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 -11.273 1.751 -0.277 1.00 0.00 N ATOM 2 CA GLY A 1 -10.972 2.626 0.821 1.00 0.00 C ATOM 3 C GLY A 1 -9.489 2.873 0.901 1.00 0.00 C ATOM 4 O GLY A 1 -9.008 3.994 0.670 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.299 1.589 -0.321 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.499 3.572 0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.325 2.185 1.753 1.00 0.00 H new ATOM 8 N VAL A 2 -8.771 1.834 1.208 1.00 0.00 N ATOM 9 CA VAL A 2 -7.353 1.874 1.313 1.00 0.00 C ATOM 10 C VAL A 2 -6.791 0.502 0.982 1.00 0.00 C ATOM 11 O VAL A 2 -7.209 -0.511 1.536 1.00 0.00 O ATOM 12 CB VAL A 2 -6.852 2.391 2.706 1.00 0.00 C ATOM 13 CG1 VAL A 2 -7.307 1.506 3.857 1.00 0.00 C ATOM 14 CG2 VAL A 2 -5.339 2.568 2.712 1.00 0.00 C ATOM 0 H VAL A 2 -9.171 0.915 1.396 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.981 2.601 0.591 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.312 3.367 2.863 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.932 1.910 4.797 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.396 1.475 3.884 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.919 0.497 3.716 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.019 2.927 3.690 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.860 1.612 2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.054 3.292 1.948 1.00 0.00 H new ATOM 103 N ARG A 8 8.535 -1.566 1.008 1.00 0.00 N ATOM 104 CA ARG A 8 9.645 -0.779 1.480 1.00 0.00 C ATOM 105 C ARG A 8 9.202 0.489 2.177 1.00 0.00 C ATOM 106 O ARG A 8 8.132 1.055 1.920 1.00 0.00 O ATOM 107 CB ARG A 8 10.598 -0.386 0.359 1.00 0.00 C ATOM 108 CG ARG A 8 11.425 -1.504 -0.238 1.00 0.00 C ATOM 109 CD ARG A 8 12.547 -0.910 -1.079 1.00 0.00 C ATOM 110 NE ARG A 8 13.476 -0.107 -0.248 1.00 0.00 N ATOM 111 CZ ARG A 8 13.669 1.224 -0.350 1.00 0.00 C ATOM 112 NH1 ARG A 8 13.024 1.927 -1.285 1.00 0.00 N ATOM 113 NH2 ARG A 8 14.523 1.834 0.476 1.00 0.00 N ATOM 0 HA ARG A 8 10.160 -1.426 2.190 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.016 0.074 -0.440 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.277 0.377 0.739 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.840 -2.127 0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.796 -2.148 -0.853 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.097 -1.711 -1.573 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.123 -0.283 -1.864 1.00 0.00 H new ATOM 0 HE ARG A 8 14.015 -0.604 0.461 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.383 1.457 -1.925 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.172 2.933 -1.359 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.026 1.294 1.180 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.672 2.840 0.403 1.00 0.00 H new ATOM 127 N ARG A 9 10.047 0.923 3.032 1.00 0.00 N ATOM 128 CA ARG A 9 9.878 2.136 3.780 1.00 0.00 C ATOM 129 C ARG A 9 10.285 3.302 2.909 1.00 0.00 C ATOM 130 O ARG A 9 11.427 3.768 2.945 1.00 0.00 O ATOM 131 CB ARG A 9 10.696 2.085 5.072 1.00 0.00 C ATOM 132 CG ARG A 9 10.198 1.040 6.047 1.00 0.00 C ATOM 133 CD ARG A 9 11.037 0.980 7.300 1.00 0.00 C ATOM 134 NE ARG A 9 10.432 0.093 8.300 1.00 0.00 N ATOM 135 CZ ARG A 9 11.015 -0.327 9.427 1.00 0.00 C ATOM 136 NH1 ARG A 9 12.295 -0.058 9.661 1.00 0.00 N ATOM 137 NH2 ARG A 9 10.317 -1.058 10.297 1.00 0.00 N ATOM 0 H ARG A 9 10.915 0.433 3.248 1.00 0.00 H new ATOM 0 HA ARG A 9 8.833 2.257 4.067 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.738 1.879 4.828 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.669 3.063 5.552 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.164 1.259 6.315 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.202 0.063 5.563 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.038 0.626 7.054 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.146 1.981 7.716 1.00 0.00 H new ATOM 0 HE ARG A 9 9.482 -0.232 8.119 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.838 0.472 8.979 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.735 -0.381 10.523 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.344 -1.293 10.100 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.756 -1.382 11.159 1.00 0.00 H new ATOM 151 N GLY A 10 9.365 3.718 2.098 1.00 0.00 N ATOM 152 CA GLY A 10 9.593 4.770 1.164 1.00 0.00 C ATOM 153 C GLY A 10 8.820 4.491 -0.084 1.00 0.00 C ATOM 154 O GLY A 10 8.214 5.386 -0.669 1.00 0.00 O ATOM 0 H GLY A 10 8.422 3.330 2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.286 5.725 1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.656 4.849 0.938 1.00 0.00 H new ATOM 158 N VAL A 11 8.797 3.227 -0.457 1.00 0.00 N ATOM 159 CA VAL A 11 8.088 2.784 -1.626 1.00 0.00 C ATOM 160 C VAL A 11 7.148 1.683 -1.200 1.00 0.00 C ATOM 161 O VAL A 11 7.520 0.506 -1.174 1.00 0.00 O ATOM 162 CB VAL A 11 9.033 2.219 -2.719 1.00 0.00 C ATOM 163 CG1 VAL A 11 8.268 1.954 -4.012 1.00 0.00 C ATOM 164 CG2 VAL A 11 10.210 3.128 -2.972 1.00 0.00 C ATOM 0 H VAL A 11 9.274 2.480 0.049 1.00 0.00 H new ATOM 0 HA VAL A 11 7.565 3.640 -2.052 1.00 0.00 H new ATOM 0 HB VAL A 11 9.427 1.273 -2.348 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.951 1.558 -4.764 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.476 1.229 -3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.830 2.885 -4.373 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.845 2.694 -3.744 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.852 4.103 -3.302 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.784 3.244 -2.053 1.00 0.00 H new ATOM 253 N ARG A 17 -7.867 1.510 -3.042 1.00 0.00 N ATOM 254 CA ARG A 17 -8.782 0.523 -3.517 1.00 0.00 C ATOM 255 C ARG A 17 -9.539 -0.032 -2.355 1.00 0.00 C ATOM 256 O ARG A 17 -8.937 -0.520 -1.397 1.00 0.00 O ATOM 257 CB ARG A 17 -8.104 -0.580 -4.334 1.00 0.00 C ATOM 258 CG ARG A 17 -7.452 -0.091 -5.611 1.00 0.00 C ATOM 259 CD ARG A 17 -6.861 -1.241 -6.402 1.00 0.00 C ATOM 260 NE ARG A 17 -6.221 -0.782 -7.640 1.00 0.00 N ATOM 261 CZ ARG A 17 -6.030 -1.535 -8.735 1.00 0.00 C ATOM 262 NH1 ARG A 17 -6.490 -2.790 -8.781 1.00 0.00 N ATOM 263 NH2 ARG A 17 -5.393 -1.021 -9.786 1.00 0.00 N ATOM 0 HA ARG A 17 -9.474 1.003 -4.209 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.348 -1.064 -3.715 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.845 -1.339 -4.584 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.189 0.432 -6.221 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.669 0.628 -5.370 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.129 -1.766 -5.788 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.647 -1.957 -6.643 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.896 0.184 -7.671 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.989 -3.180 -7.981 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.342 -3.357 -9.616 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.053 -0.060 -9.756 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.245 -1.589 -10.620 1.00 0.00 H new ATOM 277 N ARG A 18 -10.857 0.107 -2.423 1.00 0.00 N ATOM 278 CA ARG A 18 -11.784 -0.311 -1.388 1.00 0.00 C ATOM 279 C ARG A 18 -11.507 0.470 -0.104 1.00 0.00 C ATOM 280 O ARG A 18 -11.479 -0.081 1.003 1.00 0.00 O ATOM 281 CB ARG A 18 -11.718 -1.829 -1.158 1.00 0.00 C ATOM 282 CG ARG A 18 -12.012 -2.682 -2.398 1.00 0.00 C ATOM 283 CD ARG A 18 -13.355 -2.337 -3.036 1.00 0.00 C ATOM 284 NE ARG A 18 -14.482 -2.501 -2.109 1.00 0.00 N ATOM 285 CZ ARG A 18 -15.766 -2.255 -2.410 1.00 0.00 C ATOM 286 NH1 ARG A 18 -16.107 -1.849 -3.632 1.00 0.00 N ATOM 287 NH2 ARG A 18 -16.700 -2.408 -1.484 1.00 0.00 N ATOM 0 H ARG A 18 -11.322 0.528 -3.228 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.800 -0.089 -1.714 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.725 -2.083 -0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.428 -2.095 -0.375 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.217 -2.539 -3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.005 -3.736 -2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.330 -1.307 -3.392 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.512 -2.972 -3.908 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.273 -2.826 -1.165 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.390 -1.723 -4.346 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -17.085 -1.664 -3.853 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.442 -2.712 -0.545 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.677 -2.222 -1.710 1.00 0.00 H new