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+ -118:sc= 0 (180deg=-0.0424) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.141 X(o=-0.14,f=0.071) USER MOD Single : A 17 HIS : no HD1:sc= -0.335 K(o=-0.34,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc=-0.00609 (180deg=-0.114) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 7 7.170 -12.240 2.922 1.00 0.00 N ATOM 82 CA CYS A 7 5.862 -11.786 3.370 1.00 0.00 C ATOM 83 C CYS A 7 5.884 -10.327 3.837 1.00 0.00 C ATOM 84 O CYS A 7 4.938 -9.592 3.559 1.00 0.00 O ATOM 85 CB CYS A 7 5.339 -12.722 4.467 1.00 0.00 C ATOM 86 SG CYS A 7 6.484 -13.097 5.827 1.00 0.00 S ATOM 0 HA CYS A 7 5.180 -11.822 2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.438 -12.280 4.892 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.043 -13.662 4.001 1.00 0.00 H new ATOM 0 HG CYS A 7 5.905 -13.895 6.674 1.00 0.00 H new ATOM 91 N VAL A 8 6.949 -9.903 4.530 1.00 0.00 N ATOM 92 CA VAL A 8 7.098 -8.535 5.014 1.00 0.00 C ATOM 93 C VAL A 8 7.227 -7.569 3.835 1.00 0.00 C ATOM 94 O VAL A 8 6.468 -6.608 3.748 1.00 0.00 O ATOM 95 CB VAL A 8 8.292 -8.443 5.981 1.00 0.00 C ATOM 96 CG1 VAL A 8 8.607 -6.991 6.365 1.00 0.00 C ATOM 97 CG2 VAL A 8 7.982 -9.228 7.261 1.00 0.00 C ATOM 0 H VAL A 8 7.734 -10.508 4.769 1.00 0.00 H new ATOM 0 HA VAL A 8 6.207 -8.245 5.571 1.00 0.00 H new ATOM 0 HB VAL A 8 9.158 -8.863 5.469 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.456 -6.971 7.048 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.850 -6.422 5.468 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.739 -6.547 6.852 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.829 -9.161 7.943 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.097 -8.809 7.739 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.799 -10.273 7.012 1.00 0.00 H new ATOM 107 N LEU A 9 8.174 -7.831 2.925 1.00 0.00 N ATOM 108 CA LEU A 9 8.386 -7.028 1.727 1.00 0.00 C ATOM 109 C LEU A 9 7.116 -6.972 0.872 1.00 0.00 C ATOM 110 O LEU A 9 6.772 -5.908 0.363 1.00 0.00 O ATOM 111 CB LEU A 9 9.561 -7.596 0.919 1.00 0.00 C ATOM 112 CG LEU A 9 10.922 -7.420 1.618 1.00 0.00 C ATOM 113 CD1 LEU A 9 11.962 -8.315 0.933 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.404 -5.965 1.571 1.00 0.00 C ATOM 0 H LEU A 9 8.819 -8.617 3.006 1.00 0.00 H new ATOM 0 HA LEU A 9 8.627 -6.009 2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.388 -8.657 0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.594 -7.106 -0.054 1.00 0.00 H new ATOM 0 HG LEU A 9 10.800 -7.702 2.664 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.927 -8.193 1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.648 -9.356 1.002 1.00 0.00 H new ATOM 0 HD13 LEU A 9 12.051 -8.032 -0.116 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.367 -5.884 2.075 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.510 -5.650 0.533 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.678 -5.325 2.072 1.00 0.00 H new ATOM 126 N GLY A 10 6.415 -8.105 0.735 1.00 0.00 N ATOM 127 CA GLY A 10 5.161 -8.207 0.006 1.00 0.00 C ATOM 128 C GLY A 10 4.080 -7.309 0.608 1.00 0.00 C ATOM 129 O GLY A 10 3.406 -6.585 -0.123 1.00 0.00 O ATOM 0 H GLY A 10 6.717 -8.991 1.140 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.323 -7.932 -1.036 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.819 -9.242 0.013 1.00 0.00 H new ATOM 133 N LYS A 11 3.923 -7.354 1.938 1.00 0.00 N ATOM 134 CA LYS A 11 2.944 -6.562 2.669 1.00 0.00 C ATOM 135 C LYS A 11 3.207 -5.066 2.482 1.00 0.00 C ATOM 136 O LYS A 11 2.285 -4.327 2.149 1.00 0.00 O ATOM 137 CB LYS A 11 2.959 -6.963 4.152 1.00 0.00 C ATOM 138 CG LYS A 11 2.046 -6.104 5.040 1.00 0.00 C ATOM 139 CD LYS A 11 0.571 -6.184 4.625 1.00 0.00 C ATOM 140 CE LYS A 11 -0.328 -5.408 5.593 1.00 0.00 C ATOM 141 NZ LYS A 11 -0.063 -3.960 5.551 1.00 0.00 N ATOM 0 H LYS A 11 4.486 -7.955 2.540 1.00 0.00 H new ATOM 0 HA LYS A 11 1.949 -6.763 2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.656 -8.006 4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.981 -6.895 4.526 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.146 -6.427 6.076 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.376 -5.066 4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.453 -5.784 3.618 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.257 -7.227 4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.373 -5.593 5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.172 -5.776 6.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.268 -3.641 6.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.667 -3.761 4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.937 -3.454 5.302 1.00 0.00 H new ATOM 155 N LEU A 12 4.455 -4.628 2.691 1.00 0.00 N ATOM 156 CA LEU A 12 4.861 -3.234 2.553 1.00 0.00 C ATOM 157 C LEU A 12 4.636 -2.737 1.124 1.00 0.00 C ATOM 158 O LEU A 12 4.093 -1.651 0.932 1.00 0.00 O ATOM 159 CB LEU A 12 6.335 -3.077 2.949 1.00 0.00 C ATOM 160 CG LEU A 12 6.597 -3.350 4.440 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.105 -3.490 4.671 1.00 0.00 C ATOM 162 CD2 LEU A 12 6.051 -2.228 5.334 1.00 0.00 C ATOM 0 H LEU A 12 5.219 -5.246 2.965 1.00 0.00 H new ATOM 0 HA LEU A 12 4.247 -2.628 3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.939 -3.758 2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.663 -2.066 2.709 1.00 0.00 H new ATOM 0 HG LEU A 12 6.080 -4.272 4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.295 -3.684 5.727 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.489 -4.318 4.075 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.606 -2.568 4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.258 -2.462 6.378 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.532 -1.286 5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.974 -2.138 5.189 1.00 0.00 H new ATOM 174 N SER A 13 5.046 -3.535 0.130 1.00 0.00 N ATOM 175 CA SER A 13 4.882 -3.223 -1.283 1.00 0.00 C ATOM 176 C SER A 13 3.406 -3.025 -1.636 1.00 0.00 C ATOM 177 O SER A 13 3.061 -2.053 -2.304 1.00 0.00 O ATOM 178 CB SER A 13 5.514 -4.329 -2.135 1.00 0.00 C ATOM 179 OG SER A 13 5.402 -4.017 -3.507 1.00 0.00 O ATOM 0 H SER A 13 5.508 -4.429 0.295 1.00 0.00 H new ATOM 0 HA SER A 13 5.393 -2.284 -1.497 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.564 -4.448 -1.867 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.023 -5.280 -1.930 1.00 0.00 H new ATOM 0 HG SER A 13 5.811 -4.731 -4.039 1.00 0.00 H new ATOM 185 N GLN A 14 2.537 -3.937 -1.180 1.00 0.00 N ATOM 186 CA GLN A 14 1.104 -3.860 -1.423 1.00 0.00 C ATOM 187 C GLN A 14 0.478 -2.672 -0.684 1.00 0.00 C ATOM 188 O GLN A 14 -0.437 -2.044 -1.210 1.00 0.00 O ATOM 189 CB GLN A 14 0.442 -5.188 -1.028 1.00 0.00 C ATOM 190 CG GLN A 14 -1.062 -5.219 -1.341 1.00 0.00 C ATOM 191 CD GLN A 14 -1.350 -4.977 -2.823 1.00 0.00 C ATOM 192 OE1 GLN A 14 -1.661 -3.858 -3.223 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.247 -6.028 -3.641 1.00 0.00 N ATOM 0 H GLN A 14 2.817 -4.750 -0.631 1.00 0.00 H new ATOM 0 HA GLN A 14 0.934 -3.693 -2.487 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.935 -6.005 -1.554 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.590 -5.360 0.038 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.473 -6.185 -1.046 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.571 -4.461 -0.746 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.986 -6.941 -3.268 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.429 -5.918 -4.638 1.00 0.00 H new ATOM 202 N GLU A 15 0.963 -2.366 0.526 1.00 0.00 N ATOM 203 CA GLU A 15 0.457 -1.284 1.357 1.00 0.00 C ATOM 204 C GLU A 15 0.678 0.068 0.677 1.00 0.00 C ATOM 205 O GLU A 15 -0.284 0.797 0.442 1.00 0.00 O ATOM 206 CB GLU A 15 1.114 -1.350 2.741 1.00 0.00 C ATOM 207 CG GLU A 15 0.639 -0.223 3.662 1.00 0.00 C ATOM 208 CD GLU A 15 1.179 -0.415 5.077 1.00 0.00 C ATOM 209 OE1 GLU A 15 2.401 -0.215 5.251 1.00 0.00 O ATOM 210 OE2 GLU A 15 0.364 -0.766 5.958 1.00 0.00 O ATOM 0 H GLU A 15 1.733 -2.878 0.956 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.619 -1.398 1.489 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.890 -2.312 3.202 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.197 -1.294 2.630 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.970 0.738 3.269 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.451 -0.200 3.684 1.00 0.00 H new ATOM 217 N LEU A 16 1.935 0.402 0.356 1.00 0.00 N ATOM 218 CA LEU A 16 2.269 1.666 -0.290 1.00 0.00 C ATOM 219 C LEU A 16 1.617 1.788 -1.671 1.00 0.00 C ATOM 220 O LEU A 16 1.262 2.892 -2.078 1.00 0.00 O ATOM 221 CB LEU A 16 3.790 1.898 -0.298 1.00 0.00 C ATOM 222 CG LEU A 16 4.609 0.924 -1.165 1.00 0.00 C ATOM 223 CD1 LEU A 16 4.792 1.433 -2.602 1.00 0.00 C ATOM 224 CD2 LEU A 16 6.001 0.732 -0.548 1.00 0.00 C ATOM 0 H LEU A 16 2.741 -0.197 0.538 1.00 0.00 H new ATOM 0 HA LEU A 16 1.843 2.477 0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.982 2.913 -0.644 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.154 1.837 0.728 1.00 0.00 H new ATOM 0 HG LEU A 16 4.056 -0.015 -1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.376 0.711 -3.172 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.816 1.561 -3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.314 2.390 -2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.579 0.042 -1.163 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.513 1.693 -0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.900 0.324 0.458 1.00 0.00 H new ATOM 236 N HIS A 17 1.428 0.661 -2.373 1.00 0.00 N ATOM 237 CA HIS A 17 0.753 0.615 -3.661 1.00 0.00 C ATOM 238 C HIS A 17 -0.717 1.013 -3.508 1.00 0.00 C ATOM 239 O HIS A 17 -1.158 1.956 -4.163 1.00 0.00 O ATOM 240 CB HIS A 17 0.915 -0.787 -4.265 1.00 0.00 C ATOM 241 CG HIS A 17 0.225 -1.034 -5.585 1.00 0.00 C ATOM 242 ND1 HIS A 17 -0.381 -0.040 -6.340 1.00 0.00 N ATOM 243 CD2 HIS A 17 0.052 -2.189 -6.309 1.00 0.00 C ATOM 244 CE1 HIS A 17 -0.880 -0.624 -7.443 1.00 0.00 C ATOM 245 NE2 HIS A 17 -0.643 -1.935 -7.488 1.00 0.00 N ATOM 0 H HIS A 17 1.747 -0.252 -2.050 1.00 0.00 H new ATOM 0 HA HIS A 17 1.205 1.333 -4.345 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.980 -0.982 -4.394 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.543 -1.515 -3.544 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.407 -3.162 -6.004 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -1.416 -0.088 -8.212 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -0.909 -2.598 -8.217 1.00 0.00 H new ATOM 253 N LYS A 18 -1.474 0.292 -2.669 1.00 0.00 N ATOM 254 CA LYS A 18 -2.917 0.461 -2.577 1.00 0.00 C ATOM 255 C LYS A 18 -3.307 1.857 -2.096 1.00 0.00 C ATOM 256 O LYS A 18 -4.202 2.455 -2.683 1.00 0.00 O ATOM 257 CB LYS A 18 -3.578 -0.661 -1.761 1.00 0.00 C ATOM 258 CG LYS A 18 -3.337 -0.592 -0.249 1.00 0.00 C ATOM 259 CD LYS A 18 -3.938 -1.798 0.488 1.00 0.00 C ATOM 260 CE LYS A 18 -5.467 -1.890 0.392 1.00 0.00 C ATOM 261 NZ LYS A 18 -6.127 -0.671 0.892 1.00 0.00 N ATOM 0 H LYS A 18 -1.099 -0.419 -2.041 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.312 0.373 -3.589 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.652 -0.638 -1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.213 -1.620 -2.128 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.265 -0.546 -0.055 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.772 0.327 0.145 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.503 -2.712 0.083 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.653 -1.748 1.539 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.755 -2.059 -0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.815 -2.751 0.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.154 -0.826 0.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.769 -0.448 1.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.924 0.122 0.250 1.00 0.00 H new