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 14 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Set 1.2: A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0479) USER MOD Single : A 5 SER OG : rot 180:sc= 0 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+ -174:sc= 0.19 (180deg=0.129) 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 ----------------------------------------------------------------- ATOM 56 N SER A 5 -4.795 1.849 5.190 1.00 0.00 N ATOM 57 CA SER A 5 -4.870 0.406 5.355 1.00 0.00 C ATOM 58 C SER A 5 -4.209 -0.265 4.153 1.00 0.00 C ATOM 59 O SER A 5 -3.174 -0.909 4.305 1.00 0.00 O ATOM 60 CB SER A 5 -6.336 -0.007 5.522 1.00 0.00 C ATOM 61 OG SER A 5 -6.445 -1.412 5.604 1.00 0.00 O ATOM 0 HA SER A 5 -4.336 0.086 6.250 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.749 0.449 6.422 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.922 0.361 4.680 1.00 0.00 H new ATOM 0 HG SER A 5 -7.387 -1.661 5.712 1.00 0.00 H new ATOM 67 N THR A 6 -4.797 -0.099 2.962 1.00 0.00 N ATOM 68 CA THR A 6 -4.233 -0.603 1.717 1.00 0.00 C ATOM 69 C THR A 6 -3.059 0.277 1.277 1.00 0.00 C ATOM 70 O THR A 6 -2.076 -0.243 0.754 1.00 0.00 O ATOM 71 CB THR A 6 -5.330 -0.693 0.650 1.00 0.00 C ATOM 72 OG1 THR A 6 -6.369 -1.528 1.118 1.00 0.00 O ATOM 73 CG2 THR A 6 -4.809 -1.250 -0.679 1.00 0.00 C ATOM 0 H THR A 6 -5.683 0.393 2.841 1.00 0.00 H new ATOM 0 HA THR A 6 -3.840 -1.609 1.867 1.00 0.00 H new ATOM 0 HB THR A 6 -5.692 0.319 0.469 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.073 -1.586 0.439 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.625 -1.293 -1.400 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.021 -0.601 -1.061 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.410 -2.252 -0.522 1.00 0.00 H new ATOM 81 N CYS A 7 -3.141 1.596 1.518 1.00 0.00 N ATOM 82 CA CYS A 7 -2.018 2.508 1.338 1.00 0.00 C ATOM 83 C CYS A 7 -0.831 2.055 2.194 1.00 0.00 C ATOM 84 O CYS A 7 0.277 1.918 1.679 1.00 0.00 O ATOM 85 CB CYS A 7 -2.425 3.947 1.689 1.00 0.00 C ATOM 86 SG CYS A 7 -1.014 5.089 1.777 1.00 0.00 S ATOM 0 H CYS A 7 -3.993 2.053 1.843 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.718 2.490 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.132 4.310 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.945 3.947 2.647 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.438 6.281 2.075 1.00 0.00 H new ATOM 91 N VAL A 8 -1.068 1.826 3.493 1.00 0.00 N ATOM 92 CA VAL A 8 -0.048 1.407 4.447 1.00 0.00 C ATOM 93 C VAL A 8 0.559 0.064 4.034 1.00 0.00 C ATOM 94 O VAL A 8 1.781 -0.067 4.004 1.00 0.00 O ATOM 95 CB VAL A 8 -0.645 1.368 5.866 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.335 0.761 6.880 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.997 2.789 6.326 1.00 0.00 C ATOM 0 H VAL A 8 -1.992 1.930 3.911 1.00 0.00 H new ATOM 0 HA VAL A 8 0.766 2.132 4.450 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.538 0.745 5.823 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.124 0.752 7.869 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.580 -0.259 6.584 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.246 1.359 6.909 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.419 2.752 7.330 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.096 3.403 6.333 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.726 3.223 5.642 1.00 0.00 H new ATOM 107 N LEU A 9 -0.284 -0.919 3.694 1.00 0.00 N ATOM 108 CA LEU A 9 0.145 -2.227 3.218 1.00 0.00 C ATOM 109 C LEU A 9 1.056 -2.083 1.995 1.00 0.00 C ATOM 110 O LEU A 9 2.090 -2.741 1.917 1.00 0.00 O ATOM 111 CB LEU A 9 -1.095 -3.076 2.910 1.00 0.00 C ATOM 112 CG LEU A 9 -0.781 -4.469 2.341 1.00 0.00 C ATOM 113 CD1 LEU A 9 0.042 -5.320 3.315 1.00 0.00 C ATOM 114 CD2 LEU A 9 -2.097 -5.187 2.024 1.00 0.00 C ATOM 0 H LEU A 9 -1.298 -0.820 3.745 1.00 0.00 H new ATOM 0 HA LEU A 9 0.728 -2.730 3.989 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.678 -3.192 3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.722 -2.538 2.199 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.186 -4.336 1.438 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.239 -6.295 2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.987 -4.820 3.526 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.514 -5.451 4.243 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.883 -6.176 1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.686 -5.287 2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.659 -4.609 1.291 1.00 0.00 H new ATOM 126 N GLY A 10 0.685 -1.203 1.057 1.00 0.00 N ATOM 127 CA GLY A 10 1.476 -0.894 -0.122 1.00 0.00 C ATOM 128 C GLY A 10 2.821 -0.251 0.226 1.00 0.00 C ATOM 129 O GLY A 10 3.814 -0.525 -0.444 1.00 0.00 O ATOM 0 H GLY A 10 -0.190 -0.681 1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.650 -1.809 -0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.912 -0.221 -0.768 1.00 0.00 H new ATOM 133 N LYS A 11 2.849 0.615 1.250 1.00 0.00 N ATOM 134 CA LYS A 11 4.003 1.436 1.586 1.00 0.00 C ATOM 135 C LYS A 11 5.202 0.575 1.996 1.00 0.00 C ATOM 136 O LYS A 11 6.209 0.567 1.292 1.00 0.00 O ATOM 137 CB LYS A 11 3.615 2.456 2.667 1.00 0.00 C ATOM 138 CG LYS A 11 4.712 3.483 2.990 1.00 0.00 C ATOM 139 CD LYS A 11 4.998 4.464 1.840 1.00 0.00 C ATOM 140 CE LYS A 11 6.251 4.127 1.020 1.00 0.00 C ATOM 141 NZ LYS A 11 7.483 4.264 1.815 1.00 0.00 N ATOM 0 H LYS A 11 2.054 0.761 1.872 1.00 0.00 H new ATOM 0 HA LYS A 11 4.317 1.988 0.700 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.720 2.987 2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.355 1.920 3.580 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.419 4.049 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.631 2.953 3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.136 4.485 1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.107 5.467 2.252 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.174 3.107 0.643 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.304 4.785 0.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.310 4.127 1.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.519 5.213 2.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.491 3.548 2.570 1.00 0.00 H new ATOM 155 N LEU A 12 5.105 -0.156 3.116 1.00 0.00 N ATOM 156 CA LEU A 12 6.199 -1.002 3.579 1.00 0.00 C ATOM 157 C LEU A 12 6.462 -2.194 2.650 1.00 0.00 C ATOM 158 O LEU A 12 7.605 -2.637 2.560 1.00 0.00 O ATOM 159 CB LEU A 12 6.090 -1.397 5.064 1.00 0.00 C ATOM 160 CG LEU A 12 4.732 -1.832 5.647 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.961 -0.643 6.235 1.00 0.00 C ATOM 162 CD2 LEU A 12 3.866 -2.675 4.708 1.00 0.00 C ATOM 0 H LEU A 12 4.278 -0.174 3.713 1.00 0.00 H new ATOM 0 HA LEU A 12 7.092 -0.379 3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.793 -2.213 5.235 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.438 -0.548 5.652 1.00 0.00 H new ATOM 0 HG LEU A 12 4.982 -2.511 6.462 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.009 -0.990 6.636 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.547 -0.188 7.033 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.778 0.095 5.454 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.932 -2.932 5.207 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.650 -2.106 3.804 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.399 -3.588 4.443 1.00 0.00 H new ATOM 174 N SER A 13 5.447 -2.687 1.924 1.00 0.00 N ATOM 175 CA SER A 13 5.645 -3.713 0.906 1.00 0.00 C ATOM 176 C SER A 13 6.581 -3.209 -0.197 1.00 0.00 C ATOM 177 O SER A 13 7.479 -3.938 -0.613 1.00 0.00 O ATOM 178 CB SER A 13 4.299 -4.161 0.329 1.00 0.00 C ATOM 179 OG SER A 13 4.491 -5.164 -0.646 1.00 0.00 O ATOM 0 H SER A 13 4.478 -2.385 2.029 1.00 0.00 H new ATOM 0 HA SER A 13 6.117 -4.578 1.372 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.661 -4.539 1.128 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.784 -3.308 -0.114 1.00 0.00 H new ATOM 0 HG SER A 13 3.622 -5.442 -1.005 1.00 0.00 H new ATOM 185 N GLN A 14 6.382 -1.965 -0.654 1.00 0.00 N ATOM 186 CA GLN A 14 7.228 -1.338 -1.659 1.00 0.00 C ATOM 187 C GLN A 14 8.662 -1.201 -1.144 1.00 0.00 C ATOM 188 O GLN A 14 9.593 -1.559 -1.858 1.00 0.00 O ATOM 189 CB GLN A 14 6.644 0.018 -2.078 1.00 0.00 C ATOM 190 CG GLN A 14 7.447 0.638 -3.230 1.00 0.00 C ATOM 191 CD GLN A 14 6.866 1.971 -3.700 1.00 0.00 C ATOM 192 OE1 GLN A 14 5.904 2.481 -3.129 1.00 0.00 O ATOM 193 NE2 GLN A 14 7.460 2.540 -4.752 1.00 0.00 N ATOM 0 H GLN A 14 5.622 -1.367 -0.329 1.00 0.00 H new ATOM 0 HA GLN A 14 7.257 -1.974 -2.544 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.605 -0.109 -2.383 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.645 0.696 -1.225 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.478 0.788 -2.910 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.471 -0.059 -4.068 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.256 2.083 -5.197 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.118 3.431 -5.111 1.00 0.00 H new ATOM 202 N GLU A 15 8.842 -0.700 0.086 1.00 0.00 N ATOM 203 CA GLU A 15 10.158 -0.542 0.697 1.00 0.00 C ATOM 204 C GLU A 15 10.919 -1.870 0.703 1.00 0.00 C ATOM 205 O GLU A 15 12.047 -1.929 0.219 1.00 0.00 O ATOM 206 CB GLU A 15 10.026 0.016 2.119 1.00 0.00 C ATOM 207 CG GLU A 15 9.525 1.464 2.111 1.00 0.00 C ATOM 208 CD GLU A 15 9.288 1.971 3.531 1.00 0.00 C ATOM 209 OE1 GLU A 15 10.299 2.239 4.216 1.00 0.00 O ATOM 210 OE2 GLU A 15 8.101 2.083 3.907 1.00 0.00 O ATOM 0 H GLU A 15 8.073 -0.394 0.682 1.00 0.00 H new ATOM 0 HA GLU A 15 10.729 0.170 0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.337 -0.605 2.692 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.992 -0.033 2.621 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.254 2.102 1.611 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.599 1.529 1.539 1.00 0.00 H new ATOM 217 N LEU A 16 10.287 -2.932 1.221 1.00 0.00 N ATOM 218 CA LEU A 16 10.846 -4.278 1.258 1.00 0.00 C ATOM 219 C LEU A 16 11.200 -4.780 -0.145 1.00 0.00 C ATOM 220 O LEU A 16 12.249 -5.395 -0.322 1.00 0.00 O ATOM 221 CB LEU A 16 9.861 -5.234 1.946 1.00 0.00 C ATOM 222 CG LEU A 16 9.709 -4.969 3.454 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.462 -5.694 3.974 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.933 -5.451 4.244 1.00 0.00 C ATOM 0 H LEU A 16 9.356 -2.872 1.632 1.00 0.00 H new ATOM 0 HA LEU A 16 11.771 -4.246 1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.885 -5.145 1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.197 -6.260 1.796 1.00 0.00 H new ATOM 0 HG LEU A 16 9.616 -3.892 3.596 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.352 -5.508 5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.581 -5.325 3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.565 -6.765 3.801 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.786 -5.245 5.304 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.062 -6.523 4.097 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.822 -4.927 3.893 1.00 0.00 H new ATOM 236 N HIS A 17 10.340 -4.516 -1.138 1.00 0.00 N ATOM 237 CA HIS A 17 10.557 -4.920 -2.522 1.00 0.00 C ATOM 238 C HIS A 17 11.747 -4.191 -3.161 1.00 0.00 C ATOM 239 O HIS A 17 12.434 -4.771 -4.000 1.00 0.00 O ATOM 240 CB HIS A 17 9.275 -4.696 -3.332 1.00 0.00 C ATOM 241 CG HIS A 17 9.423 -5.080 -4.780 1.00 0.00 C ATOM 242 ND1 HIS A 17 9.616 -6.391 -5.187 1.00 0.00 N ATOM 243 CD2 HIS A 17 9.468 -4.331 -5.932 1.00 0.00 C ATOM 244 CE1 HIS A 17 9.763 -6.375 -6.523 1.00 0.00 C ATOM 245 NE2 HIS A 17 9.681 -5.147 -7.039 1.00 0.00 N ATOM 0 H HIS A 17 9.466 -4.010 -0.995 1.00 0.00 H new ATOM 0 HA HIS A 17 10.805 -5.981 -2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.465 -5.275 -2.889 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.989 -3.646 -3.267 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.354 -3.258 -5.972 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.930 -7.262 -7.116 1.00 0.00 H new ATOM 0 HE2 HIS A 17 9.757 -4.871 -8.018 1.00 0.00 H new ATOM 253 N LYS A 18 11.988 -2.930 -2.781 1.00 0.00 N ATOM 254 CA LYS A 18 13.089 -2.133 -3.306 1.00 0.00 C ATOM 255 C LYS A 18 14.415 -2.587 -2.693 1.00 0.00 C ATOM 256 O LYS A 18 15.327 -2.957 -3.431 1.00 0.00 O ATOM 257 CB LYS A 18 12.836 -0.639 -3.052 1.00 0.00 C ATOM 258 CG LYS A 18 11.682 -0.071 -3.892 1.00 0.00 C ATOM 259 CD LYS A 18 12.063 0.136 -5.364 1.00 0.00 C ATOM 260 CE LYS A 18 10.933 0.820 -6.141 1.00 0.00 C ATOM 261 NZ LYS A 18 9.722 -0.017 -6.209 1.00 0.00 N ATOM 0 H LYS A 18 11.417 -2.436 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 18 13.151 -2.283 -4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.616 -0.489 -1.995 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.746 -0.080 -3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.829 -0.748 -3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.363 0.881 -3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.968 0.741 -5.426 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.291 -0.827 -5.822 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.690 1.770 -5.666 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.274 1.047 -7.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.027 0.429 -6.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.970 -0.958 -6.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.313 -0.114 -5.258 1.00 0.00 H new ATOM 275 N LEU A 19 14.530 -2.556 -1.357 1.00 0.00 N ATOM 276 CA LEU A 19 15.767 -2.895 -0.662 1.00 0.00 C ATOM 277 C LEU A 19 16.128 -4.372 -0.844 1.00 0.00 C ATOM 278 O LEU A 19 17.286 -4.666 -1.119 1.00 0.00 O ATOM 279 CB LEU A 19 15.726 -2.429 0.805 1.00 0.00 C ATOM 280 CG LEU A 19 14.733 -3.170 1.718 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.409 -4.320 2.476 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.148 -2.201 2.753 1.00 0.00 C ATOM 0 H LEU A 19 13.765 -2.295 -0.734 1.00 0.00 H new ATOM 0 HA LEU A 19 16.587 -2.343 -1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.725 -2.533 1.227 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.482 -1.367 0.822 1.00 0.00 H new ATOM 0 HG LEU A 19 13.949 -3.575 1.078 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.676 -4.819 3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.818 -5.035 1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.214 -3.924 3.095 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.446 -2.734 3.395 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.953 -1.788 3.360 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.628 -1.392 2.241 1.00 0.00 H new