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 H2 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0382 (180deg=-0.0382) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.829 0.159 -3.760 1.00 0.00 N ATOM 2 CA GLY A 1 -8.941 -0.060 -4.851 1.00 0.00 C ATOM 3 C GLY A 1 -7.832 -0.955 -4.421 1.00 0.00 C ATOM 4 O GLY A 1 -7.739 -2.101 -4.861 1.00 0.00 O ATOM 0 H3 GLY A 1 -10.603 0.784 -4.062 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.479 -0.507 -5.687 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.539 0.890 -5.202 1.00 0.00 H new ATOM 8 N VAL A 2 -7.003 -0.452 -3.553 1.00 0.00 N ATOM 9 CA VAL A 2 -5.923 -1.208 -3.009 1.00 0.00 C ATOM 10 C VAL A 2 -5.583 -0.703 -1.616 1.00 0.00 C ATOM 11 O VAL A 2 -4.673 0.104 -1.414 1.00 0.00 O ATOM 12 CB VAL A 2 -4.682 -1.319 -3.975 1.00 0.00 C ATOM 13 CG1 VAL A 2 -4.151 0.034 -4.428 1.00 0.00 C ATOM 14 CG2 VAL A 2 -3.574 -2.166 -3.364 1.00 0.00 C ATOM 0 H VAL A 2 -7.062 0.504 -3.202 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.254 -2.242 -2.907 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.044 -1.823 -4.871 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.298 -0.113 -5.090 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.935 0.573 -4.960 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.840 0.612 -3.558 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.734 -2.221 -4.057 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.244 -1.714 -2.429 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.950 -3.170 -3.168 1.00 0.00 H new ATOM 103 N ARG A 8 7.908 -0.026 2.681 1.00 0.00 N ATOM 104 CA ARG A 8 9.293 -0.323 2.421 1.00 0.00 C ATOM 105 C ARG A 8 9.775 0.623 1.364 1.00 0.00 C ATOM 106 O ARG A 8 9.007 1.008 0.496 1.00 0.00 O ATOM 107 CB ARG A 8 9.513 -1.774 1.955 1.00 0.00 C ATOM 108 CG ARG A 8 9.277 -2.834 3.022 1.00 0.00 C ATOM 109 CD ARG A 8 9.725 -4.214 2.547 1.00 0.00 C ATOM 110 NE ARG A 8 8.913 -4.750 1.447 1.00 0.00 N ATOM 111 CZ ARG A 8 9.398 -5.293 0.312 1.00 0.00 C ATOM 112 NH1 ARG A 8 10.704 -5.252 0.041 1.00 0.00 N ATOM 113 NH2 ARG A 8 8.568 -5.856 -0.563 1.00 0.00 N ATOM 0 HA ARG A 8 9.851 -0.206 3.350 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.851 -1.974 1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.535 -1.871 1.587 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.819 -2.566 3.929 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.218 -2.863 3.280 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.765 -4.158 2.226 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.687 -4.908 3.387 1.00 0.00 H new ATOM 0 HE ARG A 8 7.899 -4.708 1.550 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.347 -4.807 0.696 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.059 -5.666 -0.821 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.566 -5.877 -0.375 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.934 -6.267 -1.422 1.00 0.00 H new ATOM 127 N ARG A 9 11.017 1.022 1.438 1.00 0.00 N ATOM 128 CA ARG A 9 11.576 1.925 0.454 1.00 0.00 C ATOM 129 C ARG A 9 11.783 1.213 -0.864 1.00 0.00 C ATOM 130 O ARG A 9 12.790 0.526 -1.078 1.00 0.00 O ATOM 131 CB ARG A 9 12.854 2.593 0.957 1.00 0.00 C ATOM 132 CG ARG A 9 12.634 3.531 2.133 1.00 0.00 C ATOM 133 CD ARG A 9 11.651 4.633 1.775 1.00 0.00 C ATOM 134 NE ARG A 9 11.453 5.573 2.870 1.00 0.00 N ATOM 135 CZ ARG A 9 10.528 6.536 2.893 1.00 0.00 C ATOM 136 NH1 ARG A 9 9.648 6.650 1.896 1.00 0.00 N ATOM 137 NH2 ARG A 9 10.487 7.379 3.917 1.00 0.00 N ATOM 0 H ARG A 9 11.667 0.737 2.171 1.00 0.00 H new ATOM 0 HA ARG A 9 10.858 2.728 0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.566 1.821 1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.307 3.152 0.138 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.258 2.967 2.987 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.585 3.971 2.435 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.014 5.170 0.899 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.694 4.189 1.503 1.00 0.00 H new ATOM 0 HE ARG A 9 12.067 5.489 3.680 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.680 6.000 1.111 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.944 7.388 1.919 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.159 7.289 4.679 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.784 8.117 3.942 1.00 0.00 H new ATOM 151 N GLY A 10 10.806 1.379 -1.720 1.00 0.00 N ATOM 152 CA GLY A 10 10.735 0.721 -2.989 1.00 0.00 C ATOM 153 C GLY A 10 9.300 0.347 -3.269 1.00 0.00 C ATOM 154 O GLY A 10 8.847 0.344 -4.422 1.00 0.00 O ATOM 0 H GLY A 10 10.015 1.998 -1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.114 1.376 -3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.363 -0.170 -2.987 1.00 0.00 H new ATOM 158 N VAL A 11 8.579 0.067 -2.186 1.00 0.00 N ATOM 159 CA VAL A 11 7.170 -0.306 -2.205 1.00 0.00 C ATOM 160 C VAL A 11 6.453 0.227 -0.956 1.00 0.00 C ATOM 161 O VAL A 11 6.236 -0.491 0.034 1.00 0.00 O ATOM 162 CB VAL A 11 6.924 -1.853 -2.339 1.00 0.00 C ATOM 163 CG1 VAL A 11 7.153 -2.328 -3.753 1.00 0.00 C ATOM 164 CG2 VAL A 11 7.820 -2.640 -1.397 1.00 0.00 C ATOM 0 H VAL A 11 8.972 0.095 -1.245 1.00 0.00 H new ATOM 0 HA VAL A 11 6.755 0.155 -3.101 1.00 0.00 H new ATOM 0 HB VAL A 11 5.882 -2.029 -2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.974 -3.402 -3.810 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.469 -1.810 -4.426 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.181 -2.115 -4.046 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.625 -3.706 -1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.864 -2.434 -1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.614 -2.345 -0.368 1.00 0.00 H new ATOM 253 N ARG A 17 -8.530 3.139 -0.734 1.00 0.00 N ATOM 254 CA ARG A 17 -9.973 2.923 -0.489 1.00 0.00 C ATOM 255 C ARG A 17 -10.699 2.387 -1.722 1.00 0.00 C ATOM 256 O ARG A 17 -10.781 3.058 -2.757 1.00 0.00 O ATOM 257 CB ARG A 17 -10.621 4.251 -0.079 1.00 0.00 C ATOM 258 CG ARG A 17 -10.064 4.885 1.191 1.00 0.00 C ATOM 259 CD ARG A 17 -10.385 4.070 2.429 1.00 0.00 C ATOM 260 NE ARG A 17 -11.837 3.938 2.639 1.00 0.00 N ATOM 261 CZ ARG A 17 -12.455 3.984 3.829 1.00 0.00 C ATOM 262 NH1 ARG A 17 -11.774 4.272 4.935 1.00 0.00 N ATOM 263 NH2 ARG A 17 -13.764 3.773 3.894 1.00 0.00 N ATOM 0 HA ARG A 17 -10.060 2.180 0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.507 4.960 -0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -11.690 4.088 0.055 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.983 4.990 1.098 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.474 5.889 1.303 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.940 3.079 2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.934 4.542 3.302 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.420 3.801 1.813 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.773 4.460 4.883 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.253 4.305 5.835 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -14.292 3.578 3.043 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.242 3.806 4.795 1.00 0.00 H new ATOM 277 N ARG A 18 -11.185 1.162 -1.595 1.00 0.00 N ATOM 278 CA ARG A 18 -11.907 0.437 -2.649 1.00 0.00 C ATOM 279 C ARG A 18 -11.104 0.281 -3.924 1.00 0.00 C ATOM 280 O ARG A 18 -11.650 0.275 -5.027 1.00 0.00 O ATOM 281 CB ARG A 18 -13.288 1.010 -2.931 1.00 0.00 C ATOM 282 CG ARG A 18 -14.292 0.792 -1.821 1.00 0.00 C ATOM 283 CD ARG A 18 -15.694 1.181 -2.268 1.00 0.00 C ATOM 284 NE ARG A 18 -16.106 0.430 -3.472 1.00 0.00 N ATOM 285 CZ ARG A 18 -17.322 -0.090 -3.693 1.00 0.00 C ATOM 286 NH1 ARG A 18 -18.293 0.063 -2.794 1.00 0.00 N ATOM 287 NH2 ARG A 18 -17.560 -0.751 -4.830 1.00 0.00 N ATOM 0 H ARG A 18 -11.089 0.623 -0.735 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.056 -0.564 -2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.194 2.080 -3.114 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.674 0.562 -3.847 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.281 -0.255 -1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.008 1.381 -0.949 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.400 0.991 -1.460 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.727 2.250 -2.476 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.403 0.295 -4.199 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -18.113 0.578 -1.932 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -19.216 -0.335 -2.968 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.819 -0.857 -5.523 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -18.483 -1.149 -5.005 1.00 0.00 H new