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 Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= -0.112 (180deg=-0.265) 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=-0.1) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0172) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 7 7.915 -11.829 3.598 1.00 0.00 N ATOM 82 CA CYS A 7 6.769 -11.297 4.321 1.00 0.00 C ATOM 83 C CYS A 7 6.820 -9.768 4.350 1.00 0.00 C ATOM 84 O CYS A 7 5.868 -9.117 3.930 1.00 0.00 O ATOM 85 CB CYS A 7 6.781 -11.852 5.751 1.00 0.00 C ATOM 86 SG CYS A 7 5.679 -11.006 6.923 1.00 0.00 S ATOM 0 HA CYS A 7 5.851 -11.599 3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.506 -12.906 5.716 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.800 -11.801 6.134 1.00 0.00 H new ATOM 0 HG CYS A 7 5.777 -11.566 8.092 1.00 0.00 H new ATOM 91 N VAL A 8 7.923 -9.207 4.866 1.00 0.00 N ATOM 92 CA VAL A 8 8.086 -7.775 5.080 1.00 0.00 C ATOM 93 C VAL A 8 7.982 -7.020 3.753 1.00 0.00 C ATOM 94 O VAL A 8 7.198 -6.080 3.648 1.00 0.00 O ATOM 95 CB VAL A 8 9.412 -7.500 5.813 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.665 -5.994 5.965 1.00 0.00 C ATOM 97 CG2 VAL A 8 9.394 -8.136 7.210 1.00 0.00 C ATOM 0 H VAL A 8 8.737 -9.752 5.149 1.00 0.00 H new ATOM 0 HA VAL A 8 7.281 -7.408 5.716 1.00 0.00 H new ATOM 0 HB VAL A 8 10.210 -7.938 5.212 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.609 -5.834 6.486 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.712 -5.532 4.979 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.854 -5.545 6.538 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.338 -7.932 7.715 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.574 -7.715 7.791 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.257 -9.213 7.118 1.00 0.00 H new ATOM 107 N LEU A 9 8.746 -7.445 2.740 1.00 0.00 N ATOM 108 CA LEU A 9 8.699 -6.880 1.396 1.00 0.00 C ATOM 109 C LEU A 9 7.283 -6.952 0.815 1.00 0.00 C ATOM 110 O LEU A 9 6.832 -5.997 0.186 1.00 0.00 O ATOM 111 CB LEU A 9 9.695 -7.615 0.488 1.00 0.00 C ATOM 112 CG LEU A 9 11.166 -7.362 0.865 1.00 0.00 C ATOM 113 CD1 LEU A 9 12.055 -8.384 0.150 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.618 -5.947 0.480 1.00 0.00 C ATOM 0 H LEU A 9 9.422 -8.202 2.837 1.00 0.00 H new ATOM 0 HA LEU A 9 8.979 -5.828 1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.495 -8.686 0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.533 -7.303 -0.544 1.00 0.00 H new ATOM 0 HG LEU A 9 11.257 -7.464 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.098 -8.208 0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.769 -9.391 0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.932 -8.282 -0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.662 -5.809 0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.513 -5.812 -0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.001 -5.214 1.000 1.00 0.00 H new ATOM 126 N GLY A 10 6.581 -8.069 1.045 1.00 0.00 N ATOM 127 CA GLY A 10 5.207 -8.275 0.617 1.00 0.00 C ATOM 128 C GLY A 10 4.257 -7.247 1.232 1.00 0.00 C ATOM 129 O GLY A 10 3.436 -6.673 0.522 1.00 0.00 O ATOM 0 H GLY A 10 6.969 -8.868 1.546 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.153 -8.215 -0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.886 -9.278 0.897 1.00 0.00 H new ATOM 133 N LYS A 11 4.371 -7.016 2.547 1.00 0.00 N ATOM 134 CA LYS A 11 3.532 -6.083 3.289 1.00 0.00 C ATOM 135 C LYS A 11 3.785 -4.637 2.851 1.00 0.00 C ATOM 136 O LYS A 11 2.834 -3.871 2.712 1.00 0.00 O ATOM 137 CB LYS A 11 3.773 -6.245 4.798 1.00 0.00 C ATOM 138 CG LYS A 11 3.229 -7.574 5.350 1.00 0.00 C ATOM 139 CD LYS A 11 1.703 -7.598 5.538 1.00 0.00 C ATOM 140 CE LYS A 11 1.253 -7.176 6.944 1.00 0.00 C ATOM 141 NZ LYS A 11 1.578 -5.773 7.249 1.00 0.00 N ATOM 0 H LYS A 11 5.064 -7.485 3.130 1.00 0.00 H new ATOM 0 HA LYS A 11 2.489 -6.314 3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.843 -6.184 4.999 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.302 -5.417 5.327 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.514 -8.380 4.673 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.706 -7.779 6.309 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.244 -6.936 4.804 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.335 -8.604 5.334 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.177 -7.323 7.036 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.727 -7.823 7.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.094 -5.487 8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.606 -5.674 7.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.264 -5.166 6.465 1.00 0.00 H new ATOM 155 N LEU A 12 5.052 -4.264 2.630 1.00 0.00 N ATOM 156 CA LEU A 12 5.429 -2.936 2.158 1.00 0.00 C ATOM 157 C LEU A 12 4.885 -2.687 0.751 1.00 0.00 C ATOM 158 O LEU A 12 4.345 -1.616 0.485 1.00 0.00 O ATOM 159 CB LEU A 12 6.956 -2.781 2.179 1.00 0.00 C ATOM 160 CG LEU A 12 7.545 -2.767 3.600 1.00 0.00 C ATOM 161 CD1 LEU A 12 9.066 -2.937 3.519 1.00 0.00 C ATOM 162 CD2 LEU A 12 7.225 -1.464 4.343 1.00 0.00 C ATOM 0 H LEU A 12 5.848 -4.885 2.777 1.00 0.00 H new ATOM 0 HA LEU A 12 4.992 -2.194 2.827 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.405 -3.598 1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.228 -1.856 1.671 1.00 0.00 H new ATOM 0 HG LEU A 12 7.093 -3.589 4.155 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.487 -2.928 4.524 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.301 -3.886 3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.493 -2.119 2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.660 -1.498 5.342 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.643 -0.620 3.794 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.144 -1.346 4.422 1.00 0.00 H new ATOM 174 N SER A 13 5.020 -3.676 -0.142 1.00 0.00 N ATOM 175 CA SER A 13 4.512 -3.611 -1.507 1.00 0.00 C ATOM 176 C SER A 13 2.985 -3.476 -1.518 1.00 0.00 C ATOM 177 O SER A 13 2.445 -2.657 -2.260 1.00 0.00 O ATOM 178 CB SER A 13 4.965 -4.854 -2.280 1.00 0.00 C ATOM 179 OG SER A 13 4.518 -4.785 -3.617 1.00 0.00 O ATOM 0 H SER A 13 5.493 -4.554 0.072 1.00 0.00 H new ATOM 0 HA SER A 13 4.918 -2.726 -1.997 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.052 -4.930 -2.256 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.571 -5.752 -1.803 1.00 0.00 H new ATOM 0 HG SER A 13 4.814 -5.583 -4.103 1.00 0.00 H new ATOM 185 N GLN A 14 2.300 -4.274 -0.688 1.00 0.00 N ATOM 186 CA GLN A 14 0.853 -4.252 -0.532 1.00 0.00 C ATOM 187 C GLN A 14 0.386 -2.871 -0.070 1.00 0.00 C ATOM 188 O GLN A 14 -0.533 -2.311 -0.660 1.00 0.00 O ATOM 189 CB GLN A 14 0.435 -5.350 0.455 1.00 0.00 C ATOM 190 CG GLN A 14 -1.085 -5.419 0.641 1.00 0.00 C ATOM 191 CD GLN A 14 -1.466 -6.523 1.624 1.00 0.00 C ATOM 192 OE1 GLN A 14 -1.835 -6.244 2.763 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.377 -7.782 1.185 1.00 0.00 N ATOM 0 H GLN A 14 2.755 -4.968 -0.095 1.00 0.00 H new ATOM 0 HA GLN A 14 0.376 -4.449 -1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.799 -6.314 0.098 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.909 -5.168 1.420 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.454 -4.460 1.004 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.565 -5.602 -0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.066 -7.969 0.232 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.620 -8.556 1.803 1.00 0.00 H new ATOM 202 N GLU A 15 1.025 -2.328 0.973 1.00 0.00 N ATOM 203 CA GLU A 15 0.729 -1.013 1.525 1.00 0.00 C ATOM 204 C GLU A 15 0.925 0.082 0.476 1.00 0.00 C ATOM 205 O GLU A 15 0.073 0.956 0.337 1.00 0.00 O ATOM 206 CB GLU A 15 1.611 -0.773 2.757 1.00 0.00 C ATOM 207 CG GLU A 15 1.374 0.615 3.362 1.00 0.00 C ATOM 208 CD GLU A 15 2.138 0.780 4.672 1.00 0.00 C ATOM 209 OE1 GLU A 15 3.377 0.925 4.593 1.00 0.00 O ATOM 210 OE2 GLU A 15 1.471 0.754 5.730 1.00 0.00 O ATOM 0 H GLU A 15 1.780 -2.807 1.464 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.318 -0.978 1.827 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.405 -1.537 3.507 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.660 -0.875 2.479 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.689 1.382 2.655 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.308 0.762 3.538 1.00 0.00 H new ATOM 217 N LEU A 16 2.047 0.038 -0.253 1.00 0.00 N ATOM 218 CA LEU A 16 2.398 1.024 -1.261 1.00 0.00 C ATOM 219 C LEU A 16 1.342 1.062 -2.368 1.00 0.00 C ATOM 220 O LEU A 16 0.886 2.139 -2.742 1.00 0.00 O ATOM 221 CB LEU A 16 3.798 0.700 -1.805 1.00 0.00 C ATOM 222 CG LEU A 16 4.273 1.641 -2.923 1.00 0.00 C ATOM 223 CD1 LEU A 16 4.356 3.097 -2.452 1.00 0.00 C ATOM 224 CD2 LEU A 16 5.652 1.186 -3.410 1.00 0.00 C ATOM 0 H LEU A 16 2.743 -0.700 -0.151 1.00 0.00 H new ATOM 0 HA LEU A 16 2.422 2.020 -0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.513 0.740 -0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.802 -0.323 -2.181 1.00 0.00 H new ATOM 0 HG LEU A 16 3.544 1.595 -3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.696 3.727 -3.274 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.371 3.430 -2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.060 3.172 -1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.995 1.850 -4.204 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.359 1.216 -2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.585 0.168 -3.793 1.00 0.00 H new ATOM 236 N HIS A 17 0.944 -0.111 -2.875 1.00 0.00 N ATOM 237 CA HIS A 17 -0.081 -0.243 -3.901 1.00 0.00 C ATOM 238 C HIS A 17 -1.449 0.225 -3.393 1.00 0.00 C ATOM 239 O HIS A 17 -2.155 0.940 -4.101 1.00 0.00 O ATOM 240 CB HIS A 17 -0.136 -1.704 -4.362 1.00 0.00 C ATOM 241 CG HIS A 17 -1.197 -1.956 -5.402 1.00 0.00 C ATOM 242 ND1 HIS A 17 -2.471 -2.394 -5.073 1.00 0.00 N ATOM 243 CD2 HIS A 17 -1.205 -1.806 -6.768 1.00 0.00 C ATOM 244 CE1 HIS A 17 -3.167 -2.487 -6.218 1.00 0.00 C ATOM 245 NE2 HIS A 17 -2.450 -2.143 -7.290 1.00 0.00 N ATOM 0 H HIS A 17 1.335 -1.004 -2.575 1.00 0.00 H new ATOM 0 HA HIS A 17 0.177 0.396 -4.745 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.836 -1.988 -4.766 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.322 -2.344 -3.500 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.362 -1.473 -7.355 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.198 -2.806 -6.266 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.746 -2.130 -8.266 1.00 0.00 H new ATOM 253 N LYS A 18 -1.823 -0.198 -2.179 1.00 0.00 N ATOM 254 CA LYS A 18 -3.114 0.080 -1.568 1.00 0.00 C ATOM 255 C LYS A 18 -3.315 1.584 -1.372 1.00 0.00 C ATOM 256 O LYS A 18 -4.296 2.140 -1.863 1.00 0.00 O ATOM 257 CB LYS A 18 -3.214 -0.689 -0.244 1.00 0.00 C ATOM 258 CG LYS A 18 -4.528 -0.413 0.497 1.00 0.00 C ATOM 259 CD LYS A 18 -4.734 -1.371 1.680 1.00 0.00 C ATOM 260 CE LYS A 18 -3.582 -1.373 2.693 1.00 0.00 C ATOM 261 NZ LYS A 18 -3.296 -0.025 3.214 1.00 0.00 N ATOM 0 H LYS A 18 -1.213 -0.759 -1.584 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.913 -0.256 -2.229 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.129 -1.758 -0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.375 -0.415 0.396 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.531 0.615 0.858 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.363 -0.509 -0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.656 -1.102 2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.867 -2.382 1.296 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.831 -2.036 3.522 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.686 -1.776 2.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.558 -0.084 3.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.968 0.585 2.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.161 0.378 3.628 1.00 0.00 H new