USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 76 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.212 (180deg=-0.212) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.479 -1.999 -2.765 1.00 0.00 N ATOM 2 CA GLY A 1 -10.311 -2.899 -3.863 1.00 0.00 C ATOM 3 C GLY A 1 -8.853 -3.280 -3.943 1.00 0.00 C ATOM 4 O GLY A 1 -8.507 -4.442 -4.159 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.479 -1.723 -2.692 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.929 -3.786 -3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.632 -2.429 -4.792 1.00 0.00 H new ATOM 8 N VAL A 2 -8.003 -2.278 -3.707 1.00 0.00 N ATOM 9 CA VAL A 2 -6.541 -2.399 -3.666 1.00 0.00 C ATOM 10 C VAL A 2 -5.978 -1.454 -2.584 1.00 0.00 C ATOM 11 O VAL A 2 -5.467 -0.355 -2.859 1.00 0.00 O ATOM 12 CB VAL A 2 -5.855 -2.115 -5.055 1.00 0.00 C ATOM 13 CG1 VAL A 2 -6.044 -3.285 -6.007 1.00 0.00 C ATOM 14 CG2 VAL A 2 -6.403 -0.839 -5.700 1.00 0.00 C ATOM 0 H VAL A 2 -8.324 -1.326 -3.533 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.309 -3.435 -3.419 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.791 -1.980 -4.863 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.561 -3.062 -6.958 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.599 -4.181 -5.575 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.109 -3.452 -6.172 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.908 -0.673 -6.657 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.476 -0.944 -5.860 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.216 0.010 -5.043 1.00 0.00 H new ATOM 103 N ARG A 8 7.187 -0.907 2.517 1.00 0.00 N ATOM 104 CA ARG A 8 8.154 -1.782 1.944 1.00 0.00 C ATOM 105 C ARG A 8 9.157 -0.946 1.199 1.00 0.00 C ATOM 106 O ARG A 8 8.797 0.051 0.594 1.00 0.00 O ATOM 107 CB ARG A 8 7.492 -2.763 0.965 1.00 0.00 C ATOM 108 CG ARG A 8 6.432 -3.715 1.549 1.00 0.00 C ATOM 109 CD ARG A 8 6.989 -4.665 2.613 1.00 0.00 C ATOM 110 NE ARG A 8 7.160 -4.009 3.921 1.00 0.00 N ATOM 111 CZ ARG A 8 7.921 -4.448 4.932 1.00 0.00 C ATOM 112 NH1 ARG A 8 8.621 -5.578 4.824 1.00 0.00 N ATOM 113 NH2 ARG A 8 7.953 -3.763 6.062 1.00 0.00 N ATOM 0 HA ARG A 8 8.634 -2.358 2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.027 -2.185 0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.275 -3.367 0.507 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.626 -3.125 1.985 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.996 -4.302 0.740 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.318 -5.517 2.722 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.949 -5.057 2.278 1.00 0.00 H new ATOM 0 HE ARG A 8 6.651 -3.138 4.071 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.582 -6.122 3.962 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.196 -5.898 5.603 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.402 -2.910 6.157 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.529 -4.087 6.839 1.00 0.00 H new ATOM 127 N ARG A 9 10.401 -1.319 1.278 1.00 0.00 N ATOM 128 CA ARG A 9 11.455 -0.644 0.538 1.00 0.00 C ATOM 129 C ARG A 9 11.196 -0.776 -0.953 1.00 0.00 C ATOM 130 O ARG A 9 11.393 -1.845 -1.537 1.00 0.00 O ATOM 131 CB ARG A 9 12.829 -1.209 0.884 1.00 0.00 C ATOM 132 CG ARG A 9 13.342 -0.831 2.262 1.00 0.00 C ATOM 133 CD ARG A 9 14.634 -1.564 2.576 1.00 0.00 C ATOM 134 NE ARG A 9 14.405 -3.004 2.743 1.00 0.00 N ATOM 135 CZ ARG A 9 15.218 -3.983 2.334 1.00 0.00 C ATOM 136 NH1 ARG A 9 16.353 -3.705 1.690 1.00 0.00 N ATOM 137 NH2 ARG A 9 14.884 -5.246 2.573 1.00 0.00 N ATOM 0 H ARG A 9 10.725 -2.097 1.853 1.00 0.00 H new ATOM 0 HA ARG A 9 11.449 0.409 0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.788 -2.296 0.812 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.546 -0.867 0.138 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.508 0.245 2.311 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.590 -1.072 3.014 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.352 -1.399 1.773 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.074 -1.156 3.486 1.00 0.00 H new ATOM 0 HE ARG A 9 13.545 -3.284 3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.610 -2.735 1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.964 -4.462 1.384 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.016 -5.460 3.064 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.496 -6.002 2.266 1.00 0.00 H new ATOM 151 N GLY A 10 10.702 0.287 -1.532 1.00 0.00 N ATOM 152 CA GLY A 10 10.364 0.306 -2.922 1.00 0.00 C ATOM 153 C GLY A 10 8.947 0.768 -3.110 1.00 0.00 C ATOM 154 O GLY A 10 8.635 1.470 -4.069 1.00 0.00 O ATOM 0 H GLY A 10 10.524 1.166 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.043 0.968 -3.459 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.488 -0.690 -3.347 1.00 0.00 H new ATOM 158 N VAL A 11 8.102 0.430 -2.162 1.00 0.00 N ATOM 159 CA VAL A 11 6.703 0.762 -2.222 1.00 0.00 C ATOM 160 C VAL A 11 6.155 1.058 -0.810 1.00 0.00 C ATOM 161 O VAL A 11 5.858 0.157 -0.007 1.00 0.00 O ATOM 162 CB VAL A 11 5.869 -0.336 -2.978 1.00 0.00 C ATOM 163 CG1 VAL A 11 5.989 -1.714 -2.339 1.00 0.00 C ATOM 164 CG2 VAL A 11 4.411 0.067 -3.118 1.00 0.00 C ATOM 0 H VAL A 11 8.371 -0.086 -1.324 1.00 0.00 H new ATOM 0 HA VAL A 11 6.596 1.673 -2.810 1.00 0.00 H new ATOM 0 HB VAL A 11 6.302 -0.409 -3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.392 -2.430 -2.904 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.033 -2.028 -2.344 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.628 -1.671 -1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.866 -0.716 -3.645 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.976 0.209 -2.129 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.343 0.998 -3.681 1.00 0.00 H new ATOM 253 N ARG A 17 -7.602 2.462 -1.405 1.00 0.00 N ATOM 254 CA ARG A 17 -8.641 2.468 -2.389 1.00 0.00 C ATOM 255 C ARG A 17 -9.309 1.138 -2.226 1.00 0.00 C ATOM 256 O ARG A 17 -8.665 0.119 -2.431 1.00 0.00 O ATOM 257 CB ARG A 17 -8.089 2.589 -3.812 1.00 0.00 C ATOM 258 CG ARG A 17 -7.295 3.847 -4.109 1.00 0.00 C ATOM 259 CD ARG A 17 -6.898 3.870 -5.572 1.00 0.00 C ATOM 260 NE ARG A 17 -6.059 5.026 -5.932 1.00 0.00 N ATOM 261 CZ ARG A 17 -5.651 5.295 -7.187 1.00 0.00 C ATOM 262 NH1 ARG A 17 -6.100 4.570 -8.211 1.00 0.00 N ATOM 263 NH2 ARG A 17 -4.811 6.292 -7.416 1.00 0.00 N ATOM 0 HA ARG A 17 -9.310 3.317 -2.250 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.453 1.726 -4.009 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.924 2.536 -4.511 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.890 4.728 -3.870 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.405 3.883 -3.481 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.360 2.952 -5.809 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.799 3.879 -6.185 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.770 5.660 -5.187 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.756 3.807 -8.046 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.787 4.778 -9.159 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.470 6.860 -6.640 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.505 6.492 -8.368 1.00 0.00 H new ATOM 277 N ARG A 18 -10.552 1.125 -1.783 1.00 0.00 N ATOM 278 CA ARG A 18 -11.230 -0.133 -1.511 1.00 0.00 C ATOM 279 C ARG A 18 -11.337 -1.012 -2.754 1.00 0.00 C ATOM 280 O ARG A 18 -12.119 -0.753 -3.681 1.00 0.00 O ATOM 281 CB ARG A 18 -12.565 0.055 -0.790 1.00 0.00 C ATOM 282 CG ARG A 18 -12.410 0.601 0.631 1.00 0.00 C ATOM 283 CD ARG A 18 -13.703 0.503 1.434 1.00 0.00 C ATOM 284 NE ARG A 18 -14.810 1.264 0.846 1.00 0.00 N ATOM 285 CZ ARG A 18 -16.098 1.139 1.193 1.00 0.00 C ATOM 286 NH1 ARG A 18 -16.463 0.287 2.139 1.00 0.00 N ATOM 287 NH2 ARG A 18 -17.015 1.881 0.590 1.00 0.00 N ATOM 0 H ARG A 18 -11.110 1.960 -1.605 1.00 0.00 H new ATOM 0 HA ARG A 18 -10.598 -0.678 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.190 0.736 -1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.087 -0.901 -0.750 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.623 0.050 1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.092 1.643 0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.994 -0.544 1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.522 0.863 2.447 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.582 1.940 0.117 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.761 -0.282 2.611 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -17.446 0.200 2.395 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.739 2.544 -0.135 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.997 1.790 0.850 1.00 0.00 H new