USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 124 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+ -163:sc= 0.0375 (180deg=-0.588) USER MOD Set 1.2: A 14 GLN : amide:sc= 0.332 K(o=0.37,f=-0.9) USER MOD Single : A 5 SER OG : rot 29:sc= 0.0674 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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) USER MOD Single : A 18 LYS NZ :NH3+ 178:sc= -0.0293 (180deg=-0.0319) USER MOD ----------------------------------------------------------------- ATOM 56 N SER A 5 -4.471 2.450 4.736 1.00 0.00 N ATOM 57 CA SER A 5 -4.536 1.021 5.016 1.00 0.00 C ATOM 58 C SER A 5 -3.893 0.253 3.861 1.00 0.00 C ATOM 59 O SER A 5 -2.789 -0.265 4.014 1.00 0.00 O ATOM 60 CB SER A 5 -5.984 0.579 5.268 1.00 0.00 C ATOM 61 OG SER A 5 -6.542 1.299 6.346 1.00 0.00 O ATOM 0 HA SER A 5 -3.980 0.800 5.927 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.580 0.738 4.370 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.012 -0.489 5.484 1.00 0.00 H new ATOM 0 HG SER A 5 -6.121 2.182 6.402 1.00 0.00 H new ATOM 67 N THR A 6 -4.564 0.196 2.701 1.00 0.00 N ATOM 68 CA THR A 6 -4.027 -0.439 1.502 1.00 0.00 C ATOM 69 C THR A 6 -2.784 0.304 1.004 1.00 0.00 C ATOM 70 O THR A 6 -1.855 -0.320 0.496 1.00 0.00 O ATOM 71 CB THR A 6 -5.110 -0.545 0.415 1.00 0.00 C ATOM 72 OG1 THR A 6 -4.656 -1.400 -0.614 1.00 0.00 O ATOM 73 CG2 THR A 6 -5.497 0.804 -0.203 1.00 0.00 C ATOM 0 H THR A 6 -5.496 0.592 2.574 1.00 0.00 H new ATOM 0 HA THR A 6 -3.717 -1.453 1.752 1.00 0.00 H new ATOM 0 HB THR A 6 -6.000 -0.940 0.904 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.344 -1.471 -1.308 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.265 0.650 -0.961 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.882 1.464 0.575 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.620 1.259 -0.663 1.00 0.00 H new ATOM 81 N CYS A 7 -2.773 1.633 1.164 1.00 0.00 N ATOM 82 CA CYS A 7 -1.673 2.503 0.786 1.00 0.00 C ATOM 83 C CYS A 7 -0.442 2.225 1.653 1.00 0.00 C ATOM 84 O CYS A 7 0.670 2.154 1.134 1.00 0.00 O ATOM 85 CB CYS A 7 -2.130 3.957 0.927 1.00 0.00 C ATOM 86 SG CYS A 7 -1.009 5.181 0.199 1.00 0.00 S ATOM 0 H CYS A 7 -3.558 2.140 1.574 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.389 2.312 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.110 4.061 0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.254 4.183 1.986 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.495 6.374 0.375 1.00 0.00 H new ATOM 91 N VAL A 8 -0.651 2.059 2.967 1.00 0.00 N ATOM 92 CA VAL A 8 0.400 1.760 3.931 1.00 0.00 C ATOM 93 C VAL A 8 1.010 0.392 3.625 1.00 0.00 C ATOM 94 O VAL A 8 2.227 0.283 3.498 1.00 0.00 O ATOM 95 CB VAL A 8 -0.161 1.835 5.363 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.902 1.443 6.398 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.647 3.256 5.674 1.00 0.00 C ATOM 0 H VAL A 8 -1.576 2.132 3.391 1.00 0.00 H new ATOM 0 HA VAL A 8 1.195 2.502 3.852 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.994 1.135 5.422 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.476 1.506 7.399 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.235 0.423 6.209 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.751 2.122 6.322 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.040 3.292 6.690 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.186 3.953 5.583 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.432 3.534 4.971 1.00 0.00 H new ATOM 107 N LEU A 9 0.168 -0.640 3.486 1.00 0.00 N ATOM 108 CA LEU A 9 0.590 -1.986 3.115 1.00 0.00 C ATOM 109 C LEU A 9 1.346 -1.978 1.783 1.00 0.00 C ATOM 110 O LEU A 9 2.343 -2.684 1.643 1.00 0.00 O ATOM 111 CB LEU A 9 -0.630 -2.914 3.043 1.00 0.00 C ATOM 112 CG LEU A 9 -1.272 -3.184 4.416 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.654 -3.817 4.213 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.414 -4.123 5.274 1.00 0.00 C ATOM 0 H LEU A 9 -0.838 -0.557 3.631 1.00 0.00 H new ATOM 0 HA LEU A 9 1.272 -2.359 3.879 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.375 -2.472 2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.331 -3.862 2.597 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.356 -2.231 4.938 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.112 -4.010 5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.286 -3.136 3.642 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.548 -4.756 3.669 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.903 -4.287 6.234 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.294 -5.077 4.760 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.565 -3.673 5.438 1.00 0.00 H new ATOM 126 N GLY A 10 0.889 -1.165 0.821 1.00 0.00 N ATOM 127 CA GLY A 10 1.540 -0.976 -0.465 1.00 0.00 C ATOM 128 C GLY A 10 2.953 -0.414 -0.306 1.00 0.00 C ATOM 129 O GLY A 10 3.883 -0.909 -0.938 1.00 0.00 O ATOM 0 H GLY A 10 0.038 -0.613 0.926 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.584 -1.928 -0.994 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.946 -0.298 -1.078 1.00 0.00 H new ATOM 133 N LYS A 11 3.112 0.615 0.536 1.00 0.00 N ATOM 134 CA LYS A 11 4.387 1.273 0.786 1.00 0.00 C ATOM 135 C LYS A 11 5.373 0.327 1.478 1.00 0.00 C ATOM 136 O LYS A 11 6.545 0.302 1.110 1.00 0.00 O ATOM 137 CB LYS A 11 4.145 2.556 1.599 1.00 0.00 C ATOM 138 CG LYS A 11 5.394 3.432 1.793 1.00 0.00 C ATOM 139 CD LYS A 11 5.596 4.534 0.740 1.00 0.00 C ATOM 140 CE LYS A 11 5.877 4.033 -0.681 1.00 0.00 C ATOM 141 NZ LYS A 11 4.640 3.823 -1.453 1.00 0.00 N ATOM 0 H LYS A 11 2.340 1.016 1.069 1.00 0.00 H new ATOM 0 HA LYS A 11 4.844 1.549 -0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.376 3.147 1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.753 2.282 2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.341 3.898 2.777 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.273 2.787 1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.705 5.161 0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.424 5.168 1.055 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.509 4.754 -1.200 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.435 3.098 -0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.844 3.226 -2.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.932 3.353 -0.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.270 4.741 -1.772 1.00 0.00 H new ATOM 155 N LEU A 12 4.907 -0.458 2.458 1.00 0.00 N ATOM 156 CA LEU A 12 5.723 -1.452 3.145 1.00 0.00 C ATOM 157 C LEU A 12 6.185 -2.535 2.168 1.00 0.00 C ATOM 158 O LEU A 12 7.366 -2.877 2.148 1.00 0.00 O ATOM 159 CB LEU A 12 4.933 -2.072 4.307 1.00 0.00 C ATOM 160 CG LEU A 12 4.633 -1.074 5.438 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.593 -1.679 6.388 1.00 0.00 C ATOM 162 CD2 LEU A 12 5.892 -0.715 6.238 1.00 0.00 C ATOM 0 H LEU A 12 3.945 -0.416 2.795 1.00 0.00 H new ATOM 0 HA LEU A 12 6.607 -0.960 3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.993 -2.472 3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.496 -2.912 4.713 1.00 0.00 H new ATOM 0 HG LEU A 12 4.253 -0.161 4.980 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.379 -0.973 7.190 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.677 -1.891 5.837 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.983 -2.604 6.813 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.633 -0.008 7.026 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.310 -1.618 6.684 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.629 -0.264 5.574 1.00 0.00 H new ATOM 174 N SER A 13 5.259 -3.051 1.350 1.00 0.00 N ATOM 175 CA SER A 13 5.535 -4.045 0.318 1.00 0.00 C ATOM 176 C SER A 13 6.566 -3.531 -0.692 1.00 0.00 C ATOM 177 O SER A 13 7.437 -4.286 -1.123 1.00 0.00 O ATOM 178 CB SER A 13 4.228 -4.442 -0.376 1.00 0.00 C ATOM 179 OG SER A 13 4.471 -5.449 -1.334 1.00 0.00 O ATOM 0 H SER A 13 4.277 -2.780 1.392 1.00 0.00 H new ATOM 0 HA SER A 13 5.965 -4.928 0.790 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.509 -4.798 0.362 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.785 -3.571 -0.858 1.00 0.00 H new ATOM 0 HG SER A 13 3.629 -5.696 -1.770 1.00 0.00 H new ATOM 185 N GLN A 14 6.475 -2.247 -1.058 1.00 0.00 N ATOM 186 CA GLN A 14 7.420 -1.599 -1.953 1.00 0.00 C ATOM 187 C GLN A 14 8.793 -1.479 -1.284 1.00 0.00 C ATOM 188 O GLN A 14 9.806 -1.757 -1.919 1.00 0.00 O ATOM 189 CB GLN A 14 6.871 -0.227 -2.369 1.00 0.00 C ATOM 190 CG GLN A 14 7.664 0.370 -3.537 1.00 0.00 C ATOM 191 CD GLN A 14 7.234 1.804 -3.848 1.00 0.00 C ATOM 192 OE1 GLN A 14 6.106 2.200 -3.563 1.00 0.00 O ATOM 193 NE2 GLN A 14 8.143 2.589 -4.434 1.00 0.00 N ATOM 0 H GLN A 14 5.732 -1.628 -0.733 1.00 0.00 H new ATOM 0 HA GLN A 14 7.548 -2.204 -2.851 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.823 -0.325 -2.653 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.908 0.453 -1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.728 0.354 -3.299 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.526 -0.250 -4.423 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.069 2.221 -4.654 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.911 3.556 -4.661 1.00 0.00 H new ATOM 202 N GLU A 15 8.831 -1.064 -0.011 1.00 0.00 N ATOM 203 CA GLU A 15 10.062 -0.814 0.725 1.00 0.00 C ATOM 204 C GLU A 15 10.884 -2.091 0.895 1.00 0.00 C ATOM 205 O GLU A 15 12.073 -2.095 0.579 1.00 0.00 O ATOM 206 CB GLU A 15 9.736 -0.152 2.072 1.00 0.00 C ATOM 207 CG GLU A 15 10.995 0.201 2.876 1.00 0.00 C ATOM 208 CD GLU A 15 11.944 1.106 2.093 1.00 0.00 C ATOM 209 OE1 GLU A 15 11.552 2.268 1.849 1.00 0.00 O ATOM 210 OE2 GLU A 15 13.041 0.618 1.742 1.00 0.00 O ATOM 0 H GLU A 15 7.989 -0.892 0.539 1.00 0.00 H new ATOM 0 HA GLU A 15 10.682 -0.127 0.149 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.156 0.754 1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.110 -0.823 2.660 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.705 0.696 3.803 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.516 -0.715 3.154 1.00 0.00 H new ATOM 217 N LEU A 16 10.255 -3.172 1.375 1.00 0.00 N ATOM 218 CA LEU A 16 10.925 -4.456 1.534 1.00 0.00 C ATOM 219 C LEU A 16 11.409 -5.010 0.190 1.00 0.00 C ATOM 220 O LEU A 16 12.422 -5.704 0.158 1.00 0.00 O ATOM 221 CB LEU A 16 10.071 -5.441 2.349 1.00 0.00 C ATOM 222 CG LEU A 16 8.765 -5.912 1.687 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.962 -7.153 0.804 1.00 0.00 C ATOM 224 CD2 LEU A 16 7.745 -6.263 2.778 1.00 0.00 C ATOM 0 H LEU A 16 9.276 -3.175 1.660 1.00 0.00 H new ATOM 0 HA LEU A 16 11.829 -4.300 2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.678 -6.318 2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.823 -4.973 3.302 1.00 0.00 H new ATOM 0 HG LEU A 16 8.416 -5.096 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.008 -7.441 0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.675 -6.926 0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.343 -7.974 1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.817 -6.598 2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.144 -7.059 3.407 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.548 -5.382 3.389 1.00 0.00 H new ATOM 236 N HIS A 17 10.725 -4.678 -0.916 1.00 0.00 N ATOM 237 CA HIS A 17 11.156 -5.067 -2.250 1.00 0.00 C ATOM 238 C HIS A 17 12.381 -4.262 -2.700 1.00 0.00 C ATOM 239 O HIS A 17 13.295 -4.843 -3.280 1.00 0.00 O ATOM 240 CB HIS A 17 10.007 -4.938 -3.255 1.00 0.00 C ATOM 241 CG HIS A 17 10.438 -5.300 -4.653 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.902 -6.564 -4.984 1.00 0.00 N ATOM 243 CD2 HIS A 17 10.569 -4.554 -5.799 1.00 0.00 C ATOM 244 CE1 HIS A 17 11.277 -6.526 -6.273 1.00 0.00 C ATOM 245 NE2 HIS A 17 11.098 -5.326 -6.830 1.00 0.00 N ATOM 0 H HIS A 17 9.862 -4.134 -0.902 1.00 0.00 H new ATOM 0 HA HIS A 17 11.452 -6.115 -2.211 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.184 -5.585 -2.950 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.629 -3.916 -3.245 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.299 -3.512 -5.888 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.681 -7.376 -6.803 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.301 -5.041 -7.788 1.00 0.00 H new ATOM 253 N LYS A 18 12.404 -2.943 -2.452 1.00 0.00 N ATOM 254 CA LYS A 18 13.512 -2.076 -2.843 1.00 0.00 C ATOM 255 C LYS A 18 14.827 -2.556 -2.228 1.00 0.00 C ATOM 256 O LYS A 18 15.806 -2.724 -2.949 1.00 0.00 O ATOM 257 CB LYS A 18 13.245 -0.611 -2.461 1.00 0.00 C ATOM 258 CG LYS A 18 12.281 0.085 -3.432 1.00 0.00 C ATOM 259 CD LYS A 18 12.281 1.612 -3.259 1.00 0.00 C ATOM 260 CE LYS A 18 11.787 2.097 -1.890 1.00 0.00 C ATOM 261 NZ LYS A 18 10.362 1.798 -1.680 1.00 0.00 N ATOM 0 H LYS A 18 11.649 -2.452 -1.973 1.00 0.00 H new ATOM 0 HA LYS A 18 13.598 -2.129 -3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.831 -0.572 -1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.189 -0.067 -2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.559 -0.162 -4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.272 -0.296 -3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.293 1.983 -3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.654 2.053 -4.034 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.376 1.625 -1.104 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.948 3.172 -1.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.078 2.112 -0.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.794 2.297 -2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.206 0.774 -1.767 1.00 0.00 H new ATOM 275 N LEU A 19 14.857 -2.786 -0.909 1.00 0.00 N ATOM 276 CA LEU A 19 16.057 -3.256 -0.226 1.00 0.00 C ATOM 277 C LEU A 19 16.424 -4.694 -0.616 1.00 0.00 C ATOM 278 O LEU A 19 17.606 -5.034 -0.623 1.00 0.00 O ATOM 279 CB LEU A 19 15.942 -3.035 1.291 1.00 0.00 C ATOM 280 CG LEU A 19 14.820 -3.820 1.993 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.297 -5.187 2.504 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.303 -3.010 3.188 1.00 0.00 C ATOM 0 H LEU A 19 14.054 -2.651 -0.294 1.00 0.00 H new ATOM 0 HA LEU A 19 16.900 -2.653 -0.564 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.892 -3.303 1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.787 -1.972 1.475 1.00 0.00 H new ATOM 0 HG LEU A 19 14.032 -3.986 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.469 -5.702 2.991 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.653 -5.785 1.665 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.108 -5.046 3.219 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.508 -3.564 3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.119 -2.835 3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.914 -2.054 2.838 1.00 0.00 H new