USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.479 X(o=-0.48,f=-0.92) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0563 (180deg=-0.316) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.497 7.242 -6.310 1.00 53.31 N ATOM 100 CA LEU A 6 2.820 7.843 -6.178 1.00 33.32 C ATOM 101 C LEU A 6 3.563 7.822 -7.510 1.00 32.13 C ATOM 102 O LEU A 6 4.475 8.616 -7.736 1.00 22.44 O ATOM 103 CB LEU A 6 3.633 7.102 -5.115 1.00 45.11 C ATOM 104 CG LEU A 6 4.074 7.931 -3.908 1.00 40.54 C ATOM 105 CD1 LEU A 6 5.088 8.985 -4.326 1.00 63.22 C ATOM 106 CD2 LEU A 6 2.871 8.582 -3.240 1.00 63.14 C ATOM 0 HA LEU A 6 2.692 8.881 -5.871 1.00 33.32 H new ATOM 0 HB2 LEU A 6 3.041 6.260 -4.756 1.00 45.11 H new ATOM 0 HB3 LEU A 6 4.522 6.687 -5.590 1.00 45.11 H new ATOM 0 HG LEU A 6 4.549 7.265 -3.188 1.00 40.54 H new ATOM 0 HD11 LEU A 6 5.390 9.565 -3.454 1.00 63.22 H new ATOM 0 HD12 LEU A 6 5.962 8.498 -4.758 1.00 63.22 H new ATOM 0 HD13 LEU A 6 4.639 9.648 -5.065 1.00 63.22 H new ATOM 0 HD21 LEU A 6 3.203 9.168 -2.383 1.00 63.14 H new ATOM 0 HD22 LEU A 6 2.368 9.235 -3.953 1.00 63.14 H new ATOM 0 HD23 LEU A 6 2.179 7.810 -2.905 1.00 63.14 H new ATOM 118 N GLY A 7 3.164 6.909 -8.390 1.00 71.31 N ATOM 119 CA GLY A 7 3.801 6.803 -9.690 1.00 2.04 C ATOM 120 C GLY A 7 3.664 8.072 -10.508 1.00 34.33 C ATOM 121 O GLY A 7 4.579 8.448 -11.240 1.00 52.30 O ATOM 0 H GLY A 7 2.411 6.241 -8.226 1.00 71.31 H new ATOM 0 HA2 GLY A 7 4.858 6.573 -9.556 1.00 2.04 H new ATOM 0 HA3 GLY A 7 3.361 5.971 -10.240 1.00 2.04 H new ATOM 125 N ARG A 8 2.517 8.732 -10.385 1.00 34.40 N ATOM 126 CA ARG A 8 2.261 9.964 -11.122 1.00 23.45 C ATOM 127 C ARG A 8 2.975 11.144 -10.470 1.00 2.31 C ATOM 128 O ARG A 8 3.287 12.136 -11.129 1.00 42.23 O ATOM 129 CB ARG A 8 0.758 10.239 -11.192 1.00 61.41 C ATOM 130 CG ARG A 8 0.167 10.731 -9.881 1.00 51.34 C ATOM 131 CD ARG A 8 -1.353 10.729 -9.920 1.00 73.51 C ATOM 132 NE ARG A 8 -1.882 11.811 -10.746 1.00 2.24 N ATOM 133 CZ ARG A 8 -3.164 11.929 -11.071 1.00 34.44 C ATOM 134 NH1 ARG A 8 -4.045 11.035 -10.642 1.00 21.04 N ATOM 135 NH2 ARG A 8 -3.569 12.942 -11.826 1.00 23.02 N ATOM 0 H ARG A 8 1.750 8.434 -9.782 1.00 34.40 H new ATOM 0 HA ARG A 8 2.648 9.840 -12.134 1.00 23.45 H new ATOM 0 HB2 ARG A 8 0.569 10.981 -11.967 1.00 61.41 H new ATOM 0 HB3 ARG A 8 0.244 9.326 -11.493 1.00 61.41 H new ATOM 0 HG2 ARG A 8 0.512 10.097 -9.064 1.00 51.34 H new ATOM 0 HG3 ARG A 8 0.525 11.739 -9.675 1.00 51.34 H new ATOM 0 HD2 ARG A 8 -1.704 9.773 -10.307 1.00 73.51 H new ATOM 0 HD3 ARG A 8 -1.742 10.824 -8.906 1.00 73.51 H new ATOM 0 HE ARG A 8 -1.230 12.515 -11.092 1.00 2.24 H new ATOM 0 HH11 ARG A 8 -3.738 10.255 -10.061 1.00 21.04 H new ATOM 0 HH12 ARG A 8 -5.029 11.128 -10.893 1.00 21.04 H new ATOM 0 HH21 ARG A 8 -2.895 13.632 -12.158 1.00 23.02 H new ATOM 0 HH22 ARG A 8 -4.554 13.031 -12.075 1.00 23.02 H new ATOM 149 N LYS A 9 3.231 11.031 -9.171 1.00 33.00 N ATOM 150 CA LYS A 9 3.908 12.087 -8.429 1.00 2.51 C ATOM 151 C LYS A 9 5.419 12.003 -8.619 1.00 42.01 C ATOM 152 O LYS A 9 6.133 12.990 -8.438 1.00 51.13 O ATOM 153 CB LYS A 9 3.565 11.994 -6.940 1.00 51.34 C ATOM 154 CG LYS A 9 4.388 12.925 -6.067 1.00 22.11 C ATOM 155 CD LYS A 9 4.186 14.380 -6.457 1.00 21.45 C ATOM 156 CE LYS A 9 2.758 14.834 -6.194 1.00 64.30 C ATOM 157 NZ LYS A 9 2.636 16.318 -6.212 1.00 22.21 N ATOM 0 H LYS A 9 2.979 10.217 -8.610 1.00 33.00 H new ATOM 0 HA LYS A 9 3.563 13.046 -8.816 1.00 2.51 H new ATOM 0 HB2 LYS A 9 2.508 12.222 -6.804 1.00 51.34 H new ATOM 0 HB3 LYS A 9 3.715 10.968 -6.605 1.00 51.34 H new ATOM 0 HG2 LYS A 9 4.110 12.786 -5.022 1.00 22.11 H new ATOM 0 HG3 LYS A 9 5.444 12.668 -6.153 1.00 22.11 H new ATOM 0 HD2 LYS A 9 4.878 15.008 -5.895 1.00 21.45 H new ATOM 0 HD3 LYS A 9 4.422 14.511 -7.513 1.00 21.45 H new ATOM 0 HE2 LYS A 9 2.096 14.406 -6.947 1.00 64.30 H new ATOM 0 HE3 LYS A 9 2.428 14.454 -5.227 1.00 64.30 H new ATOM 0 HZ1 LYS A 9 1.648 16.587 -6.029 1.00 22.21 H new ATOM 0 HZ2 LYS A 9 3.248 16.726 -5.477 1.00 22.21 H new ATOM 0 HZ3 LYS A 9 2.926 16.679 -7.143 1.00 22.21 H new ATOM 171 N ILE A 10 5.900 10.820 -8.986 1.00 35.31 N ATOM 172 CA ILE A 10 7.325 10.609 -9.203 1.00 63.50 C ATOM 173 C ILE A 10 7.635 10.433 -10.686 1.00 25.23 C ATOM 174 O ILE A 10 8.265 11.290 -11.304 1.00 43.13 O ATOM 175 CB ILE A 10 7.835 9.376 -8.434 1.00 24.33 C ATOM 176 CG1 ILE A 10 7.429 9.462 -6.961 1.00 52.12 C ATOM 177 CG2 ILE A 10 9.346 9.257 -8.565 1.00 44.05 C ATOM 178 CD1 ILE A 10 7.753 8.214 -6.171 1.00 34.23 C ATOM 0 H ILE A 10 5.323 9.993 -9.139 1.00 35.31 H new ATOM 0 HA ILE A 10 7.836 11.497 -8.830 1.00 63.50 H new ATOM 0 HB ILE A 10 7.381 8.484 -8.866 1.00 24.33 H new ATOM 0 HG12 ILE A 10 7.933 10.313 -6.503 1.00 52.12 H new ATOM 0 HG13 ILE A 10 6.358 9.654 -6.898 1.00 52.12 H new ATOM 0 HG21 ILE A 10 9.691 8.381 -8.016 1.00 44.05 H new ATOM 0 HG22 ILE A 10 9.613 9.155 -9.617 1.00 44.05 H new ATOM 0 HG23 ILE A 10 9.818 10.150 -8.156 1.00 44.05 H new ATOM 0 HD11 ILE A 10 7.438 8.346 -5.136 1.00 34.23 H new ATOM 0 HD12 ILE A 10 7.228 7.363 -6.604 1.00 34.23 H new ATOM 0 HD13 ILE A 10 8.827 8.032 -6.202 1.00 34.23 H new ATOM 190 N ALA A 11 7.187 9.316 -11.250 1.00 41.21 N ATOM 191 CA ALA A 11 7.413 9.029 -12.661 1.00 42.42 C ATOM 192 C ALA A 11 6.580 7.837 -13.119 1.00 44.14 C ATOM 193 O ALA A 11 6.709 6.735 -12.585 1.00 63.13 O ATOM 194 CB ALA A 11 8.891 8.773 -12.918 1.00 10.25 C ATOM 0 H ALA A 11 6.665 8.595 -10.751 1.00 41.21 H new ATOM 0 HA ALA A 11 7.101 9.900 -13.238 1.00 42.42 H new ATOM 0 HB1 ALA A 11 9.045 8.560 -13.976 1.00 10.25 H new ATOM 0 HB2 ALA A 11 9.467 9.655 -12.638 1.00 10.25 H new ATOM 0 HB3 ALA A 11 9.221 7.920 -12.325 1.00 10.25 H new ATOM 200 N HIS A 12 5.725 8.065 -14.111 1.00 62.53 N ATOM 201 CA HIS A 12 4.871 7.008 -14.641 1.00 54.03 C ATOM 202 C HIS A 12 5.693 5.777 -15.010 1.00 4.15 C ATOM 203 O HIS A 12 6.534 5.826 -15.906 1.00 61.33 O ATOM 204 CB HIS A 12 4.105 7.509 -15.866 1.00 74.11 C ATOM 205 CG HIS A 12 4.990 8.047 -16.948 1.00 21.05 C ATOM 206 ND1 HIS A 12 5.474 9.338 -16.951 1.00 54.34 N ATOM 207 CD2 HIS A 12 5.481 7.460 -18.064 1.00 31.30 C ATOM 208 CE1 HIS A 12 6.222 9.523 -18.024 1.00 70.33 C ATOM 209 NE2 HIS A 12 6.243 8.398 -18.716 1.00 70.30 N ATOM 0 H HIS A 12 5.605 8.971 -14.564 1.00 62.53 H new ATOM 0 HA HIS A 12 4.159 6.728 -13.865 1.00 54.03 H new ATOM 0 HB2 HIS A 12 3.507 6.692 -16.270 1.00 74.11 H new ATOM 0 HB3 HIS A 12 3.410 8.289 -15.555 1.00 74.11 H new ATOM 0 HD2 HIS A 12 5.306 6.443 -18.383 1.00 31.30 H new ATOM 0 HE1 HIS A 12 6.730 10.438 -18.290 1.00 70.33 H new ATOM 0 HE2 HIS A 12 6.744 8.250 -19.592 1.00 70.30 H new ATOM 217 N GLY A 13 5.445 4.674 -14.310 1.00 2.03 N ATOM 218 CA GLY A 13 6.172 3.447 -14.577 1.00 72.43 C ATOM 219 C GLY A 13 7.527 3.416 -13.900 1.00 24.13 C ATOM 220 O GLY A 13 8.464 2.789 -14.396 1.00 14.10 O ATOM 0 H GLY A 13 4.754 4.609 -13.563 1.00 2.03 H new ATOM 0 HA2 GLY A 13 5.580 2.597 -14.237 1.00 72.43 H new ATOM 0 HA3 GLY A 13 6.304 3.334 -15.653 1.00 72.43 H new ATOM 224 N VAL A 14 7.635 4.096 -12.763 1.00 14.04 N ATOM 225 CA VAL A 14 8.886 4.145 -12.016 1.00 70.20 C ATOM 226 C VAL A 14 8.898 3.110 -10.896 1.00 43.50 C ATOM 227 O VAL A 14 9.539 3.305 -9.863 1.00 13.23 O ATOM 228 CB VAL A 14 9.125 5.542 -11.413 1.00 25.53 C ATOM 229 CG1 VAL A 14 8.178 5.790 -10.249 1.00 40.40 C ATOM 230 CG2 VAL A 14 10.574 5.690 -10.973 1.00 1.14 C ATOM 0 H VAL A 14 6.870 4.621 -12.339 1.00 14.04 H new ATOM 0 HA VAL A 14 9.686 3.921 -12.722 1.00 70.20 H new ATOM 0 HB VAL A 14 8.923 6.290 -12.180 1.00 25.53 H new ATOM 0 HG11 VAL A 14 8.361 6.782 -9.836 1.00 40.40 H new ATOM 0 HG12 VAL A 14 7.148 5.728 -10.599 1.00 40.40 H new ATOM 0 HG13 VAL A 14 8.345 5.039 -9.477 1.00 40.40 H new ATOM 0 HG21 VAL A 14 10.726 6.683 -10.549 1.00 1.14 H new ATOM 0 HG22 VAL A 14 10.805 4.935 -10.221 1.00 1.14 H new ATOM 0 HG23 VAL A 14 11.231 5.558 -11.833 1.00 1.14 H new ATOM 240 N LYS A 15 8.186 2.009 -11.108 1.00 24.22 N ATOM 241 CA LYS A 15 8.116 0.941 -10.118 1.00 33.24 C ATOM 242 C LYS A 15 9.512 0.527 -9.663 1.00 74.11 C ATOM 243 O LYS A 15 9.702 0.087 -8.529 1.00 11.41 O ATOM 244 CB LYS A 15 7.376 -0.269 -10.694 1.00 12.42 C ATOM 245 CG LYS A 15 7.984 -0.797 -11.981 1.00 62.12 C ATOM 246 CD LYS A 15 7.240 -2.021 -12.488 1.00 63.22 C ATOM 247 CE LYS A 15 7.617 -3.268 -11.702 1.00 51.40 C ATOM 248 NZ LYS A 15 8.790 -3.966 -12.297 1.00 51.45 N ATOM 0 H LYS A 15 7.649 1.833 -11.957 1.00 24.22 H new ATOM 0 HA LYS A 15 7.568 1.317 -9.254 1.00 33.24 H new ATOM 0 HB2 LYS A 15 7.368 -1.067 -9.951 1.00 12.42 H new ATOM 0 HB3 LYS A 15 6.337 0.005 -10.878 1.00 12.42 H new ATOM 0 HG2 LYS A 15 7.963 -0.016 -12.741 1.00 62.12 H new ATOM 0 HG3 LYS A 15 9.031 -1.050 -11.813 1.00 62.12 H new ATOM 0 HD2 LYS A 15 6.166 -1.853 -12.412 1.00 63.22 H new ATOM 0 HD3 LYS A 15 7.465 -2.173 -13.544 1.00 63.22 H new ATOM 0 HE2 LYS A 15 7.842 -2.993 -10.672 1.00 51.40 H new ATOM 0 HE3 LYS A 15 6.766 -3.949 -11.672 1.00 51.40 H new ATOM 0 HZ1 LYS A 15 9.015 -4.810 -11.732 1.00 51.45 H new ATOM 0 HZ2 LYS A 15 8.567 -4.251 -13.272 1.00 51.45 H new ATOM 0 HZ3 LYS A 15 9.609 -3.325 -12.303 1.00 51.45 H new ATOM 262 N LYS A 16 10.486 0.671 -10.555 1.00 2.44 N ATOM 263 CA LYS A 16 11.866 0.315 -10.245 1.00 51.51 C ATOM 264 C LYS A 16 12.523 1.387 -9.381 1.00 65.12 C ATOM 265 O LYS A 16 11.854 2.289 -8.877 1.00 32.42 O ATOM 266 CB LYS A 16 12.666 0.123 -11.535 1.00 44.22 C ATOM 267 CG LYS A 16 11.950 -0.719 -12.576 1.00 35.41 C ATOM 268 CD LYS A 16 12.932 -1.442 -13.482 1.00 45.40 C ATOM 269 CE LYS A 16 13.809 -0.462 -14.247 1.00 3.24 C ATOM 270 NZ LYS A 16 13.000 0.530 -15.008 1.00 32.33 N ATOM 0 H LYS A 16 10.345 1.032 -11.499 1.00 2.44 H new ATOM 0 HA LYS A 16 11.858 -0.621 -9.687 1.00 51.51 H new ATOM 0 HB2 LYS A 16 12.890 1.100 -11.962 1.00 44.22 H new ATOM 0 HB3 LYS A 16 13.620 -0.346 -11.294 1.00 44.22 H new ATOM 0 HG2 LYS A 16 11.310 -1.447 -12.078 1.00 35.41 H new ATOM 0 HG3 LYS A 16 11.301 -0.082 -13.177 1.00 35.41 H new ATOM 0 HD2 LYS A 16 13.559 -2.104 -12.886 1.00 45.40 H new ATOM 0 HD3 LYS A 16 12.385 -2.069 -14.186 1.00 45.40 H new ATOM 0 HE2 LYS A 16 14.463 0.061 -13.549 1.00 3.24 H new ATOM 0 HE3 LYS A 16 14.452 -1.011 -14.935 1.00 3.24 H new ATOM 0 HZ1 LYS A 16 13.612 1.034 -15.681 1.00 32.33 H new ATOM 0 HZ2 LYS A 16 12.246 0.037 -15.527 1.00 32.33 H new ATOM 0 HZ3 LYS A 16 12.577 1.213 -14.347 1.00 32.33 H new