.457 -2.060 0.903 1.00 0.00 C ATOM 172 CG LEU A 13 -3.524 -1.035 1.292 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.478 -0.792 0.132 1.00 0.00 C ATOM 174 CD2 LEU A 13 -4.286 -1.503 2.522 1.00 0.00 C ATOM 0 H LEU A 13 -0.389 -0.761 1.152 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.911 -2.335 2.963 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.928 -1.693 0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.955 -2.985 0.612 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.029 -0.094 1.531 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.230 -0.060 0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.920 -0.414 -0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.968 -1.727 -0.138 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.041 -0.763 2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.771 -2.456 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.593 -1.626 3.354 1.00 0.00 H new ATOM 186 N GLY A 14 -0.127 -3.926 0.682 1.00 0.00 N ATOM 187 CA GLY A 14 0.476 -5.204 0.370 1.00 0.00 C ATOM 188 C GLY A 14 1.592 -5.521 1.340 1.00 0.00 C ATOM 189 O GLY A 14 1.996 -6.674 1.492 1.00 0.00 O ATOM 0 H GLY A 14 0.089 -3.179 0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.280 -5.988 0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.866 -5.189 -0.648 1.00 0.00 H new ATOM 193 N GLY A 15 2.096 -4.473 1.990 1.00 0.00 N ATOM 194 CA GLY A 15 3.180 -4.629 2.945 1.00 0.00 C ATOM 195 C GLY A 15 2.840 -5.581 4.075 1.00 0.00 C ATOM 196 O GLY A 15 3.514 -6.594 4.264 1.00 0.00 O ATOM 0 H GLY A 15 1.770 -3.514 1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.066 -4.993 2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.433 -3.654 3.362 1.00 0.00 H new