USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 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 Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0153) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 7 7.399 -12.065 3.631 1.00 0.00 N ATOM 82 CA CYS A 7 6.110 -11.575 4.092 1.00 0.00 C ATOM 83 C CYS A 7 6.146 -10.059 4.279 1.00 0.00 C ATOM 84 O CYS A 7 5.247 -9.369 3.809 1.00 0.00 O ATOM 85 CB CYS A 7 5.754 -12.276 5.404 1.00 0.00 C ATOM 86 SG CYS A 7 4.155 -11.809 6.129 1.00 0.00 S ATOM 0 HA CYS A 7 5.347 -11.797 3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.755 -13.352 5.233 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.538 -12.068 6.132 1.00 0.00 H new ATOM 0 HG CYS A 7 3.969 -12.471 7.233 1.00 0.00 H new ATOM 91 N VAL A 8 7.185 -9.550 4.955 1.00 0.00 N ATOM 92 CA VAL A 8 7.367 -8.130 5.228 1.00 0.00 C ATOM 93 C VAL A 8 7.398 -7.329 3.921 1.00 0.00 C ATOM 94 O VAL A 8 6.717 -6.310 3.817 1.00 0.00 O ATOM 95 CB VAL A 8 8.635 -7.925 6.078 1.00 0.00 C ATOM 96 CG1 VAL A 8 8.940 -6.436 6.290 1.00 0.00 C ATOM 97 CG2 VAL A 8 8.474 -8.592 7.451 1.00 0.00 C ATOM 0 H VAL A 8 7.934 -10.131 5.332 1.00 0.00 H new ATOM 0 HA VAL A 8 6.520 -7.754 5.803 1.00 0.00 H new ATOM 0 HB VAL A 8 9.462 -8.381 5.533 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.841 -6.332 6.894 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.093 -5.955 5.324 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.103 -5.963 6.803 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.379 -8.438 8.039 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.623 -8.152 7.972 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.305 -9.661 7.319 1.00 0.00 H new ATOM 107 N LEU A 9 8.157 -7.809 2.925 1.00 0.00 N ATOM 108 CA LEU A 9 8.215 -7.235 1.585 1.00 0.00 C ATOM 109 C LEU A 9 6.805 -7.181 0.983 1.00 0.00 C ATOM 110 O LEU A 9 6.376 -6.134 0.505 1.00 0.00 O ATOM 111 CB LEU A 9 9.184 -8.063 0.723 1.00 0.00 C ATOM 112 CG LEU A 9 9.851 -7.286 -0.424 1.00 0.00 C ATOM 113 CD1 LEU A 9 10.847 -8.212 -1.132 1.00 0.00 C ATOM 114 CD2 LEU A 9 8.856 -6.739 -1.453 1.00 0.00 C ATOM 0 H LEU A 9 8.758 -8.625 3.038 1.00 0.00 H new ATOM 0 HA LEU A 9 8.590 -6.212 1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.963 -8.472 1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.641 -8.910 0.302 1.00 0.00 H new ATOM 0 HG LEU A 9 10.348 -6.423 0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.328 -7.673 -1.948 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.604 -8.544 -0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.319 -9.078 -1.530 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.397 -6.203 -2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.302 -7.565 -1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.160 -6.059 -0.961 1.00 0.00 H new ATOM 126 N GLY A 10 6.073 -8.301 1.045 1.00 0.00 N ATOM 127 CA GLY A 10 4.701 -8.406 0.571 1.00 0.00 C ATOM 128 C GLY A 10 3.780 -7.352 1.193 1.00 0.00 C ATOM 129 O GLY A 10 3.015 -6.711 0.477 1.00 0.00 O ATOM 0 H GLY A 10 6.432 -9.173 1.435 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.686 -8.301 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.316 -9.400 0.800 1.00 0.00 H new ATOM 133 N LYS A 11 3.854 -7.177 2.519 1.00 0.00 N ATOM 134 CA LYS A 11 3.000 -6.267 3.271 1.00 0.00 C ATOM 135 C LYS A 11 3.257 -4.810 2.882 1.00 0.00 C ATOM 136 O LYS A 11 2.309 -4.098 2.558 1.00 0.00 O ATOM 137 CB LYS A 11 3.199 -6.475 4.780 1.00 0.00 C ATOM 138 CG LYS A 11 2.660 -7.819 5.290 1.00 0.00 C ATOM 139 CD LYS A 11 1.128 -7.853 5.360 1.00 0.00 C ATOM 140 CE LYS A 11 0.658 -9.183 5.956 1.00 0.00 C ATOM 141 NZ LYS A 11 -0.811 -9.246 6.026 1.00 0.00 N ATOM 0 H LYS A 11 4.524 -7.676 3.104 1.00 0.00 H new ATOM 0 HA LYS A 11 1.963 -6.493 3.022 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.262 -6.408 5.011 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.704 -5.667 5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.008 -8.618 4.635 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.070 -8.018 6.280 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.766 -7.025 5.969 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.708 -7.724 4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.031 -10.008 5.350 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.078 -9.306 6.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.100 -10.158 6.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.164 -8.472 6.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.208 -9.153 5.069 1.00 0.00 H new ATOM 155 N LEU A 12 4.520 -4.359 2.916 1.00 0.00 N ATOM 156 CA LEU A 12 4.859 -2.976 2.594 1.00 0.00 C ATOM 157 C LEU A 12 4.617 -2.655 1.116 1.00 0.00 C ATOM 158 O LEU A 12 4.264 -1.522 0.794 1.00 0.00 O ATOM 159 CB LEU A 12 6.272 -2.615 3.085 1.00 0.00 C ATOM 160 CG LEU A 12 7.436 -3.334 2.381 1.00 0.00 C ATOM 161 CD1 LEU A 12 7.938 -2.578 1.142 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.610 -3.478 3.356 1.00 0.00 C ATOM 0 H LEU A 12 5.322 -4.939 3.165 1.00 0.00 H new ATOM 0 HA LEU A 12 4.177 -2.326 3.143 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.412 -1.540 2.969 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.330 -2.830 4.152 1.00 0.00 H new ATOM 0 HG LEU A 12 7.059 -4.305 2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.759 -3.131 0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.125 -2.477 0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.287 -1.588 1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.436 -3.987 2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.936 -2.490 3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.294 -4.059 4.222 1.00 0.00 H new ATOM 174 N SER A 13 4.776 -3.643 0.223 1.00 0.00 N ATOM 175 CA SER A 13 4.500 -3.491 -1.200 1.00 0.00 C ATOM 176 C SER A 13 2.999 -3.316 -1.438 1.00 0.00 C ATOM 177 O SER A 13 2.595 -2.418 -2.174 1.00 0.00 O ATOM 178 CB SER A 13 5.046 -4.700 -1.966 1.00 0.00 C ATOM 179 OG SER A 13 4.794 -4.557 -3.348 1.00 0.00 O ATOM 0 H SER A 13 5.103 -4.575 0.478 1.00 0.00 H new ATOM 0 HA SER A 13 5.000 -2.596 -1.569 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.118 -4.796 -1.793 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.581 -5.614 -1.597 1.00 0.00 H new ATOM 0 HG SER A 13 5.149 -5.335 -3.827 1.00 0.00 H new ATOM 185 N GLN A 14 2.181 -4.168 -0.806 1.00 0.00 N ATOM 186 CA GLN A 14 0.726 -4.112 -0.869 1.00 0.00 C ATOM 187 C GLN A 14 0.215 -2.768 -0.345 1.00 0.00 C ATOM 188 O GLN A 14 -0.632 -2.145 -0.980 1.00 0.00 O ATOM 189 CB GLN A 14 0.147 -5.287 -0.070 1.00 0.00 C ATOM 190 CG GLN A 14 -1.386 -5.313 -0.097 1.00 0.00 C ATOM 191 CD GLN A 14 -1.928 -6.538 0.635 1.00 0.00 C ATOM 192 OE1 GLN A 14 -2.497 -7.434 0.014 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.754 -6.579 1.959 1.00 0.00 N ATOM 0 H GLN A 14 2.527 -4.931 -0.225 1.00 0.00 H new ATOM 0 HA GLN A 14 0.398 -4.197 -1.905 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.531 -6.223 -0.476 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.489 -5.224 0.963 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.776 -4.407 0.366 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.735 -5.319 -1.130 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.276 -5.814 2.435 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.099 -7.376 2.494 1.00 0.00 H new ATOM 202 N GLU A 15 0.738 -2.326 0.805 1.00 0.00 N ATOM 203 CA GLU A 15 0.396 -1.059 1.434 1.00 0.00 C ATOM 204 C GLU A 15 0.717 0.114 0.506 1.00 0.00 C ATOM 205 O GLU A 15 -0.142 0.962 0.272 1.00 0.00 O ATOM 206 CB GLU A 15 1.147 -0.947 2.766 1.00 0.00 C ATOM 207 CG GLU A 15 0.884 0.390 3.467 1.00 0.00 C ATOM 208 CD GLU A 15 1.512 0.409 4.857 1.00 0.00 C ATOM 209 OE1 GLU A 15 2.746 0.603 4.921 1.00 0.00 O ATOM 210 OE2 GLU A 15 0.750 0.224 5.831 1.00 0.00 O ATOM 0 H GLU A 15 1.429 -2.859 1.333 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.676 -1.024 1.629 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.846 -1.764 3.421 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.217 -1.058 2.589 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.291 1.205 2.869 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.190 0.558 3.547 1.00 0.00 H new ATOM 217 N LEU A 16 1.950 0.156 -0.014 1.00 0.00 N ATOM 218 CA LEU A 16 2.431 1.211 -0.892 1.00 0.00 C ATOM 219 C LEU A 16 1.566 1.304 -2.151 1.00 0.00 C ATOM 220 O LEU A 16 1.148 2.396 -2.528 1.00 0.00 O ATOM 221 CB LEU A 16 3.906 0.946 -1.228 1.00 0.00 C ATOM 222 CG LEU A 16 4.513 1.949 -2.222 1.00 0.00 C ATOM 223 CD1 LEU A 16 4.468 3.388 -1.693 1.00 0.00 C ATOM 224 CD2 LEU A 16 5.968 1.555 -2.503 1.00 0.00 C ATOM 0 H LEU A 16 2.650 -0.562 0.173 1.00 0.00 H new ATOM 0 HA LEU A 16 2.357 2.175 -0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.487 0.968 -0.306 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.999 -0.059 -1.640 1.00 0.00 H new ATOM 0 HG LEU A 16 3.920 1.917 -3.136 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.908 4.060 -2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.433 3.676 -1.511 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.031 3.451 -0.762 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.407 2.262 -3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.535 1.571 -1.572 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.998 0.552 -2.929 1.00 0.00 H new ATOM 236 N HIS A 17 1.287 0.159 -2.787 1.00 0.00 N ATOM 237 CA HIS A 17 0.433 0.078 -3.962 1.00 0.00 C ATOM 238 C HIS A 17 -0.968 0.615 -3.658 1.00 0.00 C ATOM 239 O HIS A 17 -1.489 1.426 -4.418 1.00 0.00 O ATOM 240 CB HIS A 17 0.370 -1.372 -4.453 1.00 0.00 C ATOM 241 CG HIS A 17 -0.544 -1.547 -5.638 1.00 0.00 C ATOM 242 ND1 HIS A 17 -1.891 -1.847 -5.500 1.00 0.00 N ATOM 243 CD2 HIS A 17 -0.336 -1.423 -6.991 1.00 0.00 C ATOM 244 CE1 HIS A 17 -2.417 -1.893 -6.735 1.00 0.00 C ATOM 245 NE2 HIS A 17 -1.519 -1.646 -7.691 1.00 0.00 N ATOM 0 H HIS A 17 1.656 -0.744 -2.490 1.00 0.00 H new ATOM 0 HA HIS A 17 0.858 0.699 -4.751 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.373 -1.704 -4.721 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.029 -2.012 -3.639 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.613 -1.186 -7.448 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -3.457 -2.107 -6.933 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.665 -1.625 -8.700 1.00 0.00 H new ATOM 253 N LYS A 18 -1.570 0.152 -2.554 1.00 0.00 N ATOM 254 CA LYS A 18 -2.921 0.506 -2.147 1.00 0.00 C ATOM 255 C LYS A 18 -3.079 2.020 -2.006 1.00 0.00 C ATOM 256 O LYS A 18 -3.980 2.592 -2.615 1.00 0.00 O ATOM 257 CB LYS A 18 -3.270 -0.229 -0.846 1.00 0.00 C ATOM 258 CG LYS A 18 -4.681 0.116 -0.350 1.00 0.00 C ATOM 259 CD LYS A 18 -5.102 -0.750 0.846 1.00 0.00 C ATOM 260 CE LYS A 18 -4.144 -0.674 2.042 1.00 0.00 C ATOM 261 NZ LYS A 18 -3.914 0.711 2.487 1.00 0.00 N ATOM 0 H LYS A 18 -1.114 -0.494 -1.910 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.622 0.192 -2.921 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.195 -1.305 -1.006 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.542 0.030 -0.077 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.718 1.168 -0.066 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.394 -0.019 -1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.096 -0.444 1.171 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.178 -1.788 0.521 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.552 -1.256 2.869 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.191 -1.129 1.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.302 0.708 3.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.454 1.249 1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.824 1.155 2.723 1.00 0.00 H new