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 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.600 -1.975 -2.207 1.00 0.00 N ATOM 2 CA GLY A 1 -10.313 -2.935 -3.228 1.00 0.00 C ATOM 3 C GLY A 1 -8.835 -3.177 -3.314 1.00 0.00 C ATOM 4 O GLY A 1 -8.366 -4.323 -3.224 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.627 -1.817 -2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.830 -3.870 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.686 -2.578 -4.188 1.00 0.00 H new ATOM 8 N VAL A 2 -8.095 -2.094 -3.430 1.00 0.00 N ATOM 9 CA VAL A 2 -6.648 -2.136 -3.567 1.00 0.00 C ATOM 10 C VAL A 2 -5.987 -1.055 -2.705 1.00 0.00 C ATOM 11 O VAL A 2 -5.556 -0.006 -3.189 1.00 0.00 O ATOM 12 CB VAL A 2 -6.174 -2.012 -5.067 1.00 0.00 C ATOM 13 CG1 VAL A 2 -6.413 -3.310 -5.821 1.00 0.00 C ATOM 14 CG2 VAL A 2 -6.901 -0.867 -5.787 1.00 0.00 C ATOM 0 H VAL A 2 -8.481 -1.150 -3.432 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.330 -3.117 -3.213 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.105 -1.798 -5.051 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.078 -3.199 -6.852 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.856 -4.116 -5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.477 -3.547 -5.809 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.553 -0.807 -6.818 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.975 -1.054 -5.777 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.692 0.074 -5.278 1.00 0.00 H new ATOM 103 N ARG A 8 7.503 -0.800 2.587 1.00 0.00 N ATOM 104 CA ARG A 8 8.749 -1.360 2.204 1.00 0.00 C ATOM 105 C ARG A 8 9.598 -0.266 1.639 1.00 0.00 C ATOM 106 O ARG A 8 9.081 0.670 1.032 1.00 0.00 O ATOM 107 CB ARG A 8 8.526 -2.437 1.154 1.00 0.00 C ATOM 108 CG ARG A 8 7.816 -3.672 1.667 1.00 0.00 C ATOM 109 CD ARG A 8 7.536 -4.642 0.538 1.00 0.00 C ATOM 110 NE ARG A 8 8.753 -4.998 -0.204 1.00 0.00 N ATOM 111 CZ ARG A 8 8.780 -5.720 -1.338 1.00 0.00 C ATOM 112 NH1 ARG A 8 7.650 -6.197 -1.862 1.00 0.00 N ATOM 113 NH2 ARG A 8 9.937 -5.950 -1.939 1.00 0.00 N ATOM 0 HA ARG A 8 9.242 -1.811 3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.946 -2.014 0.334 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.491 -2.732 0.743 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.427 -4.159 2.427 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.880 -3.386 2.146 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.082 -5.546 0.943 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.812 -4.201 -0.146 1.00 0.00 H new ATOM 0 HE ARG A 8 9.645 -4.673 0.169 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.758 -6.015 -1.402 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.678 -6.744 -2.723 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.801 -5.580 -1.541 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.965 -6.497 -2.800 1.00 0.00 H new ATOM 127 N ARG A 9 10.873 -0.366 1.821 1.00 0.00 N ATOM 128 CA ARG A 9 11.780 0.646 1.337 1.00 0.00 C ATOM 129 C ARG A 9 11.985 0.498 -0.160 1.00 0.00 C ATOM 130 O ARG A 9 12.925 -0.148 -0.621 1.00 0.00 O ATOM 131 CB ARG A 9 13.102 0.632 2.101 1.00 0.00 C ATOM 132 CG ARG A 9 12.950 0.948 3.582 1.00 0.00 C ATOM 133 CD ARG A 9 14.294 0.999 4.284 1.00 0.00 C ATOM 134 NE ARG A 9 15.009 -0.281 4.225 1.00 0.00 N ATOM 135 CZ ARG A 9 16.336 -0.428 4.345 1.00 0.00 C ATOM 136 NH1 ARG A 9 17.123 0.641 4.528 1.00 0.00 N ATOM 137 NH2 ARG A 9 16.870 -1.640 4.283 1.00 0.00 N ATOM 0 H ARG A 9 11.323 -1.143 2.305 1.00 0.00 H new ATOM 0 HA ARG A 9 11.331 1.622 1.518 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.565 -0.349 1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.781 1.356 1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.441 1.905 3.700 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.321 0.192 4.053 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.908 1.776 3.829 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.145 1.280 5.326 1.00 0.00 H new ATOM 0 HE ARG A 9 14.453 -1.124 4.082 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.713 1.574 4.577 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.132 0.522 4.619 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.272 -2.454 4.145 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.879 -1.758 4.374 1.00 0.00 H new ATOM 151 N GLY A 10 11.064 1.074 -0.896 1.00 0.00 N ATOM 152 CA GLY A 10 11.063 1.013 -2.334 1.00 0.00 C ATOM 153 C GLY A 10 9.640 1.057 -2.835 1.00 0.00 C ATOM 154 O GLY A 10 9.337 1.650 -3.868 1.00 0.00 O ATOM 0 H GLY A 10 10.285 1.604 -0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.631 1.847 -2.745 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.551 0.098 -2.671 1.00 0.00 H new ATOM 158 N VAL A 11 8.762 0.458 -2.074 1.00 0.00 N ATOM 159 CA VAL A 11 7.352 0.436 -2.371 1.00 0.00 C ATOM 160 C VAL A 11 6.564 0.584 -1.067 1.00 0.00 C ATOM 161 O VAL A 11 6.493 -0.333 -0.234 1.00 0.00 O ATOM 162 CB VAL A 11 6.928 -0.834 -3.200 1.00 0.00 C ATOM 163 CG1 VAL A 11 7.364 -2.141 -2.544 1.00 0.00 C ATOM 164 CG2 VAL A 11 5.423 -0.840 -3.467 1.00 0.00 C ATOM 0 H VAL A 11 9.009 -0.036 -1.217 1.00 0.00 H new ATOM 0 HA VAL A 11 7.115 1.281 -3.018 1.00 0.00 H new ATOM 0 HB VAL A 11 7.452 -0.768 -4.153 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.044 -2.982 -3.160 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.450 -2.155 -2.446 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.910 -2.222 -1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.159 -1.728 -4.041 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.885 -0.848 -2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.150 0.051 -4.032 1.00 0.00 H new ATOM 253 N ARG A 17 -8.080 2.782 -0.764 1.00 0.00 N ATOM 254 CA ARG A 17 -9.179 2.704 -1.676 1.00 0.00 C ATOM 255 C ARG A 17 -9.741 1.316 -1.521 1.00 0.00 C ATOM 256 O ARG A 17 -8.967 0.355 -1.461 1.00 0.00 O ATOM 257 CB ARG A 17 -8.717 2.932 -3.129 1.00 0.00 C ATOM 258 CG ARG A 17 -7.956 4.239 -3.368 1.00 0.00 C ATOM 259 CD ARG A 17 -8.742 5.463 -2.915 1.00 0.00 C ATOM 260 NE ARG A 17 -10.035 5.579 -3.584 1.00 0.00 N ATOM 261 CZ ARG A 17 -10.987 6.463 -3.273 1.00 0.00 C ATOM 262 NH1 ARG A 17 -10.799 7.339 -2.300 1.00 0.00 N ATOM 263 NH2 ARG A 17 -12.126 6.464 -3.945 1.00 0.00 N ATOM 0 HA ARG A 17 -9.921 3.473 -1.460 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.081 2.099 -3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.591 2.914 -3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.005 4.205 -2.836 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.725 4.332 -4.429 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.898 5.412 -1.837 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.154 6.360 -3.110 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.226 4.933 -4.350 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.921 7.343 -1.780 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.532 8.010 -2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.275 5.792 -4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.856 7.137 -3.711 1.00 0.00 H new ATOM 277 N ARG A 18 -11.052 1.196 -1.438 1.00 0.00 N ATOM 278 CA ARG A 18 -11.678 -0.100 -1.184 1.00 0.00 C ATOM 279 C ARG A 18 -11.494 -1.032 -2.369 1.00 0.00 C ATOM 280 O ARG A 18 -12.134 -0.869 -3.413 1.00 0.00 O ATOM 281 CB ARG A 18 -13.181 -0.002 -0.815 1.00 0.00 C ATOM 282 CG ARG A 18 -13.516 0.733 0.495 1.00 0.00 C ATOM 283 CD ARG A 18 -13.394 2.244 0.363 1.00 0.00 C ATOM 284 NE ARG A 18 -14.331 2.768 -0.637 1.00 0.00 N ATOM 285 CZ ARG A 18 -14.370 4.025 -1.091 1.00 0.00 C ATOM 286 NH1 ARG A 18 -13.497 4.929 -0.657 1.00 0.00 N ATOM 287 NH2 ARG A 18 -15.294 4.375 -1.982 1.00 0.00 N ATOM 0 H ARG A 18 -11.706 1.972 -1.541 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.167 -0.509 -0.312 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.701 0.499 -1.631 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.584 -1.013 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.531 0.479 0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.849 0.385 1.284 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.588 2.713 1.328 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.374 2.506 0.081 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.014 2.115 -1.020 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.789 4.666 0.029 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.535 5.885 -1.010 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.968 3.686 -2.315 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -15.328 5.333 -2.332 1.00 0.00 H new