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 13 SER OG : rot -68:sc= 0.535 USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0.456 K(o=0.99,f=-0.33) USER MOD Single : A 5 SER OG : rot -32:sc= 0.279 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 11 LYS NZ :NH3+ 155:sc= -0.447 (180deg=-1.45!) USER MOD Single : A 14 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.11) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0122) USER MOD ----------------------------------------------------------------- ATOM 56 N SER A 5 -4.031 2.460 5.783 1.00 0.00 N ATOM 57 CA SER A 5 -4.067 1.005 5.665 1.00 0.00 C ATOM 58 C SER A 5 -3.636 0.673 4.240 1.00 0.00 C ATOM 59 O SER A 5 -2.614 0.029 4.021 1.00 0.00 O ATOM 60 CB SER A 5 -5.460 0.423 5.966 1.00 0.00 C ATOM 61 OG SER A 5 -6.482 1.142 5.303 1.00 0.00 O ATOM 0 HA SER A 5 -3.399 0.557 6.400 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.492 -0.622 5.658 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.639 0.444 7.041 1.00 0.00 H new ATOM 0 HG SER A 5 -6.222 2.084 5.226 1.00 0.00 H new ATOM 67 N THR A 6 -4.428 1.173 3.287 1.00 0.00 N ATOM 68 CA THR A 6 -4.218 1.170 1.849 1.00 0.00 C ATOM 69 C THR A 6 -2.763 1.441 1.450 1.00 0.00 C ATOM 70 O THR A 6 -2.188 0.711 0.645 1.00 0.00 O ATOM 71 CB THR A 6 -5.166 2.231 1.261 1.00 0.00 C ATOM 72 OG1 THR A 6 -5.132 2.177 -0.148 1.00 0.00 O ATOM 73 CG2 THR A 6 -4.861 3.663 1.748 1.00 0.00 C ATOM 0 H THR A 6 -5.307 1.628 3.531 1.00 0.00 H new ATOM 0 HA THR A 6 -4.434 0.178 1.452 1.00 0.00 H new ATOM 0 HB THR A 6 -6.167 1.991 1.621 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.738 2.853 -0.516 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.566 4.359 1.295 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.955 3.706 2.833 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.846 3.937 1.461 1.00 0.00 H new ATOM 81 N CYS A 7 -2.196 2.512 2.009 1.00 0.00 N ATOM 82 CA CYS A 7 -0.928 3.103 1.628 1.00 0.00 C ATOM 83 C CYS A 7 0.122 2.901 2.725 1.00 0.00 C ATOM 84 O CYS A 7 1.295 3.170 2.485 1.00 0.00 O ATOM 85 CB CYS A 7 -1.176 4.578 1.288 1.00 0.00 C ATOM 86 SG CYS A 7 -1.733 4.872 -0.414 1.00 0.00 S ATOM 0 H CYS A 7 -2.639 3.011 2.780 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.519 2.611 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.922 4.976 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.256 5.137 1.458 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.915 6.146 -0.597 1.00 0.00 H new ATOM 91 N VAL A 8 -0.271 2.375 3.896 1.00 0.00 N ATOM 92 CA VAL A 8 0.663 1.800 4.855 1.00 0.00 C ATOM 93 C VAL A 8 1.222 0.516 4.238 1.00 0.00 C ATOM 94 O VAL A 8 2.436 0.357 4.130 1.00 0.00 O ATOM 95 CB VAL A 8 -0.042 1.533 6.197 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.927 0.902 7.206 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.599 2.832 6.792 1.00 0.00 C ATOM 0 H VAL A 8 -1.245 2.340 4.197 1.00 0.00 H new ATOM 0 HA VAL A 8 1.481 2.489 5.066 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.863 0.844 6.001 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.407 0.722 8.147 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.299 -0.043 6.811 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.764 1.578 7.378 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.092 2.616 7.740 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.217 3.535 6.960 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.319 3.270 6.100 1.00 0.00 H new ATOM 107 N LEU A 9 0.320 -0.368 3.790 1.00 0.00 N ATOM 108 CA LEU A 9 0.632 -1.546 2.992 1.00 0.00 C ATOM 109 C LEU A 9 1.393 -1.152 1.724 1.00 0.00 C ATOM 110 O LEU A 9 2.350 -1.829 1.356 1.00 0.00 O ATOM 111 CB LEU A 9 -0.665 -2.287 2.633 1.00 0.00 C ATOM 112 CG LEU A 9 -1.359 -2.933 3.845 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.769 -3.378 3.439 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.583 -4.149 4.370 1.00 0.00 C ATOM 0 H LEU A 9 -0.677 -0.273 3.983 1.00 0.00 H new ATOM 0 HA LEU A 9 1.270 -2.209 3.576 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.354 -1.588 2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.441 -3.060 1.898 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.400 -2.190 4.642 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.266 -3.837 4.294 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.342 -2.512 3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.702 -4.102 2.627 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.108 -4.574 5.225 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.505 -4.899 3.583 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.416 -3.839 4.675 1.00 0.00 H new ATOM 126 N GLY A 10 0.985 -0.050 1.077 1.00 0.00 N ATOM 127 CA GLY A 10 1.676 0.509 -0.074 1.00 0.00 C ATOM 128 C GLY A 10 3.146 0.798 0.234 1.00 0.00 C ATOM 129 O GLY A 10 4.021 0.376 -0.517 1.00 0.00 O ATOM 0 H GLY A 10 0.155 0.477 1.349 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.609 -0.186 -0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.181 1.430 -0.384 1.00 0.00 H new ATOM 133 N LYS A 11 3.417 1.502 1.341 1.00 0.00 N ATOM 134 CA LYS A 11 4.765 1.867 1.762 1.00 0.00 C ATOM 135 C LYS A 11 5.593 0.601 1.998 1.00 0.00 C ATOM 136 O LYS A 11 6.660 0.450 1.408 1.00 0.00 O ATOM 137 CB LYS A 11 4.686 2.768 3.008 1.00 0.00 C ATOM 138 CG LYS A 11 5.866 3.741 3.175 1.00 0.00 C ATOM 139 CD LYS A 11 7.253 3.147 3.464 1.00 0.00 C ATOM 140 CE LYS A 11 7.442 2.598 4.884 1.00 0.00 C ATOM 141 NZ LYS A 11 6.810 1.285 5.087 1.00 0.00 N ATOM 0 H LYS A 11 2.691 1.836 1.975 1.00 0.00 H new ATOM 0 HA LYS A 11 5.268 2.437 0.981 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.762 3.344 2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.627 2.135 3.894 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.940 4.336 2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.621 4.428 3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.443 2.344 2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.005 3.916 3.285 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.508 2.518 5.096 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.027 3.308 5.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.294 0.782 5.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.808 1.416 5.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.881 0.727 4.212 1.00 0.00 H new ATOM 155 N LEU A 12 5.076 -0.323 2.820 1.00 0.00 N ATOM 156 CA LEU A 12 5.713 -1.598 3.135 1.00 0.00 C ATOM 157 C LEU A 12 6.058 -2.393 1.873 1.00 0.00 C ATOM 158 O LEU A 12 7.116 -3.017 1.821 1.00 0.00 O ATOM 159 CB LEU A 12 4.806 -2.422 4.059 1.00 0.00 C ATOM 160 CG LEU A 12 4.651 -1.799 5.457 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.456 -2.435 6.176 1.00 0.00 C ATOM 162 CD2 LEU A 12 5.909 -2.002 6.312 1.00 0.00 C ATOM 0 H LEU A 12 4.181 -0.196 3.293 1.00 0.00 H new ATOM 0 HA LEU A 12 6.651 -1.384 3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.822 -2.521 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.214 -3.428 4.158 1.00 0.00 H new ATOM 0 HG LEU A 12 4.493 -0.729 5.325 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.349 -1.992 7.166 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.548 -2.258 5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.620 -3.508 6.275 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.760 -1.548 7.292 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.100 -3.069 6.431 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.762 -1.534 5.821 1.00 0.00 H new ATOM 174 N SER A 13 5.190 -2.356 0.854 1.00 0.00 N ATOM 175 CA SER A 13 5.445 -3.005 -0.426 1.00 0.00 C ATOM 176 C SER A 13 6.726 -2.465 -1.068 1.00 0.00 C ATOM 177 O SER A 13 7.542 -3.251 -1.542 1.00 0.00 O ATOM 178 CB SER A 13 4.236 -2.856 -1.356 1.00 0.00 C ATOM 179 OG SER A 13 4.400 -3.667 -2.498 1.00 0.00 O ATOM 0 H SER A 13 4.292 -1.874 0.900 1.00 0.00 H new ATOM 0 HA SER A 13 5.596 -4.070 -0.250 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.325 -3.137 -0.828 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.123 -1.814 -1.654 1.00 0.00 H new ATOM 0 HG SER A 13 5.132 -3.315 -3.047 1.00 0.00 H new ATOM 185 N GLN A 14 6.924 -1.139 -1.051 1.00 0.00 N ATOM 186 CA GLN A 14 8.136 -0.513 -1.569 1.00 0.00 C ATOM 187 C GLN A 14 9.379 -0.924 -0.774 1.00 0.00 C ATOM 188 O GLN A 14 10.442 -1.079 -1.370 1.00 0.00 O ATOM 189 CB GLN A 14 8.007 1.018 -1.613 1.00 0.00 C ATOM 190 CG GLN A 14 6.784 1.515 -2.393 1.00 0.00 C ATOM 191 CD GLN A 14 6.639 0.847 -3.758 1.00 0.00 C ATOM 192 OE1 GLN A 14 5.728 0.047 -3.965 1.00 0.00 O ATOM 193 NE2 GLN A 14 7.539 1.171 -4.690 1.00 0.00 N ATOM 0 H GLN A 14 6.245 -0.476 -0.677 1.00 0.00 H new ATOM 0 HA GLN A 14 8.260 -0.874 -2.590 1.00 0.00 H new ATOM 0 HB2 GLN A 14 7.954 1.398 -0.593 1.00 0.00 H new ATOM 0 HB3 GLN A 14 8.907 1.436 -2.063 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.885 1.329 -1.806 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.859 2.594 -2.528 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.278 1.840 -4.474 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.487 0.750 -5.617 1.00 0.00 H new ATOM 202 N GLU A 15 9.262 -1.114 0.549 1.00 0.00 N ATOM 203 CA GLU A 15 10.377 -1.575 1.372 1.00 0.00 C ATOM 204 C GLU A 15 10.795 -2.990 0.967 1.00 0.00 C ATOM 205 O GLU A 15 11.985 -3.255 0.809 1.00 0.00 O ATOM 206 CB GLU A 15 10.036 -1.522 2.869 1.00 0.00 C ATOM 207 CG GLU A 15 9.573 -0.142 3.352 1.00 0.00 C ATOM 208 CD GLU A 15 10.553 0.969 2.986 1.00 0.00 C ATOM 209 OE1 GLU A 15 11.595 1.059 3.670 1.00 0.00 O ATOM 210 OE2 GLU A 15 10.244 1.707 2.025 1.00 0.00 O ATOM 0 H GLU A 15 8.399 -0.953 1.069 1.00 0.00 H new ATOM 0 HA GLU A 15 11.215 -0.899 1.200 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.254 -2.251 3.079 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.913 -1.821 3.442 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.598 0.082 2.919 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.443 -0.165 4.434 1.00 0.00 H new ATOM 217 N LEU A 16 9.817 -3.887 0.779 1.00 0.00 N ATOM 218 CA LEU A 16 10.052 -5.251 0.323 1.00 0.00 C ATOM 219 C LEU A 16 10.727 -5.259 -1.051 1.00 0.00 C ATOM 220 O LEU A 16 11.663 -6.027 -1.259 1.00 0.00 O ATOM 221 CB LEU A 16 8.737 -6.043 0.297 1.00 0.00 C ATOM 222 CG LEU A 16 8.143 -6.294 1.696 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.706 -6.806 1.552 1.00 0.00 C ATOM 224 CD2 LEU A 16 8.959 -7.321 2.491 1.00 0.00 C ATOM 0 H LEU A 16 8.832 -3.677 0.943 1.00 0.00 H new ATOM 0 HA LEU A 16 10.727 -5.737 1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.008 -5.502 -0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.909 -7.001 -0.193 1.00 0.00 H new ATOM 0 HG LEU A 16 8.166 -5.349 2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.283 -6.985 2.540 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.105 -6.062 1.029 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.706 -7.736 0.984 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.504 -7.467 3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.974 -8.269 1.953 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.979 -6.958 2.615 1.00 0.00 H new ATOM 236 N HIS A 17 10.282 -4.396 -1.975 1.00 0.00 N ATOM 237 CA HIS A 17 10.885 -4.266 -3.297 1.00 0.00 C ATOM 238 C HIS A 17 12.341 -3.803 -3.192 1.00 0.00 C ATOM 239 O HIS A 17 13.206 -4.346 -3.876 1.00 0.00 O ATOM 240 CB HIS A 17 10.082 -3.285 -4.163 1.00 0.00 C ATOM 241 CG HIS A 17 8.630 -3.642 -4.358 1.00 0.00 C ATOM 242 ND1 HIS A 17 8.126 -4.919 -4.153 1.00 0.00 N ATOM 243 CD2 HIS A 17 7.548 -2.886 -4.739 1.00 0.00 C ATOM 244 CE1 HIS A 17 6.806 -4.872 -4.398 1.00 0.00 C ATOM 245 NE2 HIS A 17 6.390 -3.657 -4.760 1.00 0.00 N ATOM 0 H HIS A 17 9.492 -3.770 -1.821 1.00 0.00 H new ATOM 0 HA HIS A 17 10.868 -5.248 -3.770 1.00 0.00 H new ATOM 0 HB2 HIS A 17 10.139 -2.295 -3.710 1.00 0.00 H new ATOM 0 HB3 HIS A 17 10.557 -3.216 -5.141 1.00 0.00 H new ATOM 0 HD2 HIS A 17 7.591 -1.836 -4.988 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.151 -5.727 -4.311 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.443 -3.362 -4.997 1.00 0.00 H new ATOM 253 N LYS A 18 12.599 -2.800 -2.341 1.00 0.00 N ATOM 254 CA LYS A 18 13.902 -2.172 -2.172 1.00 0.00 C ATOM 255 C LYS A 18 14.951 -3.189 -1.718 1.00 0.00 C ATOM 256 O LYS A 18 16.004 -3.297 -2.343 1.00 0.00 O ATOM 257 CB LYS A 18 13.776 -1.001 -1.184 1.00 0.00 C ATOM 258 CG LYS A 18 15.090 -0.244 -0.936 1.00 0.00 C ATOM 259 CD LYS A 18 15.721 0.367 -2.196 1.00 0.00 C ATOM 260 CE LYS A 18 14.798 1.322 -2.963 1.00 0.00 C ATOM 261 NZ LYS A 18 14.323 2.431 -2.119 1.00 0.00 N ATOM 0 H LYS A 18 11.882 -2.397 -1.738 1.00 0.00 H new ATOM 0 HA LYS A 18 14.241 -1.782 -3.132 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.031 -0.300 -1.561 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.403 -1.381 -0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.905 0.552 -0.215 1.00 0.00 H new ATOM 0 HG3 LYS A 18 15.807 -0.927 -0.480 1.00 0.00 H new ATOM 0 HD2 LYS A 18 16.625 0.905 -1.911 1.00 0.00 H new ATOM 0 HD3 LYS A 18 16.026 -0.439 -2.863 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.330 1.725 -3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.942 0.767 -3.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.758 3.088 -2.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.736 2.054 -1.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.139 2.936 -1.718 1.00 0.00 H new ATOM 275 N LEU A 19 14.668 -3.931 -0.639 1.00 0.00 N ATOM 276 CA LEU A 19 15.588 -4.931 -0.106 1.00 0.00 C ATOM 277 C LEU A 19 15.706 -6.153 -1.023 1.00 0.00 C ATOM 278 O LEU A 19 16.768 -6.771 -1.067 1.00 0.00 O ATOM 279 CB LEU A 19 15.229 -5.283 1.347 1.00 0.00 C ATOM 280 CG LEU A 19 13.871 -5.981 1.549 1.00 0.00 C ATOM 281 CD1 LEU A 19 13.987 -7.511 1.495 1.00 0.00 C ATOM 282 CD2 LEU A 19 13.294 -5.593 2.916 1.00 0.00 C ATOM 0 H LEU A 19 13.796 -3.851 -0.116 1.00 0.00 H new ATOM 0 HA LEU A 19 16.588 -4.497 -0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.011 -5.927 1.749 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.237 -4.366 1.936 1.00 0.00 H new ATOM 0 HG LEU A 19 13.220 -5.656 0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.003 -7.956 1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.379 -7.812 0.524 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.661 -7.853 2.280 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.333 -6.087 3.059 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.982 -5.903 3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.157 -4.513 2.960 1.00 0.00 H new