USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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+ -128:sc= 0.154 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0102 X(o=-0.01,f=-0.0096) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0586) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 2.417 6.604 -6.430 1.00 64.50 N ATOM 100 CA LEU A 6 3.759 7.145 -6.240 1.00 35.05 C ATOM 101 C LEU A 6 4.418 7.449 -7.581 1.00 4.44 C ATOM 102 O LEU A 6 5.129 8.444 -7.723 1.00 73.30 O ATOM 103 CB LEU A 6 4.620 6.160 -5.446 1.00 55.35 C ATOM 104 CG LEU A 6 5.331 6.729 -4.218 1.00 60.13 C ATOM 105 CD1 LEU A 6 6.385 7.744 -4.634 1.00 34.21 C ATOM 106 CD2 LEU A 6 4.327 7.360 -3.265 1.00 31.13 C ATOM 0 HA LEU A 6 3.673 8.076 -5.679 1.00 35.05 H new ATOM 0 HB2 LEU A 6 3.987 5.333 -5.124 1.00 55.35 H new ATOM 0 HB3 LEU A 6 5.372 5.744 -6.116 1.00 55.35 H new ATOM 0 HG LEU A 6 5.829 5.910 -3.699 1.00 60.13 H new ATOM 0 HD11 LEU A 6 6.881 8.138 -3.747 1.00 34.21 H new ATOM 0 HD12 LEU A 6 7.121 7.261 -5.277 1.00 34.21 H new ATOM 0 HD13 LEU A 6 5.909 8.561 -5.177 1.00 34.21 H new ATOM 0 HD21 LEU A 6 4.851 7.760 -2.397 1.00 31.13 H new ATOM 0 HD22 LEU A 6 3.800 8.167 -3.774 1.00 31.13 H new ATOM 0 HD23 LEU A 6 3.610 6.606 -2.941 1.00 31.13 H new ATOM 118 N GLY A 7 4.176 6.587 -8.563 1.00 65.40 N ATOM 119 CA GLY A 7 4.753 6.782 -9.881 1.00 32.05 C ATOM 120 C GLY A 7 4.432 8.147 -10.457 1.00 24.21 C ATOM 121 O GLY A 7 5.211 8.697 -11.236 1.00 11.42 O ATOM 0 H GLY A 7 3.591 5.757 -8.470 1.00 65.40 H new ATOM 0 HA2 GLY A 7 5.835 6.661 -9.823 1.00 32.05 H new ATOM 0 HA3 GLY A 7 4.382 6.010 -10.555 1.00 32.05 H new ATOM 125 N ARG A 8 3.283 8.694 -10.075 1.00 72.42 N ATOM 126 CA ARG A 8 2.860 10.001 -10.562 1.00 1.32 C ATOM 127 C ARG A 8 3.592 11.119 -9.824 1.00 64.45 C ATOM 128 O ARG A 8 3.768 12.216 -10.354 1.00 41.02 O ATOM 129 CB ARG A 8 1.349 10.168 -10.392 1.00 10.34 C ATOM 130 CG ARG A 8 0.537 9.052 -11.029 1.00 2.33 C ATOM 131 CD ARG A 8 -0.896 9.046 -10.521 1.00 10.14 C ATOM 132 NE ARG A 8 -1.817 8.455 -11.488 1.00 11.41 N ATOM 133 CZ ARG A 8 -3.109 8.259 -11.248 1.00 23.04 C ATOM 134 NH1 ARG A 8 -3.629 8.605 -10.078 1.00 60.22 N ATOM 135 NH2 ARG A 8 -3.883 7.716 -12.179 1.00 22.15 N ATOM 0 H ARG A 8 2.628 8.252 -9.430 1.00 72.42 H new ATOM 0 HA ARG A 8 3.109 10.064 -11.621 1.00 1.32 H new ATOM 0 HB2 ARG A 8 1.115 10.215 -9.329 1.00 10.34 H new ATOM 0 HB3 ARG A 8 1.046 11.120 -10.827 1.00 10.34 H new ATOM 0 HG2 ARG A 8 0.540 9.172 -12.112 1.00 2.33 H new ATOM 0 HG3 ARG A 8 1.005 8.091 -10.813 1.00 2.33 H new ATOM 0 HD2 ARG A 8 -0.947 8.489 -9.585 1.00 10.14 H new ATOM 0 HD3 ARG A 8 -1.207 10.067 -10.301 1.00 10.14 H new ATOM 0 HE ARG A 8 -1.448 8.177 -12.398 1.00 11.41 H new ATOM 0 HH11 ARG A 8 -3.037 9.023 -9.360 1.00 60.22 H new ATOM 0 HH12 ARG A 8 -4.621 8.454 -9.896 1.00 60.22 H new ATOM 0 HH21 ARG A 8 -3.486 7.449 -13.080 1.00 22.15 H new ATOM 0 HH22 ARG A 8 -4.875 7.566 -11.994 1.00 22.15 H new ATOM 149 N LYS A 9 4.017 10.832 -8.599 1.00 2.04 N ATOM 150 CA LYS A 9 4.731 11.811 -7.787 1.00 62.13 C ATOM 151 C LYS A 9 6.213 11.840 -8.149 1.00 12.22 C ATOM 152 O LYS A 9 6.884 12.858 -7.973 1.00 72.41 O ATOM 153 CB LYS A 9 4.564 11.490 -6.300 1.00 44.33 C ATOM 154 CG LYS A 9 5.442 12.336 -5.394 1.00 22.43 C ATOM 155 CD LYS A 9 5.148 13.817 -5.556 1.00 51.53 C ATOM 156 CE LYS A 9 6.140 14.671 -4.781 1.00 15.05 C ATOM 157 NZ LYS A 9 7.422 14.841 -5.519 1.00 15.11 N ATOM 0 H LYS A 9 3.880 9.929 -8.146 1.00 2.04 H new ATOM 0 HA LYS A 9 4.306 12.794 -7.990 1.00 62.13 H new ATOM 0 HB2 LYS A 9 3.521 11.635 -6.020 1.00 44.33 H new ATOM 0 HB3 LYS A 9 4.794 10.437 -6.136 1.00 44.33 H new ATOM 0 HG2 LYS A 9 5.283 12.044 -4.356 1.00 22.43 H new ATOM 0 HG3 LYS A 9 6.491 12.146 -5.621 1.00 22.43 H new ATOM 0 HD2 LYS A 9 5.185 14.083 -6.612 1.00 51.53 H new ATOM 0 HD3 LYS A 9 4.136 14.028 -5.210 1.00 51.53 H new ATOM 0 HE2 LYS A 9 5.701 15.649 -4.585 1.00 15.05 H new ATOM 0 HE3 LYS A 9 6.337 14.210 -3.813 1.00 15.05 H new ATOM 0 HZ1 LYS A 9 8.216 14.584 -4.899 1.00 15.11 H new ATOM 0 HZ2 LYS A 9 7.424 14.226 -6.358 1.00 15.11 H new ATOM 0 HZ3 LYS A 9 7.522 15.832 -5.817 1.00 15.11 H new ATOM 171 N ILE A 10 6.716 10.720 -8.655 1.00 72.43 N ATOM 172 CA ILE A 10 8.117 10.619 -9.044 1.00 21.03 C ATOM 173 C ILE A 10 8.280 10.753 -10.554 1.00 0.21 C ATOM 174 O ILE A 10 8.843 11.732 -11.043 1.00 55.31 O ATOM 175 CB ILE A 10 8.733 9.283 -8.589 1.00 72.50 C ATOM 176 CG1 ILE A 10 8.455 9.047 -7.103 1.00 11.31 C ATOM 177 CG2 ILE A 10 10.229 9.269 -8.862 1.00 64.43 C ATOM 178 CD1 ILE A 10 8.924 7.698 -6.607 1.00 22.44 C ATOM 0 H ILE A 10 6.174 9.869 -8.805 1.00 72.43 H new ATOM 0 HA ILE A 10 8.641 11.438 -8.551 1.00 21.03 H new ATOM 0 HB ILE A 10 8.272 8.476 -9.158 1.00 72.50 H new ATOM 0 HG12 ILE A 10 8.944 9.829 -6.522 1.00 11.31 H new ATOM 0 HG13 ILE A 10 7.384 9.139 -6.923 1.00 11.31 H new ATOM 0 HG21 ILE A 10 10.650 8.318 -8.535 1.00 64.43 H new ATOM 0 HG22 ILE A 10 10.405 9.395 -9.930 1.00 64.43 H new ATOM 0 HG23 ILE A 10 10.706 10.083 -8.317 1.00 64.43 H new ATOM 0 HD11 ILE A 10 8.694 7.600 -5.546 1.00 22.44 H new ATOM 0 HD12 ILE A 10 8.416 6.909 -7.162 1.00 22.44 H new ATOM 0 HD13 ILE A 10 10.000 7.610 -6.755 1.00 22.44 H new ATOM 190 N ALA A 11 7.782 9.763 -11.288 1.00 2.15 N ATOM 191 CA ALA A 11 7.869 9.772 -12.743 1.00 11.35 C ATOM 192 C ALA A 11 7.054 8.635 -13.348 1.00 72.32 C ATOM 193 O ALA A 11 7.348 7.460 -13.126 1.00 65.24 O ATOM 194 CB ALA A 11 9.322 9.677 -13.185 1.00 55.33 C ATOM 0 H ALA A 11 7.314 8.945 -10.899 1.00 2.15 H new ATOM 0 HA ALA A 11 7.453 10.713 -13.102 1.00 11.35 H new ATOM 0 HB1 ALA A 11 9.372 9.685 -14.274 1.00 55.33 H new ATOM 0 HB2 ALA A 11 9.879 10.527 -12.790 1.00 55.33 H new ATOM 0 HB3 ALA A 11 9.757 8.751 -12.808 1.00 55.33 H new ATOM 200 N HIS A 12 6.027 8.991 -14.114 1.00 31.24 N ATOM 201 CA HIS A 12 5.169 7.999 -14.751 1.00 73.24 C ATOM 202 C HIS A 12 5.998 6.987 -15.536 1.00 22.32 C ATOM 203 O HIS A 12 6.579 7.313 -16.570 1.00 0.41 O ATOM 204 CB HIS A 12 4.166 8.683 -15.681 1.00 12.33 C ATOM 205 CG HIS A 12 2.960 7.847 -15.980 1.00 54.41 C ATOM 206 ND1 HIS A 12 1.690 8.180 -15.558 1.00 32.03 N ATOM 207 CD2 HIS A 12 2.835 6.687 -16.666 1.00 55.31 C ATOM 208 CE1 HIS A 12 0.836 7.260 -15.969 1.00 61.35 C ATOM 209 NE2 HIS A 12 1.505 6.343 -16.645 1.00 24.11 N ATOM 0 H HIS A 12 5.769 9.959 -14.308 1.00 31.24 H new ATOM 0 HA HIS A 12 4.626 7.469 -13.968 1.00 73.24 H new ATOM 0 HB2 HIS A 12 3.845 9.621 -15.228 1.00 12.33 H new ATOM 0 HB3 HIS A 12 4.664 8.935 -16.617 1.00 12.33 H new ATOM 0 HD2 HIS A 12 3.632 6.135 -17.141 1.00 55.31 H new ATOM 0 HE1 HIS A 12 -0.228 7.258 -15.784 1.00 61.35 H new ATOM 0 HE2 HIS A 12 1.100 5.514 -17.081 1.00 24.11 H new ATOM 217 N GLY A 13 6.049 5.756 -15.035 1.00 64.35 N ATOM 218 CA GLY A 13 6.811 4.715 -15.702 1.00 11.35 C ATOM 219 C GLY A 13 8.213 4.575 -15.142 1.00 73.41 C ATOM 220 O GLY A 13 9.121 4.113 -15.833 1.00 22.02 O ATOM 0 H GLY A 13 5.577 5.461 -14.180 1.00 64.35 H new ATOM 0 HA2 GLY A 13 6.287 3.765 -15.603 1.00 11.35 H new ATOM 0 HA3 GLY A 13 6.869 4.937 -16.768 1.00 11.35 H new ATOM 224 N VAL A 14 8.390 4.975 -13.887 1.00 63.10 N ATOM 225 CA VAL A 14 9.692 4.892 -13.235 1.00 32.30 C ATOM 226 C VAL A 14 9.811 3.617 -12.407 1.00 0.32 C ATOM 227 O VAL A 14 10.512 3.584 -11.395 1.00 52.11 O ATOM 228 CB VAL A 14 9.942 6.108 -12.324 1.00 11.20 C ATOM 229 CG1 VAL A 14 9.073 6.030 -11.078 1.00 23.33 C ATOM 230 CG2 VAL A 14 11.414 6.201 -11.953 1.00 2.52 C ATOM 0 H VAL A 14 7.649 5.360 -13.301 1.00 63.10 H new ATOM 0 HA VAL A 14 10.442 4.880 -14.026 1.00 32.30 H new ATOM 0 HB VAL A 14 9.671 7.011 -12.870 1.00 11.20 H new ATOM 0 HG11 VAL A 14 9.264 6.898 -10.447 1.00 23.33 H new ATOM 0 HG12 VAL A 14 8.022 6.016 -11.368 1.00 23.33 H new ATOM 0 HG13 VAL A 14 9.310 5.120 -10.526 1.00 23.33 H new ATOM 0 HG21 VAL A 14 11.573 7.066 -11.309 1.00 2.52 H new ATOM 0 HG22 VAL A 14 11.714 5.296 -11.425 1.00 2.52 H new ATOM 0 HG23 VAL A 14 12.011 6.308 -12.858 1.00 2.52 H new ATOM 240 N LYS A 15 9.122 2.568 -12.843 1.00 41.20 N ATOM 241 CA LYS A 15 9.151 1.289 -12.144 1.00 60.11 C ATOM 242 C LYS A 15 10.587 0.842 -11.887 1.00 75.30 C ATOM 243 O LYS A 15 10.865 0.143 -10.912 1.00 42.22 O ATOM 244 CB LYS A 15 8.411 0.224 -12.957 1.00 25.44 C ATOM 245 CG LYS A 15 8.942 0.060 -14.370 1.00 63.52 C ATOM 246 CD LYS A 15 7.977 -0.727 -15.241 1.00 32.24 C ATOM 247 CE LYS A 15 8.243 -0.494 -16.720 1.00 1.11 C ATOM 248 NZ LYS A 15 7.086 -0.903 -17.563 1.00 71.30 N ATOM 0 H LYS A 15 8.536 2.579 -13.678 1.00 41.20 H new ATOM 0 HA LYS A 15 8.652 1.416 -11.183 1.00 60.11 H new ATOM 0 HB2 LYS A 15 8.482 -0.732 -12.438 1.00 25.44 H new ATOM 0 HB3 LYS A 15 7.353 0.484 -13.003 1.00 25.44 H new ATOM 0 HG2 LYS A 15 9.114 1.042 -14.811 1.00 63.52 H new ATOM 0 HG3 LYS A 15 9.905 -0.449 -14.341 1.00 63.52 H new ATOM 0 HD2 LYS A 15 8.068 -1.790 -15.017 1.00 32.24 H new ATOM 0 HD3 LYS A 15 6.953 -0.438 -15.005 1.00 32.24 H new ATOM 0 HE2 LYS A 15 8.460 0.561 -16.888 1.00 1.11 H new ATOM 0 HE3 LYS A 15 9.128 -1.053 -17.022 1.00 1.11 H new ATOM 0 HZ1 LYS A 15 7.307 -0.728 -18.564 1.00 71.30 H new ATOM 0 HZ2 LYS A 15 6.895 -1.915 -17.422 1.00 71.30 H new ATOM 0 HZ3 LYS A 15 6.247 -0.351 -17.292 1.00 71.30 H new ATOM 262 N LYS A 16 11.495 1.250 -12.767 1.00 30.34 N ATOM 263 CA LYS A 16 12.903 0.894 -12.634 1.00 72.11 C ATOM 264 C LYS A 16 13.553 1.664 -11.489 1.00 42.15 C ATOM 265 O LYS A 16 12.870 2.319 -10.702 1.00 40.42 O ATOM 266 CB LYS A 16 13.647 1.177 -13.941 1.00 52.12 C ATOM 267 CG LYS A 16 12.981 0.570 -15.164 1.00 13.21 C ATOM 268 CD LYS A 16 13.991 -0.124 -16.062 1.00 52.23 C ATOM 269 CE LYS A 16 14.963 0.870 -16.680 1.00 31.24 C ATOM 270 NZ LYS A 16 14.307 1.719 -17.712 1.00 41.12 N ATOM 0 H LYS A 16 11.281 1.828 -13.580 1.00 30.34 H new ATOM 0 HA LYS A 16 12.964 -0.171 -12.412 1.00 72.11 H new ATOM 0 HB2 LYS A 16 13.726 2.255 -14.078 1.00 52.12 H new ATOM 0 HB3 LYS A 16 14.663 0.791 -13.862 1.00 52.12 H new ATOM 0 HG2 LYS A 16 12.221 -0.145 -14.848 1.00 13.21 H new ATOM 0 HG3 LYS A 16 12.469 1.351 -15.726 1.00 13.21 H new ATOM 0 HD2 LYS A 16 14.544 -0.865 -15.485 1.00 52.23 H new ATOM 0 HD3 LYS A 16 13.468 -0.662 -16.852 1.00 52.23 H new ATOM 0 HE2 LYS A 16 15.379 1.505 -15.898 1.00 31.24 H new ATOM 0 HE3 LYS A 16 15.797 0.331 -17.130 1.00 31.24 H new ATOM 0 HZ1 LYS A 16 15.029 2.274 -18.215 1.00 41.12 H new ATOM 0 HZ2 LYS A 16 13.802 1.113 -18.390 1.00 41.12 H new ATOM 0 HZ3 LYS A 16 13.632 2.364 -17.253 1.00 41.12 H new