USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 11 LYS NZ :NH3+ 146:sc= 0.178 (180deg=0) USER MOD Set 1.2: A 14 GLN : amide:sc= 0.208 K(o=0.15,f=-3.1) USER MOD Set 1.3: A 18 LYS NZ :NH3+ 157:sc= -0.232 (180deg=-0.767) USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 7 7.525 -12.064 3.398 1.00 0.00 N ATOM 82 CA CYS A 7 6.336 -11.498 4.014 1.00 0.00 C ATOM 83 C CYS A 7 6.447 -9.976 4.135 1.00 0.00 C ATOM 84 O CYS A 7 5.559 -9.268 3.670 1.00 0.00 O ATOM 85 CB CYS A 7 6.151 -12.154 5.385 1.00 0.00 C ATOM 86 SG CYS A 7 4.995 -11.346 6.527 1.00 0.00 S ATOM 0 HA CYS A 7 5.465 -11.698 3.390 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.814 -13.179 5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.126 -12.209 5.870 1.00 0.00 H new ATOM 0 HG CYS A 7 4.944 -12.016 7.640 1.00 0.00 H new ATOM 91 N VAL A 8 7.524 -9.480 4.759 1.00 0.00 N ATOM 92 CA VAL A 8 7.739 -8.057 5.001 1.00 0.00 C ATOM 93 C VAL A 8 7.743 -7.274 3.683 1.00 0.00 C ATOM 94 O VAL A 8 6.999 -6.304 3.551 1.00 0.00 O ATOM 95 CB VAL A 8 9.029 -7.859 5.818 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.457 -6.387 5.882 1.00 0.00 C ATOM 97 CG2 VAL A 8 8.819 -8.365 7.250 1.00 0.00 C ATOM 0 H VAL A 8 8.278 -10.069 5.113 1.00 0.00 H new ATOM 0 HA VAL A 8 6.914 -7.657 5.590 1.00 0.00 H new ATOM 0 HB VAL A 8 9.814 -8.424 5.316 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.371 -6.299 6.469 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.636 -6.016 4.873 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.668 -5.799 6.350 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.735 -8.223 7.824 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.007 -7.808 7.717 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.566 -9.425 7.228 1.00 0.00 H new ATOM 107 N LEU A 9 8.554 -7.713 2.711 1.00 0.00 N ATOM 108 CA LEU A 9 8.619 -7.136 1.372 1.00 0.00 C ATOM 109 C LEU A 9 7.240 -7.128 0.704 1.00 0.00 C ATOM 110 O LEU A 9 6.875 -6.147 0.058 1.00 0.00 O ATOM 111 CB LEU A 9 9.627 -7.919 0.516 1.00 0.00 C ATOM 112 CG LEU A 9 11.088 -7.710 0.951 1.00 0.00 C ATOM 113 CD1 LEU A 9 11.966 -8.799 0.323 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.619 -6.336 0.523 1.00 0.00 C ATOM 0 H LEU A 9 9.195 -8.496 2.842 1.00 0.00 H new ATOM 0 HA LEU A 9 8.951 -6.101 1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.389 -8.981 0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.519 -7.618 -0.526 1.00 0.00 H new ATOM 0 HG LEU A 9 11.122 -7.766 2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.002 -8.653 0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.624 -9.779 0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.898 -8.740 -0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.653 -6.228 0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.570 -6.249 -0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.012 -5.553 0.978 1.00 0.00 H new ATOM 126 N GLY A 10 6.475 -8.214 0.871 1.00 0.00 N ATOM 127 CA GLY A 10 5.130 -8.350 0.342 1.00 0.00 C ATOM 128 C GLY A 10 4.193 -7.279 0.898 1.00 0.00 C ATOM 129 O GLY A 10 3.529 -6.589 0.129 1.00 0.00 O ATOM 0 H GLY A 10 6.789 -9.034 1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.158 -8.280 -0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.740 -9.338 0.588 1.00 0.00 H new ATOM 133 N LYS A 11 4.135 -7.147 2.230 1.00 0.00 N ATOM 134 CA LYS A 11 3.215 -6.251 2.915 1.00 0.00 C ATOM 135 C LYS A 11 3.532 -4.779 2.650 1.00 0.00 C ATOM 136 O LYS A 11 2.608 -4.009 2.395 1.00 0.00 O ATOM 137 CB LYS A 11 3.199 -6.546 4.421 1.00 0.00 C ATOM 138 CG LYS A 11 2.566 -7.901 4.780 1.00 0.00 C ATOM 139 CD LYS A 11 1.123 -8.104 4.289 1.00 0.00 C ATOM 140 CE LYS A 11 0.178 -6.978 4.724 1.00 0.00 C ATOM 141 NZ LYS A 11 -1.211 -7.266 4.331 1.00 0.00 N ATOM 0 H LYS A 11 4.738 -7.671 2.865 1.00 0.00 H new ATOM 0 HA LYS A 11 2.220 -6.437 2.510 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.222 -6.522 4.798 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.652 -5.753 4.932 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.188 -8.695 4.366 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.583 -8.015 5.864 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.121 -8.172 3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.746 -9.054 4.668 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.234 -6.851 5.805 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.498 -6.038 4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.861 -6.886 5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.411 -6.821 3.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.344 -8.295 4.254 1.00 0.00 H new ATOM 155 N LEU A 12 4.810 -4.374 2.705 1.00 0.00 N ATOM 156 CA LEU A 12 5.179 -2.986 2.449 1.00 0.00 C ATOM 157 C LEU A 12 4.902 -2.595 0.994 1.00 0.00 C ATOM 158 O LEU A 12 4.465 -1.476 0.739 1.00 0.00 O ATOM 159 CB LEU A 12 6.605 -2.670 2.930 1.00 0.00 C ATOM 160 CG LEU A 12 7.751 -3.328 2.143 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.225 -2.469 0.962 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.946 -3.535 3.080 1.00 0.00 C ATOM 0 H LEU A 12 5.595 -4.988 2.923 1.00 0.00 H new ATOM 0 HA LEU A 12 4.535 -2.346 3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.745 -1.589 2.899 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.689 -2.972 3.974 1.00 0.00 H new ATOM 0 HG LEU A 12 7.371 -4.271 1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.035 -2.981 0.442 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.396 -2.308 0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.582 -1.508 1.331 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.763 -4.001 2.530 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.274 -2.571 3.470 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.652 -4.180 3.908 1.00 0.00 H new ATOM 174 N SER A 13 5.104 -3.520 0.045 1.00 0.00 N ATOM 175 CA SER A 13 4.754 -3.298 -1.351 1.00 0.00 C ATOM 176 C SER A 13 3.237 -3.143 -1.504 1.00 0.00 C ATOM 177 O SER A 13 2.778 -2.227 -2.184 1.00 0.00 O ATOM 178 CB SER A 13 5.289 -4.449 -2.208 1.00 0.00 C ATOM 179 OG SER A 13 4.984 -4.224 -3.568 1.00 0.00 O ATOM 0 H SER A 13 5.513 -4.436 0.230 1.00 0.00 H new ATOM 0 HA SER A 13 5.215 -2.373 -1.696 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.368 -4.538 -2.079 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.850 -5.391 -1.880 1.00 0.00 H new ATOM 0 HG SER A 13 5.331 -4.964 -4.108 1.00 0.00 H new ATOM 185 N GLN A 14 2.472 -4.036 -0.862 1.00 0.00 N ATOM 186 CA GLN A 14 1.018 -4.077 -0.926 1.00 0.00 C ATOM 187 C GLN A 14 0.403 -2.767 -0.431 1.00 0.00 C ATOM 188 O GLN A 14 -0.423 -2.185 -1.128 1.00 0.00 O ATOM 189 CB GLN A 14 0.505 -5.272 -0.110 1.00 0.00 C ATOM 190 CG GLN A 14 -1.000 -5.496 -0.297 1.00 0.00 C ATOM 191 CD GLN A 14 -1.543 -6.480 0.736 1.00 0.00 C ATOM 192 OE1 GLN A 14 -2.341 -6.105 1.593 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.108 -7.741 0.661 1.00 0.00 N ATOM 0 H GLN A 14 2.865 -4.767 -0.269 1.00 0.00 H new ATOM 0 HA GLN A 14 0.715 -4.200 -1.966 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.044 -6.171 -0.407 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.718 -5.107 0.946 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.526 -4.545 -0.209 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.192 -5.875 -1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.445 -8.009 -0.067 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.439 -8.435 1.331 1.00 0.00 H new ATOM 202 N GLU A 15 0.784 -2.315 0.771 1.00 0.00 N ATOM 203 CA GLU A 15 0.191 -1.147 1.410 1.00 0.00 C ATOM 204 C GLU A 15 0.540 0.148 0.671 1.00 0.00 C ATOM 205 O GLU A 15 -0.317 1.019 0.540 1.00 0.00 O ATOM 206 CB GLU A 15 0.559 -1.101 2.899 1.00 0.00 C ATOM 207 CG GLU A 15 2.014 -0.704 3.153 1.00 0.00 C ATOM 208 CD GLU A 15 2.408 -0.944 4.608 1.00 0.00 C ATOM 209 OE1 GLU A 15 2.615 -2.127 4.954 1.00 0.00 O ATOM 210 OE2 GLU A 15 2.493 0.059 5.349 1.00 0.00 O ATOM 0 H GLU A 15 1.517 -2.757 1.326 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.893 -1.239 1.349 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.097 -0.393 3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.375 -2.080 3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.669 -1.277 2.497 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.155 0.348 2.904 1.00 0.00 H new ATOM 217 N LEU A 16 1.777 0.274 0.171 1.00 0.00 N ATOM 218 CA LEU A 16 2.198 1.433 -0.608 1.00 0.00 C ATOM 219 C LEU A 16 1.453 1.492 -1.943 1.00 0.00 C ATOM 220 O LEU A 16 1.070 2.575 -2.374 1.00 0.00 O ATOM 221 CB LEU A 16 3.717 1.414 -0.831 1.00 0.00 C ATOM 222 CG LEU A 16 4.532 1.672 0.449 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.014 1.398 0.165 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.386 3.115 0.951 1.00 0.00 C ATOM 0 H LEU A 16 2.508 -0.426 0.298 1.00 0.00 H new ATOM 0 HA LEU A 16 1.948 2.331 -0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.003 0.447 -1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.976 2.168 -1.574 1.00 0.00 H new ATOM 0 HG LEU A 16 4.149 1.006 1.222 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.597 1.579 1.068 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.139 0.361 -0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.361 2.059 -0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.979 3.247 1.856 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.736 3.805 0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.338 3.319 1.171 1.00 0.00 H new ATOM 236 N HIS A 17 1.227 0.341 -2.589 1.00 0.00 N ATOM 237 CA HIS A 17 0.448 0.259 -3.817 1.00 0.00 C ATOM 238 C HIS A 17 -1.023 0.608 -3.563 1.00 0.00 C ATOM 239 O HIS A 17 -1.626 1.337 -4.349 1.00 0.00 O ATOM 240 CB HIS A 17 0.591 -1.143 -4.418 1.00 0.00 C ATOM 241 CG HIS A 17 -0.217 -1.330 -5.675 1.00 0.00 C ATOM 242 ND1 HIS A 17 -1.489 -1.882 -5.666 1.00 0.00 N ATOM 243 CD2 HIS A 17 0.031 -1.010 -6.988 1.00 0.00 C ATOM 244 CE1 HIS A 17 -1.935 -1.875 -6.933 1.00 0.00 C ATOM 245 NE2 HIS A 17 -1.053 -1.355 -7.790 1.00 0.00 N ATOM 0 H HIS A 17 1.583 -0.559 -2.268 1.00 0.00 H new ATOM 0 HA HIS A 17 0.831 0.989 -4.530 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.642 -1.333 -4.637 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.280 -1.882 -3.680 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.941 -0.554 -7.348 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.904 -2.250 -7.227 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.151 -1.238 -8.799 1.00 0.00 H new ATOM 253 N LYS A 18 -1.596 0.074 -2.477 1.00 0.00 N ATOM 254 CA LYS A 18 -2.997 0.234 -2.116 1.00 0.00 C ATOM 255 C LYS A 18 -3.307 1.700 -1.812 1.00 0.00 C ATOM 256 O LYS A 18 -4.149 2.303 -2.475 1.00 0.00 O ATOM 257 CB LYS A 18 -3.310 -0.677 -0.918 1.00 0.00 C ATOM 258 CG LYS A 18 -4.796 -0.662 -0.539 1.00 0.00 C ATOM 259 CD LYS A 18 -5.082 -1.343 0.808 1.00 0.00 C ATOM 260 CE LYS A 18 -4.669 -2.820 0.875 1.00 0.00 C ATOM 261 NZ LYS A 18 -3.259 -2.992 1.268 1.00 0.00 N ATOM 0 H LYS A 18 -1.076 -0.497 -1.810 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.633 -0.059 -2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.009 -1.698 -1.154 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.717 -0.360 -0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.144 0.370 -0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.369 -1.161 -1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.561 -0.797 1.595 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.148 -1.267 1.020 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.308 -3.341 1.588 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.831 -3.284 -0.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.125 -3.941 1.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.650 -2.882 0.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.006 -2.274 1.977 1.00 0.00 H new