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+ -153:sc= -0.164 (180deg=-0.63) 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= -0.0468 X(o=-0.047,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc=-0.00134 (180deg=-0.069) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 7 7.544 -12.075 3.473 1.00 0.00 N ATOM 82 CA CYS A 7 6.356 -11.546 4.126 1.00 0.00 C ATOM 83 C CYS A 7 6.446 -10.024 4.282 1.00 0.00 C ATOM 84 O CYS A 7 5.501 -9.322 3.933 1.00 0.00 O ATOM 85 CB CYS A 7 6.178 -12.234 5.484 1.00 0.00 C ATOM 86 SG CYS A 7 4.920 -11.486 6.555 1.00 0.00 S ATOM 0 HA CYS A 7 5.484 -11.754 3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.917 -13.279 5.315 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.134 -12.225 6.008 1.00 0.00 H new ATOM 0 HG CYS A 7 4.853 -12.147 7.672 1.00 0.00 H new ATOM 91 N VAL A 8 7.574 -9.522 4.804 1.00 0.00 N ATOM 92 CA VAL A 8 7.794 -8.099 5.044 1.00 0.00 C ATOM 93 C VAL A 8 7.751 -7.313 3.730 1.00 0.00 C ATOM 94 O VAL A 8 7.015 -6.333 3.632 1.00 0.00 O ATOM 95 CB VAL A 8 9.116 -7.898 5.809 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.525 -6.421 5.880 1.00 0.00 C ATOM 97 CG2 VAL A 8 8.976 -8.431 7.241 1.00 0.00 C ATOM 0 H VAL A 8 8.366 -10.105 5.073 1.00 0.00 H new ATOM 0 HA VAL A 8 6.990 -7.707 5.666 1.00 0.00 H new ATOM 0 HB VAL A 8 9.886 -8.445 5.264 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.462 -6.329 6.428 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.655 -6.031 4.871 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.748 -5.853 6.391 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.914 -8.286 7.777 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.179 -7.893 7.753 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.736 -9.494 7.212 1.00 0.00 H new ATOM 107 N LEU A 9 8.526 -7.747 2.727 1.00 0.00 N ATOM 108 CA LEU A 9 8.569 -7.130 1.406 1.00 0.00 C ATOM 109 C LEU A 9 7.180 -7.108 0.763 1.00 0.00 C ATOM 110 O LEU A 9 6.778 -6.088 0.208 1.00 0.00 O ATOM 111 CB LEU A 9 9.568 -7.878 0.511 1.00 0.00 C ATOM 112 CG LEU A 9 11.035 -7.652 0.917 1.00 0.00 C ATOM 113 CD1 LEU A 9 11.917 -8.710 0.244 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.530 -6.258 0.509 1.00 0.00 C ATOM 0 H LEU A 9 9.148 -8.550 2.818 1.00 0.00 H new ATOM 0 HA LEU A 9 8.899 -6.097 1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.349 -8.945 0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.430 -7.558 -0.522 1.00 0.00 H new ATOM 0 HG LEU A 9 11.097 -7.732 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.957 -8.552 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.600 -9.703 0.562 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.822 -8.628 -0.839 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.570 -6.138 0.813 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.453 -6.147 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.919 -5.498 0.996 1.00 0.00 H new ATOM 126 N GLY A 10 6.444 -8.223 0.854 1.00 0.00 N ATOM 127 CA GLY A 10 5.088 -8.342 0.343 1.00 0.00 C ATOM 128 C GLY A 10 4.137 -7.356 1.022 1.00 0.00 C ATOM 129 O GLY A 10 3.331 -6.718 0.347 1.00 0.00 O ATOM 0 H GLY A 10 6.787 -9.077 1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.088 -8.165 -0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.729 -9.359 0.499 1.00 0.00 H new ATOM 133 N LYS A 11 4.232 -7.237 2.352 1.00 0.00 N ATOM 134 CA LYS A 11 3.358 -6.400 3.160 1.00 0.00 C ATOM 135 C LYS A 11 3.538 -4.922 2.816 1.00 0.00 C ATOM 136 O LYS A 11 2.552 -4.245 2.531 1.00 0.00 O ATOM 137 CB LYS A 11 3.610 -6.679 4.649 1.00 0.00 C ATOM 138 CG LYS A 11 2.735 -5.842 5.595 1.00 0.00 C ATOM 139 CD LYS A 11 1.215 -5.975 5.401 1.00 0.00 C ATOM 140 CE LYS A 11 0.665 -7.383 5.669 1.00 0.00 C ATOM 141 NZ LYS A 11 0.754 -8.263 4.490 1.00 0.00 N ATOM 0 H LYS A 11 4.935 -7.733 2.901 1.00 0.00 H new ATOM 0 HA LYS A 11 2.320 -6.647 2.938 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.433 -7.736 4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.659 -6.485 4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.976 -6.119 6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.006 -4.793 5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.713 -5.269 6.063 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.964 -5.688 4.380 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.216 -7.833 6.495 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.376 -7.308 5.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.009 -8.987 4.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.630 -7.699 3.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.685 -8.725 4.471 1.00 0.00 H new ATOM 155 N LEU A 12 4.779 -4.418 2.843 1.00 0.00 N ATOM 156 CA LEU A 12 5.059 -3.016 2.556 1.00 0.00 C ATOM 157 C LEU A 12 4.772 -2.670 1.092 1.00 0.00 C ATOM 158 O LEU A 12 4.295 -1.573 0.813 1.00 0.00 O ATOM 159 CB LEU A 12 6.468 -2.618 3.027 1.00 0.00 C ATOM 160 CG LEU A 12 7.637 -3.278 2.275 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.110 -2.439 1.079 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.823 -3.453 3.231 1.00 0.00 C ATOM 0 H LEU A 12 5.607 -4.971 3.063 1.00 0.00 H new ATOM 0 HA LEU A 12 4.370 -2.404 3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.568 -1.536 2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.559 -2.861 4.086 1.00 0.00 H new ATOM 0 HG LEU A 12 7.278 -4.238 1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.936 -2.948 0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.287 -2.311 0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.443 -1.462 1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.652 -3.920 2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.135 -2.478 3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.526 -4.085 4.068 1.00 0.00 H new ATOM 174 N SER A 13 5.022 -3.604 0.162 1.00 0.00 N ATOM 175 CA SER A 13 4.709 -3.417 -1.249 1.00 0.00 C ATOM 176 C SER A 13 3.201 -3.250 -1.443 1.00 0.00 C ATOM 177 O SER A 13 2.770 -2.319 -2.121 1.00 0.00 O ATOM 178 CB SER A 13 5.249 -4.595 -2.068 1.00 0.00 C ATOM 179 OG SER A 13 4.943 -4.419 -3.435 1.00 0.00 O ATOM 0 H SER A 13 5.447 -4.507 0.374 1.00 0.00 H new ATOM 0 HA SER A 13 5.193 -2.507 -1.604 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.328 -4.674 -1.937 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.815 -5.527 -1.708 1.00 0.00 H new ATOM 0 HG SER A 13 5.294 -5.176 -3.949 1.00 0.00 H new ATOM 185 N GLN A 14 2.408 -4.141 -0.833 1.00 0.00 N ATOM 186 CA GLN A 14 0.954 -4.090 -0.876 1.00 0.00 C ATOM 187 C GLN A 14 0.442 -2.782 -0.271 1.00 0.00 C ATOM 188 O GLN A 14 -0.393 -2.123 -0.880 1.00 0.00 O ATOM 189 CB GLN A 14 0.368 -5.314 -0.160 1.00 0.00 C ATOM 190 CG GLN A 14 -1.163 -5.342 -0.264 1.00 0.00 C ATOM 191 CD GLN A 14 -1.745 -6.585 0.403 1.00 0.00 C ATOM 192 OE1 GLN A 14 -2.343 -6.495 1.474 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.578 -7.748 -0.232 1.00 0.00 N ATOM 0 H GLN A 14 2.770 -4.925 -0.291 1.00 0.00 H new ATOM 0 HA GLN A 14 0.625 -4.116 -1.915 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.781 -6.224 -0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.663 -5.300 0.889 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.577 -4.449 0.204 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.458 -5.318 -1.313 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.075 -7.777 -1.119 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.953 -8.607 0.170 1.00 0.00 H new ATOM 202 N GLU A 15 0.945 -2.403 0.910 1.00 0.00 N ATOM 203 CA GLU A 15 0.562 -1.181 1.604 1.00 0.00 C ATOM 204 C GLU A 15 0.735 0.039 0.698 1.00 0.00 C ATOM 205 O GLU A 15 -0.218 0.788 0.486 1.00 0.00 O ATOM 206 CB GLU A 15 1.387 -1.054 2.891 1.00 0.00 C ATOM 207 CG GLU A 15 1.069 0.234 3.657 1.00 0.00 C ATOM 208 CD GLU A 15 1.812 0.268 4.989 1.00 0.00 C ATOM 209 OE1 GLU A 15 3.011 0.622 4.962 1.00 0.00 O ATOM 210 OE2 GLU A 15 1.171 -0.066 6.010 1.00 0.00 O ATOM 0 H GLU A 15 1.642 -2.951 1.414 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.494 -1.229 1.870 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.192 -1.914 3.532 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.448 -1.075 2.644 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.350 1.099 3.056 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.005 0.303 3.832 1.00 0.00 H new ATOM 217 N LEU A 16 1.947 0.221 0.157 1.00 0.00 N ATOM 218 CA LEU A 16 2.287 1.329 -0.724 1.00 0.00 C ATOM 219 C LEU A 16 1.402 1.340 -1.973 1.00 0.00 C ATOM 220 O LEU A 16 0.934 2.404 -2.372 1.00 0.00 O ATOM 221 CB LEU A 16 3.772 1.255 -1.109 1.00 0.00 C ATOM 222 CG LEU A 16 4.721 1.548 0.067 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.140 1.100 -0.304 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.745 3.040 0.424 1.00 0.00 C ATOM 0 H LEU A 16 2.728 -0.413 0.327 1.00 0.00 H new ATOM 0 HA LEU A 16 2.107 2.261 -0.188 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.989 0.262 -1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.968 1.966 -1.911 1.00 0.00 H new ATOM 0 HG LEU A 16 4.357 0.998 0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.815 1.306 0.526 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.140 0.031 -0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.474 1.645 -1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.427 3.203 1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.082 3.615 -0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.743 3.363 0.706 1.00 0.00 H new ATOM 236 N HIS A 17 1.161 0.170 -2.580 1.00 0.00 N ATOM 237 CA HIS A 17 0.310 0.041 -3.755 1.00 0.00 C ATOM 238 C HIS A 17 -1.117 0.510 -3.456 1.00 0.00 C ATOM 239 O HIS A 17 -1.665 1.314 -4.205 1.00 0.00 O ATOM 240 CB HIS A 17 0.322 -1.409 -4.254 1.00 0.00 C ATOM 241 CG HIS A 17 -0.543 -1.618 -5.471 1.00 0.00 C ATOM 242 ND1 HIS A 17 -0.048 -1.526 -6.763 1.00 0.00 N ATOM 243 CD2 HIS A 17 -1.884 -1.883 -5.614 1.00 0.00 C ATOM 244 CE1 HIS A 17 -1.078 -1.737 -7.600 1.00 0.00 C ATOM 245 NE2 HIS A 17 -2.229 -1.951 -6.961 1.00 0.00 N ATOM 0 H HIS A 17 1.557 -0.715 -2.262 1.00 0.00 H new ATOM 0 HA HIS A 17 0.705 0.682 -4.543 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.346 -1.699 -4.488 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.020 -2.066 -3.454 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.574 -2.020 -4.795 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -0.984 -1.734 -8.676 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.149 -2.124 -7.366 1.00 0.00 H new ATOM 253 N LYS A 18 -1.716 0.003 -2.372 1.00 0.00 N ATOM 254 CA LYS A 18 -3.092 0.286 -1.992 1.00 0.00 C ATOM 255 C LYS A 18 -3.317 1.789 -1.811 1.00 0.00 C ATOM 256 O LYS A 18 -4.242 2.336 -2.404 1.00 0.00 O ATOM 257 CB LYS A 18 -3.454 -0.484 -0.713 1.00 0.00 C ATOM 258 CG LYS A 18 -3.540 -2.002 -0.930 1.00 0.00 C ATOM 259 CD LYS A 18 -4.880 -2.437 -1.536 1.00 0.00 C ATOM 260 CE LYS A 18 -4.890 -3.943 -1.823 1.00 0.00 C ATOM 261 NZ LYS A 18 -4.793 -4.746 -0.592 1.00 0.00 N ATOM 0 H LYS A 18 -1.242 -0.628 -1.726 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.748 -0.048 -2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.709 -0.274 0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.410 -0.122 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.729 -2.318 -1.586 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.395 -2.510 0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.691 -2.188 -0.851 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.062 -1.886 -2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.806 -4.204 -2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.058 -4.191 -2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.939 -5.750 -0.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.851 -4.621 -0.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.520 -4.435 0.084 1.00 0.00 H new