USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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= -1.49 (180deg=-1.49) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.122 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.221 -1.425 -0.128 1.00 0.00 N ATOM 2 CA GLY A 1 10.523 -1.136 1.252 1.00 0.00 C ATOM 3 C GLY A 1 9.656 -1.957 2.187 1.00 0.00 C ATOM 4 O GLY A 1 10.091 -2.316 3.281 1.00 0.00 O ATOM 0 H2 GLY A 1 10.829 -0.849 -0.744 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.574 -1.346 1.449 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.368 -0.075 1.446 1.00 0.00 H new ATOM 8 N PHE A 2 8.426 -2.274 1.757 1.00 0.00 N ATOM 9 CA PHE A 2 7.518 -3.069 2.572 1.00 0.00 C ATOM 10 C PHE A 2 6.300 -3.474 1.746 1.00 0.00 C ATOM 11 O PHE A 2 5.971 -2.817 0.762 1.00 0.00 O ATOM 12 CB PHE A 2 7.069 -2.281 3.809 1.00 0.00 C ATOM 13 CG PHE A 2 6.631 -3.151 4.954 1.00 0.00 C ATOM 14 CD1 PHE A 2 7.524 -4.019 5.563 1.00 0.00 C ATOM 15 CD2 PHE A 2 5.328 -3.100 5.421 1.00 0.00 C ATOM 16 CE1 PHE A 2 7.125 -4.821 6.616 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.923 -3.899 6.474 1.00 0.00 C ATOM 18 CZ PHE A 2 5.822 -4.760 7.072 1.00 0.00 C ATOM 0 H PHE A 2 8.046 -1.990 0.854 1.00 0.00 H new ATOM 0 HA PHE A 2 8.044 -3.964 2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.889 -1.645 4.141 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.247 -1.622 3.530 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.544 -4.069 5.211 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.620 -2.429 4.957 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.830 -5.494 7.081 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.904 -3.850 6.829 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.507 -5.385 7.895 1.00 0.00 H new ATOM 28 N CYS A 3 5.628 -4.545 2.139 1.00 0.00 N ATOM 29 CA CYS A 3 4.456 -4.996 1.413 1.00 0.00 C ATOM 30 C CYS A 3 3.210 -4.876 2.279 1.00 0.00 C ATOM 31 O CYS A 3 2.815 -5.815 2.972 1.00 0.00 O ATOM 32 CB CYS A 3 4.644 -6.433 0.924 1.00 0.00 C ATOM 33 SG CYS A 3 5.914 -6.607 -0.375 1.00 0.00 S ATOM 0 H CYS A 3 5.873 -5.113 2.950 1.00 0.00 H new ATOM 0 HA CYS A 3 4.325 -4.356 0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.915 -7.063 1.771 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.693 -6.805 0.542 1.00 0.00 H new ATOM 38 N ARG A 4 2.592 -3.709 2.231 1.00 0.00 N ATOM 39 CA ARG A 4 1.385 -3.452 2.996 1.00 0.00 C ATOM 40 C ARG A 4 0.166 -3.631 2.105 1.00 0.00 C ATOM 41 O ARG A 4 -0.434 -2.661 1.649 1.00 0.00 O ATOM 42 CB ARG A 4 1.410 -2.040 3.586 1.00 0.00 C ATOM 43 CG ARG A 4 1.698 -2.006 5.080 1.00 0.00 C ATOM 44 CD ARG A 4 0.780 -2.944 5.851 1.00 0.00 C ATOM 45 NE ARG A 4 1.217 -3.125 7.236 1.00 0.00 N ATOM 46 CZ ARG A 4 1.535 -4.306 7.773 1.00 0.00 C ATOM 47 NH1 ARG A 4 1.472 -5.413 7.039 1.00 0.00 N ATOM 48 NH2 ARG A 4 1.917 -4.378 9.045 1.00 0.00 N ATOM 0 H ARG A 4 2.909 -2.920 1.667 1.00 0.00 H new ATOM 0 HA ARG A 4 1.333 -4.163 3.820 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.166 -1.452 3.066 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.449 -1.561 3.399 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.736 -2.286 5.257 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.574 -0.989 5.452 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.235 -2.547 5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.749 -3.912 5.351 1.00 0.00 H new ATOM 0 HE ARG A 4 1.283 -2.297 7.828 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.180 -5.362 6.063 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.716 -6.313 7.452 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.967 -3.531 9.611 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.160 -5.280 9.454 1.00 0.00 H new ATOM 62 N CYS A 5 -0.178 -4.882 1.844 1.00 0.00 N ATOM 63 CA CYS A 5 -1.312 -5.200 0.991 1.00 0.00 C ATOM 64 C CYS A 5 -2.629 -5.028 1.736 1.00 0.00 C ATOM 65 O CYS A 5 -3.208 -5.996 2.232 1.00 0.00 O ATOM 66 CB CYS A 5 -1.184 -6.628 0.461 1.00 0.00 C ATOM 67 SG CYS A 5 0.264 -6.882 -0.616 1.00 0.00 S ATOM 0 H CYS A 5 0.314 -5.696 2.212 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.311 -4.506 0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.123 -7.315 1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.087 -6.883 -0.093 1.00 0.00 H new ATOM 72 N LEU A 6 -3.102 -3.793 1.809 1.00 0.00 N ATOM 73 CA LEU A 6 -4.355 -3.502 2.485 1.00 0.00 C ATOM 74 C LEU A 6 -5.524 -3.805 1.554 1.00 0.00 C ATOM 75 O LEU A 6 -5.798 -3.062 0.608 1.00 0.00 O ATOM 76 CB LEU A 6 -4.402 -2.043 2.961 1.00 0.00 C ATOM 77 CG LEU A 6 -3.950 -0.993 1.942 1.00 0.00 C ATOM 78 CD1 LEU A 6 -5.042 0.046 1.733 1.00 0.00 C ATOM 79 CD2 LEU A 6 -2.662 -0.325 2.399 1.00 0.00 C ATOM 0 H LEU A 6 -2.637 -2.978 1.409 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.430 -4.137 3.368 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.424 -1.812 3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.778 -1.951 3.850 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.760 -1.493 0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.706 0.786 1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.943 -0.443 1.363 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.260 0.540 2.680 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.356 0.418 1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.826 0.163 3.360 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.879 -1.077 2.503 1.00 0.00 H new ATOM 91 N CYS A 7 -6.194 -4.914 1.806 1.00 0.00 N ATOM 92 CA CYS A 7 -7.312 -5.318 0.977 1.00 0.00 C ATOM 93 C CYS A 7 -8.625 -4.761 1.507 1.00 0.00 C ATOM 94 O CYS A 7 -9.099 -5.140 2.583 1.00 0.00 O ATOM 95 CB CYS A 7 -7.392 -6.837 0.875 1.00 0.00 C ATOM 96 SG CYS A 7 -6.440 -7.536 -0.512 1.00 0.00 S ATOM 0 H CYS A 7 -5.984 -5.549 2.576 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.144 -4.908 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.031 -7.273 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.437 -7.130 0.770 1.00 0.00 H new ATOM 172 N CYS A 12 -8.159 -4.249 -3.606 1.00 0.00 N ATOM 173 CA CYS A 12 -7.020 -4.834 -2.912 1.00 0.00 C ATOM 174 C CYS A 12 -5.740 -4.091 -3.277 1.00 0.00 C ATOM 175 O CYS A 12 -5.284 -4.142 -4.420 1.00 0.00 O ATOM 176 CB CYS A 12 -6.889 -6.318 -3.257 1.00 0.00 C ATOM 177 SG CYS A 12 -7.726 -7.429 -2.080 1.00 0.00 S ATOM 0 HA CYS A 12 -7.183 -4.741 -1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.298 -6.486 -4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.832 -6.579 -3.298 1.00 0.00 H new ATOM 182 N ARG A 13 -5.165 -3.390 -2.309 1.00 0.00 N ATOM 183 CA ARG A 13 -3.943 -2.632 -2.540 1.00 0.00 C ATOM 184 C ARG A 13 -2.709 -3.489 -2.272 1.00 0.00 C ATOM 185 O ARG A 13 -2.000 -3.286 -1.289 1.00 0.00 O ATOM 186 CB ARG A 13 -3.918 -1.380 -1.660 1.00 0.00 C ATOM 187 CG ARG A 13 -5.019 -0.383 -1.985 1.00 0.00 C ATOM 188 CD ARG A 13 -4.486 0.800 -2.775 1.00 0.00 C ATOM 189 NE ARG A 13 -5.369 1.163 -3.886 1.00 0.00 N ATOM 190 CZ ARG A 13 -4.937 1.479 -5.109 1.00 0.00 C ATOM 191 NH1 ARG A 13 -3.635 1.475 -5.377 1.00 0.00 N ATOM 192 NH2 ARG A 13 -5.809 1.800 -6.061 1.00 0.00 N ATOM 0 H ARG A 13 -5.525 -3.331 -1.357 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.927 -2.328 -3.587 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.007 -1.679 -0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.951 -0.889 -1.770 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.803 -0.879 -2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.474 -0.028 -1.060 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.369 1.656 -2.111 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.496 0.560 -3.163 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.374 1.175 -3.715 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.965 1.230 -4.648 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.306 1.717 -6.312 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.808 1.805 -5.857 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.478 2.041 -6.995 1.00 0.00 H new ATOM 206 N CYS A 14 -2.456 -4.441 -3.154 1.00 0.00 N ATOM 207 CA CYS A 14 -1.306 -5.323 -3.016 1.00 0.00 C ATOM 208 C CYS A 14 -0.374 -5.166 -4.209 1.00 0.00 C ATOM 209 O CYS A 14 -0.550 -5.818 -5.236 1.00 0.00 O ATOM 210 CB CYS A 14 -1.758 -6.780 -2.887 1.00 0.00 C ATOM 211 SG CYS A 14 -0.487 -7.898 -2.206 1.00 0.00 S ATOM 0 H CYS A 14 -3.032 -4.624 -3.976 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.767 -5.046 -2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.641 -6.820 -2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.058 -7.144 -3.870 1.00 0.00 H new ATOM 216 N ILE A 15 0.608 -4.284 -4.074 1.00 0.00 N ATOM 217 CA ILE A 15 1.559 -4.038 -5.152 1.00 0.00 C ATOM 218 C ILE A 15 3.000 -4.206 -4.675 1.00 0.00 C ATOM 219 O ILE A 15 3.915 -4.317 -5.488 1.00 0.00 O ATOM 220 CB ILE A 15 1.392 -2.624 -5.754 1.00 0.00 C ATOM 221 CG1 ILE A 15 1.126 -1.593 -4.652 1.00 0.00 C ATOM 222 CG2 ILE A 15 0.267 -2.610 -6.779 1.00 0.00 C ATOM 223 CD1 ILE A 15 2.220 -0.554 -4.521 1.00 0.00 C ATOM 0 H ILE A 15 0.767 -3.729 -3.233 1.00 0.00 H new ATOM 0 HA ILE A 15 1.345 -4.778 -5.923 1.00 0.00 H new ATOM 0 HB ILE A 15 2.321 -2.355 -6.256 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.181 -1.090 -4.856 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.012 -2.111 -3.700 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.164 -1.607 -7.192 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.497 -3.311 -7.581 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.667 -2.902 -6.298 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.966 0.143 -3.723 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.163 -1.047 -4.286 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.319 -0.010 -5.460 1.00 0.00 H new ATOM 235 N CYS A 16 3.184 -4.223 -3.351 1.00 0.00 N ATOM 236 CA CYS A 16 4.510 -4.373 -2.743 1.00 0.00 C ATOM 237 C CYS A 16 5.413 -3.185 -3.090 1.00 0.00 C ATOM 238 O CYS A 16 5.988 -3.111 -4.180 1.00 0.00 O ATOM 239 CB CYS A 16 5.161 -5.693 -3.180 1.00 0.00 C ATOM 240 SG CYS A 16 4.854 -7.085 -2.041 1.00 0.00 S ATOM 0 H CYS A 16 2.425 -4.134 -2.675 1.00 0.00 H new ATOM 0 HA CYS A 16 4.382 -4.394 -1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.790 -5.959 -4.170 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.237 -5.543 -3.272 1.00 0.00 H new ATOM 245 N THR A 17 5.549 -2.261 -2.150 1.00 0.00 N ATOM 246 CA THR A 17 6.375 -1.090 -2.341 1.00 0.00 C ATOM 247 C THR A 17 7.829 -1.450 -2.050 1.00 0.00 C ATOM 248 O THR A 17 8.084 -2.340 -1.238 1.00 0.00 O ATOM 249 CB THR A 17 5.888 0.042 -1.403 1.00 0.00 C ATOM 250 OG1 THR A 17 4.891 -0.481 -0.513 1.00 0.00 O ATOM 251 CG2 THR A 17 5.286 1.201 -2.190 1.00 0.00 C ATOM 0 H THR A 17 5.090 -2.306 -1.240 1.00 0.00 H new ATOM 0 HA THR A 17 6.301 -0.741 -3.371 1.00 0.00 H new ATOM 0 HB THR A 17 6.748 0.414 -0.846 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.580 0.231 0.085 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.955 1.977 -1.499 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.037 1.612 -2.864 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.435 0.844 -2.770 1.00 0.00 H new ATOM 259 N ARG A 18 8.780 -0.795 -2.720 1.00 0.00 N ATOM 260 CA ARG A 18 10.194 -1.083 -2.510 1.00 0.00 C ATOM 261 C ARG A 18 10.622 -0.639 -1.114 1.00 0.00 C ATOM 262 O ARG A 18 11.272 0.390 -0.942 1.00 0.00 O ATOM 263 CB ARG A 18 11.042 -0.393 -3.581 1.00 0.00 C ATOM 264 CG ARG A 18 10.648 -0.767 -5.003 1.00 0.00 C ATOM 265 CD ARG A 18 10.753 -2.267 -5.239 1.00 0.00 C ATOM 266 NE ARG A 18 9.448 -2.934 -5.168 1.00 0.00 N ATOM 267 CZ ARG A 18 9.286 -4.254 -5.073 1.00 0.00 C ATOM 268 NH1 ARG A 18 10.345 -5.058 -5.047 1.00 0.00 N ATOM 269 NH2 ARG A 18 8.062 -4.768 -5.004 1.00 0.00 N ATOM 0 H ARG A 18 8.594 -0.066 -3.409 1.00 0.00 H new ATOM 0 HA ARG A 18 10.349 -2.159 -2.591 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.956 0.687 -3.461 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.090 -0.649 -3.424 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.627 -0.439 -5.196 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.291 -0.241 -5.709 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.199 -2.448 -6.217 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.423 -2.703 -4.498 1.00 0.00 H new ATOM 0 HE ARG A 18 8.612 -2.351 -5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.285 -4.665 -5.100 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.217 -6.067 -4.974 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.249 -4.153 -5.024 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.936 -5.778 -4.931 1.00 0.00 H new