USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 106 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= -0.159 (180deg=-0.159) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.276 -2.618 0.163 1.00 0.00 N ATOM 2 CA GLY A 1 -12.095 -3.558 -0.917 1.00 0.00 C ATOM 3 C GLY A 1 -10.964 -3.164 -1.837 1.00 0.00 C ATOM 4 O GLY A 1 -10.591 -3.921 -2.746 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.063 -2.931 0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.897 -4.548 -0.505 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.019 -3.631 -1.491 1.00 0.00 H new ATOM 8 N VAL A 2 -10.405 -2.001 -1.606 1.00 0.00 N ATOM 9 CA VAL A 2 -9.349 -1.493 -2.434 1.00 0.00 C ATOM 10 C VAL A 2 -8.022 -1.817 -1.792 1.00 0.00 C ATOM 11 O VAL A 2 -7.668 -1.248 -0.741 1.00 0.00 O ATOM 12 CB VAL A 2 -9.470 0.048 -2.646 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.368 0.560 -3.566 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.845 0.416 -3.203 1.00 0.00 C ATOM 0 H VAL A 2 -10.672 -1.384 -0.839 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.423 -1.966 -3.413 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.354 0.528 -1.674 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.475 1.637 -3.698 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.395 0.343 -3.124 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.445 0.067 -4.535 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.904 1.495 -3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.995 -0.082 -4.161 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.618 0.097 -2.504 1.00 0.00 H new ATOM 24 N CYS A 3 -7.314 -2.736 -2.380 1.00 0.00 N ATOM 25 CA CYS A 3 -6.022 -3.126 -1.900 1.00 0.00 C ATOM 26 C CYS A 3 -4.955 -2.356 -2.622 1.00 0.00 C ATOM 27 O CYS A 3 -4.753 -2.515 -3.826 1.00 0.00 O ATOM 28 CB CYS A 3 -5.812 -4.630 -2.037 1.00 0.00 C ATOM 29 SG CYS A 3 -6.891 -5.616 -0.946 1.00 0.00 S ATOM 0 H CYS A 3 -7.620 -3.240 -3.213 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.959 -2.890 -0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.991 -4.921 -3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.771 -4.865 -1.815 1.00 0.00 H new ATOM 34 N ARG A 4 -4.322 -1.481 -1.905 1.00 0.00 N ATOM 35 CA ARG A 4 -3.276 -0.655 -2.432 1.00 0.00 C ATOM 36 C ARG A 4 -1.956 -1.145 -1.895 1.00 0.00 C ATOM 37 O ARG A 4 -1.681 -1.026 -0.695 1.00 0.00 O ATOM 38 CB ARG A 4 -3.510 0.782 -1.996 1.00 0.00 C ATOM 39 CG ARG A 4 -2.540 1.797 -2.577 1.00 0.00 C ATOM 40 CD ARG A 4 -2.856 3.182 -2.052 1.00 0.00 C ATOM 41 NE ARG A 4 -4.262 3.523 -2.286 1.00 0.00 N ATOM 42 CZ ARG A 4 -5.091 4.061 -1.379 1.00 0.00 C ATOM 43 NH1 ARG A 4 -4.625 4.473 -0.197 1.00 0.00 N ATOM 44 NH2 ARG A 4 -6.379 4.196 -1.664 1.00 0.00 N ATOM 0 H ARG A 4 -4.520 -1.316 -0.918 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.268 -0.702 -3.521 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.524 1.070 -2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.453 0.829 -0.909 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.518 1.525 -2.315 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.603 1.789 -3.665 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.639 3.229 -0.985 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.214 3.915 -2.540 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.641 3.336 -3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.633 4.379 0.021 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.261 4.881 0.488 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.736 3.891 -2.570 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.013 4.605 -0.977 1.00 0.00 H new ATOM 100 N ARG A 8 7.595 0.581 -1.826 1.00 0.00 N ATOM 101 CA ARG A 8 8.646 1.535 -1.987 1.00 0.00 C ATOM 102 C ARG A 8 9.964 0.855 -1.712 1.00 0.00 C ATOM 103 O ARG A 8 10.451 0.851 -0.581 1.00 0.00 O ATOM 104 CB ARG A 8 8.433 2.748 -1.062 1.00 0.00 C ATOM 105 CG ARG A 8 7.103 3.468 -1.285 1.00 0.00 C ATOM 106 CD ARG A 8 6.991 3.982 -2.706 1.00 0.00 C ATOM 107 NE ARG A 8 5.649 4.464 -3.030 1.00 0.00 N ATOM 108 CZ ARG A 8 5.069 4.312 -4.233 1.00 0.00 C ATOM 109 NH1 ARG A 8 5.724 3.711 -5.221 1.00 0.00 N ATOM 110 NH2 ARG A 8 3.840 4.754 -4.439 1.00 0.00 N ATOM 0 HA ARG A 8 8.646 1.913 -3.009 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.486 2.416 -0.025 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.248 3.456 -1.213 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.278 2.787 -1.075 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.015 4.300 -0.586 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.708 4.790 -2.853 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.263 3.185 -3.398 1.00 0.00 H new ATOM 0 HE ARG A 8 5.122 4.944 -2.300 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.671 3.363 -5.068 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.280 3.598 -6.132 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.329 5.212 -3.684 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.403 4.637 -5.353 1.00 0.00 H new ATOM 124 N ARG A 9 10.465 0.209 -2.751 1.00 0.00 N ATOM 125 CA ARG A 9 11.734 -0.515 -2.788 1.00 0.00 C ATOM 126 C ARG A 9 11.956 -1.388 -1.551 1.00 0.00 C ATOM 127 O ARG A 9 12.708 -1.032 -0.631 1.00 0.00 O ATOM 128 CB ARG A 9 12.915 0.426 -3.042 1.00 0.00 C ATOM 129 CG ARG A 9 14.207 -0.307 -3.338 1.00 0.00 C ATOM 130 CD ARG A 9 15.314 0.639 -3.723 1.00 0.00 C ATOM 131 NE ARG A 9 16.505 -0.096 -4.149 1.00 0.00 N ATOM 132 CZ ARG A 9 17.319 0.270 -5.140 1.00 0.00 C ATOM 133 NH1 ARG A 9 17.102 1.407 -5.800 1.00 0.00 N ATOM 134 NH2 ARG A 9 18.350 -0.502 -5.468 1.00 0.00 N ATOM 0 H ARG A 9 9.973 0.171 -3.644 1.00 0.00 H new ATOM 0 HA ARG A 9 11.673 -1.199 -3.635 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.676 1.081 -3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.058 1.064 -2.170 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.508 -0.880 -2.461 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.043 -1.021 -4.145 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.977 1.291 -4.529 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.561 1.280 -2.877 1.00 0.00 H new ATOM 0 HE ARG A 9 16.731 -0.956 -3.649 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.312 2.000 -5.548 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.726 1.684 -6.557 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.517 -1.372 -4.962 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.974 -0.225 -6.226 1.00 0.00 H new ATOM 148 N GLY A 10 11.262 -2.492 -1.501 1.00 0.00 N ATOM 149 CA GLY A 10 11.403 -3.391 -0.390 1.00 0.00 C ATOM 150 C GLY A 10 10.358 -3.152 0.677 1.00 0.00 C ATOM 151 O GLY A 10 9.855 -4.097 1.282 1.00 0.00 O ATOM 0 H GLY A 10 10.596 -2.789 -2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.328 -4.419 -0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.396 -3.275 0.044 1.00 0.00 H new ATOM 155 N VAL A 11 10.023 -1.906 0.917 1.00 0.00 N ATOM 156 CA VAL A 11 9.010 -1.583 1.899 1.00 0.00 C ATOM 157 C VAL A 11 7.646 -1.698 1.249 1.00 0.00 C ATOM 158 O VAL A 11 7.215 -0.805 0.517 1.00 0.00 O ATOM 159 CB VAL A 11 9.205 -0.168 2.496 1.00 0.00 C ATOM 160 CG1 VAL A 11 8.125 0.131 3.530 1.00 0.00 C ATOM 161 CG2 VAL A 11 10.587 -0.046 3.125 1.00 0.00 C ATOM 0 H VAL A 11 10.435 -1.099 0.448 1.00 0.00 H new ATOM 0 HA VAL A 11 9.095 -2.288 2.726 1.00 0.00 H new ATOM 0 HB VAL A 11 9.122 0.561 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.279 1.130 3.938 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.144 0.079 3.057 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.179 -0.602 4.335 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.711 0.954 3.541 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.692 -0.785 3.920 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.349 -0.220 2.365 1.00 0.00 H new ATOM 221 N VAL A 15 -2.390 -2.192 1.770 1.00 0.00 N ATOM 222 CA VAL A 15 -3.460 -1.589 2.521 1.00 0.00 C ATOM 223 C VAL A 15 -4.786 -1.870 1.830 1.00 0.00 C ATOM 224 O VAL A 15 -5.056 -1.340 0.749 1.00 0.00 O ATOM 225 CB VAL A 15 -3.251 -0.053 2.628 1.00 0.00 C ATOM 226 CG1 VAL A 15 -4.322 0.596 3.489 1.00 0.00 C ATOM 227 CG2 VAL A 15 -1.868 0.268 3.166 1.00 0.00 C ATOM 0 HA VAL A 15 -3.467 -2.015 3.524 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.336 0.360 1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.145 1.670 3.542 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.303 0.411 3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.288 0.173 4.493 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.745 1.349 3.232 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.752 -0.172 4.157 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.113 -0.143 2.496 1.00 0.00 H new ATOM 237 N CYS A 16 -5.594 -2.691 2.439 1.00 0.00 N ATOM 238 CA CYS A 16 -6.891 -3.029 1.894 1.00 0.00 C ATOM 239 C CYS A 16 -7.971 -2.322 2.667 1.00 0.00 C ATOM 240 O CYS A 16 -8.249 -2.660 3.820 1.00 0.00 O ATOM 241 CB CYS A 16 -7.128 -4.543 1.903 1.00 0.00 C ATOM 242 SG CYS A 16 -5.965 -5.500 0.865 1.00 0.00 S ATOM 0 H CYS A 16 -5.379 -3.147 3.326 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.919 -2.699 0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.059 -4.903 2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.145 -4.741 1.564 1.00 0.00 H new ATOM 247 N ARG A 17 -8.542 -1.315 2.063 1.00 0.00 N ATOM 248 CA ARG A 17 -9.602 -0.563 2.673 1.00 0.00 C ATOM 249 C ARG A 17 -10.723 -0.407 1.681 1.00 0.00 C ATOM 250 O ARG A 17 -10.482 -0.005 0.531 1.00 0.00 O ATOM 251 CB ARG A 17 -9.126 0.815 3.146 1.00 0.00 C ATOM 252 CG ARG A 17 -8.048 0.793 4.220 1.00 0.00 C ATOM 253 CD ARG A 17 -7.691 2.202 4.663 1.00 0.00 C ATOM 254 NE ARG A 17 -8.822 2.874 5.326 1.00 0.00 N ATOM 255 CZ ARG A 17 -8.990 4.200 5.423 1.00 0.00 C ATOM 256 NH1 ARG A 17 -8.144 5.018 4.821 1.00 0.00 N ATOM 257 NH2 ARG A 17 -10.016 4.694 6.117 1.00 0.00 N ATOM 0 H ARG A 17 -8.283 -0.993 1.130 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.947 -1.106 3.553 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.748 1.367 2.285 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.985 1.368 3.527 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.395 0.216 5.077 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.159 0.292 3.837 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.842 2.164 5.345 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.379 2.786 3.797 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.537 2.280 5.746 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.364 4.640 4.283 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.271 6.027 4.894 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.674 4.062 6.574 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.143 5.703 6.190 1.00 0.00 H new ATOM 271 N ARG A 18 -11.923 -0.776 2.102 1.00 0.00 N ATOM 272 CA ARG A 18 -13.147 -0.668 1.302 1.00 0.00 C ATOM 273 C ARG A 18 -13.040 -1.554 0.039 1.00 0.00 C ATOM 274 O ARG A 18 -13.600 -1.268 -1.015 1.00 0.00 O ATOM 275 CB ARG A 18 -13.426 0.821 0.964 1.00 0.00 C ATOM 276 CG ARG A 18 -14.770 1.111 0.322 1.00 0.00 C ATOM 277 CD ARG A 18 -14.920 2.589 0.059 1.00 0.00 C ATOM 278 NE ARG A 18 -16.187 2.915 -0.600 1.00 0.00 N ATOM 279 CZ ARG A 18 -16.652 4.152 -0.773 1.00 0.00 C ATOM 280 NH1 ARG A 18 -15.948 5.190 -0.365 1.00 0.00 N ATOM 281 NH2 ARG A 18 -17.807 4.343 -1.370 1.00 0.00 N ATOM 0 H ARG A 18 -12.083 -1.169 3.030 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.998 -1.035 1.876 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.350 1.403 1.882 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.641 1.176 0.296 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.860 0.558 -0.613 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.573 0.768 0.974 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.855 3.131 1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.092 2.930 -0.563 1.00 0.00 H new ATOM 0 HE ARG A 18 -16.752 2.142 -0.951 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.044 5.048 0.085 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.308 6.135 -0.500 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -18.348 3.544 -1.701 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -18.162 5.290 -1.502 1.00 0.00 H new