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= -0.068 (180deg=-0.068) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.150 -1.808 -2.193 1.00 0.00 N ATOM 2 CA GLY A 1 -9.300 -2.984 -2.070 1.00 0.00 C ATOM 3 C GLY A 1 -7.827 -2.661 -2.230 1.00 0.00 C ATOM 4 O GLY A 1 -6.953 -3.493 -1.949 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.145 -2.085 -2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.463 -3.445 -1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.591 -3.718 -2.822 1.00 0.00 H new ATOM 8 N VAL A 2 -7.539 -1.475 -2.693 1.00 0.00 N ATOM 9 CA VAL A 2 -6.185 -1.011 -2.819 1.00 0.00 C ATOM 10 C VAL A 2 -5.869 -0.229 -1.558 1.00 0.00 C ATOM 11 O VAL A 2 -6.075 0.984 -1.486 1.00 0.00 O ATOM 12 CB VAL A 2 -6.001 -0.121 -4.082 1.00 0.00 C ATOM 13 CG1 VAL A 2 -4.555 0.304 -4.248 1.00 0.00 C ATOM 14 CG2 VAL A 2 -6.483 -0.848 -5.329 1.00 0.00 C ATOM 0 H VAL A 2 -8.241 -0.800 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.505 -1.855 -2.937 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.605 0.776 -3.945 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.458 0.925 -5.139 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.240 0.873 -3.373 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.926 -0.580 -4.351 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.345 -0.207 -6.200 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.910 -1.766 -5.459 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.540 -1.092 -5.222 1.00 0.00 H new ATOM 103 N ARG A 8 6.965 -0.806 2.233 1.00 0.00 N ATOM 104 CA ARG A 8 8.256 -1.343 2.019 1.00 0.00 C ATOM 105 C ARG A 8 9.155 -0.220 1.644 1.00 0.00 C ATOM 106 O ARG A 8 8.722 0.746 1.016 1.00 0.00 O ATOM 107 CB ARG A 8 8.208 -2.391 0.915 1.00 0.00 C ATOM 108 CG ARG A 8 7.278 -3.539 1.236 1.00 0.00 C ATOM 109 CD ARG A 8 7.153 -4.527 0.097 1.00 0.00 C ATOM 110 NE ARG A 8 6.222 -5.597 0.448 1.00 0.00 N ATOM 111 CZ ARG A 8 5.688 -6.484 -0.390 1.00 0.00 C ATOM 112 NH1 ARG A 8 5.979 -6.452 -1.687 1.00 0.00 N ATOM 113 NH2 ARG A 8 4.857 -7.405 0.072 1.00 0.00 N ATOM 0 HA ARG A 8 8.627 -1.831 2.921 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.888 -1.919 -0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.212 -2.780 0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.641 -4.058 2.123 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.291 -3.145 1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.806 -4.015 -0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.131 -4.949 -0.135 1.00 0.00 H new ATOM 0 HE ARG A 8 5.955 -5.672 1.430 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.617 -5.743 -2.049 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.564 -7.136 -2.320 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.628 -7.433 1.066 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.445 -8.086 -0.566 1.00 0.00 H new ATOM 127 N ARG A 9 10.378 -0.319 2.011 1.00 0.00 N ATOM 128 CA ARG A 9 11.335 0.735 1.760 1.00 0.00 C ATOM 129 C ARG A 9 11.826 0.660 0.317 1.00 0.00 C ATOM 130 O ARG A 9 12.950 0.242 0.024 1.00 0.00 O ATOM 131 CB ARG A 9 12.469 0.686 2.790 1.00 0.00 C ATOM 132 CG ARG A 9 11.969 0.768 4.241 1.00 0.00 C ATOM 133 CD ARG A 9 11.163 2.045 4.491 1.00 0.00 C ATOM 134 NE ARG A 9 10.615 2.118 5.858 1.00 0.00 N ATOM 135 CZ ARG A 9 10.729 3.183 6.679 1.00 0.00 C ATOM 136 NH1 ARG A 9 11.556 4.186 6.370 1.00 0.00 N ATOM 137 NH2 ARG A 9 10.053 3.213 7.825 1.00 0.00 N ATOM 0 H ARG A 9 10.762 -1.129 2.497 1.00 0.00 H new ATOM 0 HA ARG A 9 10.856 1.707 1.880 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.032 -0.238 2.658 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.158 1.509 2.602 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.351 -0.102 4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.820 0.736 4.921 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.800 2.912 4.313 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.344 2.099 3.773 1.00 0.00 H new ATOM 0 HE ARG A 9 10.112 1.303 6.209 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.104 4.149 5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.639 4.989 6.993 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.450 2.432 8.082 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.138 4.017 8.446 1.00 0.00 H new ATOM 151 N GLY A 10 10.933 1.059 -0.558 1.00 0.00 N ATOM 152 CA GLY A 10 11.120 1.019 -1.974 1.00 0.00 C ATOM 153 C GLY A 10 9.774 1.143 -2.647 1.00 0.00 C ATOM 154 O GLY A 10 9.655 1.703 -3.731 1.00 0.00 O ATOM 0 H GLY A 10 10.025 1.433 -0.284 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.776 1.829 -2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.603 0.086 -2.265 1.00 0.00 H new ATOM 158 N VAL A 11 8.748 0.646 -1.967 1.00 0.00 N ATOM 159 CA VAL A 11 7.381 0.723 -2.441 1.00 0.00 C ATOM 160 C VAL A 11 6.413 0.959 -1.270 1.00 0.00 C ATOM 161 O VAL A 11 6.191 0.085 -0.419 1.00 0.00 O ATOM 162 CB VAL A 11 6.967 -0.512 -3.328 1.00 0.00 C ATOM 163 CG1 VAL A 11 7.198 -1.841 -2.623 1.00 0.00 C ATOM 164 CG2 VAL A 11 5.515 -0.396 -3.785 1.00 0.00 C ATOM 0 H VAL A 11 8.847 0.177 -1.067 1.00 0.00 H new ATOM 0 HA VAL A 11 7.316 1.585 -3.105 1.00 0.00 H new ATOM 0 HB VAL A 11 7.614 -0.496 -4.205 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.896 -2.658 -3.278 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.255 -1.944 -2.378 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.608 -1.874 -1.707 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.255 -1.261 -4.395 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.861 -0.357 -2.914 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.390 0.513 -4.373 1.00 0.00 H new ATOM 253 N ARG A 17 -8.355 2.715 -1.330 1.00 0.00 N ATOM 254 CA ARG A 17 -9.596 2.741 -2.088 1.00 0.00 C ATOM 255 C ARG A 17 -9.857 1.406 -2.762 1.00 0.00 C ATOM 256 O ARG A 17 -8.965 0.848 -3.375 1.00 0.00 O ATOM 257 CB ARG A 17 -9.600 3.797 -3.202 1.00 0.00 C ATOM 258 CG ARG A 17 -9.460 5.243 -2.785 1.00 0.00 C ATOM 259 CD ARG A 17 -9.680 6.153 -3.990 1.00 0.00 C ATOM 260 NE ARG A 17 -8.776 5.837 -5.098 1.00 0.00 N ATOM 261 CZ ARG A 17 -8.956 6.192 -6.379 1.00 0.00 C ATOM 262 NH1 ARG A 17 -10.033 6.879 -6.749 1.00 0.00 N ATOM 263 NH2 ARG A 17 -8.058 5.844 -7.282 1.00 0.00 N ATOM 0 HA ARG A 17 -10.365 2.978 -1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.788 3.564 -3.891 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.531 3.695 -3.760 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.183 5.477 -2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.469 5.415 -2.364 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.712 6.061 -4.328 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.535 7.191 -3.690 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.937 5.301 -4.877 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.733 7.142 -6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.159 7.143 -7.726 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.235 5.309 -7.003 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.187 6.110 -8.258 1.00 0.00 H new ATOM 277 N ARG A 18 -11.075 0.911 -2.623 1.00 0.00 N ATOM 278 CA ARG A 18 -11.602 -0.255 -3.365 1.00 0.00 C ATOM 279 C ARG A 18 -10.685 -1.494 -3.340 1.00 0.00 C ATOM 280 O ARG A 18 -10.464 -2.144 -4.374 1.00 0.00 O ATOM 281 CB ARG A 18 -11.896 0.162 -4.809 1.00 0.00 C ATOM 282 CG ARG A 18 -12.787 1.385 -4.926 1.00 0.00 C ATOM 283 CD ARG A 18 -13.047 1.767 -6.366 1.00 0.00 C ATOM 284 NE ARG A 18 -13.784 3.039 -6.457 1.00 0.00 N ATOM 285 CZ ARG A 18 -14.900 3.243 -7.174 1.00 0.00 C ATOM 286 NH1 ARG A 18 -15.464 2.247 -7.844 1.00 0.00 N ATOM 287 NH2 ARG A 18 -15.449 4.452 -7.210 1.00 0.00 N ATOM 0 H ARG A 18 -11.755 1.310 -1.976 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.514 -0.564 -2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.953 0.361 -5.319 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.369 -0.671 -5.328 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.736 1.190 -4.427 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.321 2.223 -4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.100 1.854 -6.898 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.617 0.978 -6.857 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.415 3.831 -5.931 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.050 1.315 -7.817 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.312 2.413 -8.386 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.022 5.221 -6.694 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.297 4.611 -7.754 1.00 0.00 H new