USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 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 5 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0589) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 3.858 -1.708 -1.736 1.00 51.22 N ATOM 26 CA LEU A 2 5.180 -2.321 -1.799 1.00 44.53 C ATOM 27 C LEU A 2 6.183 -1.384 -2.465 1.00 3.20 C ATOM 28 O LEU A 2 7.392 -1.613 -2.413 1.00 72.25 O ATOM 29 CB LEU A 2 5.115 -3.643 -2.565 1.00 22.55 C ATOM 30 CG LEU A 2 4.855 -3.537 -4.068 1.00 32.35 C ATOM 31 CD1 LEU A 2 5.525 -4.684 -4.808 1.00 32.53 C ATOM 32 CD2 LEU A 2 3.360 -3.519 -4.350 1.00 34.02 C ATOM 0 HA LEU A 2 5.512 -2.515 -0.779 1.00 44.53 H new ATOM 0 HB2 LEU A 2 6.056 -4.173 -2.416 1.00 22.55 H new ATOM 0 HB3 LEU A 2 4.330 -4.257 -2.123 1.00 22.55 H new ATOM 0 HG LEU A 2 5.284 -2.601 -4.426 1.00 32.35 H new ATOM 0 HD11 LEU A 2 5.329 -4.592 -5.876 1.00 32.53 H new ATOM 0 HD12 LEU A 2 6.600 -4.652 -4.632 1.00 32.53 H new ATOM 0 HD13 LEU A 2 5.127 -5.632 -4.447 1.00 32.53 H new ATOM 0 HD21 LEU A 2 3.193 -3.443 -5.425 1.00 34.02 H new ATOM 0 HD22 LEU A 2 2.908 -4.438 -3.977 1.00 34.02 H new ATOM 0 HD23 LEU A 2 2.906 -2.663 -3.851 1.00 34.02 H new ATOM 44 N PHE A 3 5.674 -0.326 -3.088 1.00 60.21 N ATOM 45 CA PHE A 3 6.525 0.647 -3.763 1.00 61.30 C ATOM 46 C PHE A 3 6.316 2.044 -3.188 1.00 12.35 C ATOM 47 O PHE A 3 7.275 2.742 -2.858 1.00 23.44 O ATOM 48 CB PHE A 3 6.236 0.653 -5.266 1.00 3.04 C ATOM 49 CG PHE A 3 6.957 -0.428 -6.019 1.00 73.31 C ATOM 50 CD1 PHE A 3 6.255 -1.477 -6.592 1.00 23.12 C ATOM 51 CD2 PHE A 3 8.335 -0.396 -6.155 1.00 41.22 C ATOM 52 CE1 PHE A 3 6.916 -2.474 -7.285 1.00 11.31 C ATOM 53 CE2 PHE A 3 9.001 -1.389 -6.848 1.00 23.44 C ATOM 54 CZ PHE A 3 8.290 -2.429 -7.414 1.00 64.21 C ATOM 0 H PHE A 3 4.676 -0.121 -3.139 1.00 60.21 H new ATOM 0 HA PHE A 3 7.564 0.358 -3.601 1.00 61.30 H new ATOM 0 HB2 PHE A 3 5.163 0.540 -5.422 1.00 3.04 H new ATOM 0 HB3 PHE A 3 6.518 1.622 -5.678 1.00 3.04 H new ATOM 0 HD1 PHE A 3 5.180 -1.516 -6.496 1.00 23.12 H new ATOM 0 HD2 PHE A 3 8.896 0.415 -5.714 1.00 41.22 H new ATOM 0 HE1 PHE A 3 6.358 -3.287 -7.725 1.00 11.31 H new ATOM 0 HE2 PHE A 3 10.076 -1.352 -6.947 1.00 23.44 H new ATOM 0 HZ PHE A 3 8.808 -3.206 -7.957 1.00 64.21 H new ATOM 64 N ASP A 4 5.055 2.447 -3.071 1.00 21.52 N ATOM 65 CA ASP A 4 4.718 3.760 -2.535 1.00 3.40 C ATOM 66 C ASP A 4 5.421 4.000 -1.202 1.00 41.34 C ATOM 67 O ASP A 4 6.013 5.057 -0.982 1.00 23.13 O ATOM 68 CB ASP A 4 3.205 3.890 -2.358 1.00 34.20 C ATOM 69 CG ASP A 4 2.715 5.307 -2.581 1.00 13.01 C ATOM 70 OD1 ASP A 4 2.271 5.611 -3.708 1.00 24.30 O ATOM 71 OD2 ASP A 4 2.775 6.113 -1.629 1.00 25.14 O ATOM 0 H ASP A 4 4.249 1.882 -3.340 1.00 21.52 H new ATOM 0 HA ASP A 4 5.058 4.513 -3.246 1.00 3.40 H new ATOM 0 HB2 ASP A 4 2.702 3.221 -3.056 1.00 34.20 H new ATOM 0 HB3 ASP A 4 2.931 3.568 -1.353 1.00 34.20 H new ATOM 76 N LYS A 5 5.351 3.013 -0.316 1.00 74.11 N ATOM 77 CA LYS A 5 5.980 3.115 0.995 1.00 13.14 C ATOM 78 C LYS A 5 7.444 3.521 0.866 1.00 24.31 C ATOM 79 O LYS A 5 7.991 4.193 1.741 1.00 23.31 O ATOM 80 CB LYS A 5 5.872 1.783 1.740 1.00 22.35 C ATOM 81 CG LYS A 5 4.442 1.362 2.031 1.00 20.12 C ATOM 82 CD LYS A 5 3.692 2.433 2.805 1.00 0.11 C ATOM 83 CE LYS A 5 2.848 3.300 1.883 1.00 64.44 C ATOM 84 NZ LYS A 5 2.900 4.736 2.271 1.00 51.44 N ATOM 0 H LYS A 5 4.864 2.132 -0.482 1.00 74.11 H new ATOM 0 HA LYS A 5 5.457 3.885 1.562 1.00 13.14 H new ATOM 0 HB2 LYS A 5 6.357 1.006 1.150 1.00 22.35 H new ATOM 0 HB3 LYS A 5 6.418 1.857 2.680 1.00 22.35 H new ATOM 0 HG2 LYS A 5 3.924 1.159 1.094 1.00 20.12 H new ATOM 0 HG3 LYS A 5 4.444 0.433 2.602 1.00 20.12 H new ATOM 0 HD2 LYS A 5 3.051 1.963 3.551 1.00 0.11 H new ATOM 0 HD3 LYS A 5 4.403 3.059 3.344 1.00 0.11 H new ATOM 0 HE2 LYS A 5 3.199 3.188 0.857 1.00 64.44 H new ATOM 0 HE3 LYS A 5 1.814 2.955 1.906 1.00 64.44 H new ATOM 0 HZ1 LYS A 5 2.066 5.228 1.893 1.00 51.44 H new ATOM 0 HZ2 LYS A 5 2.908 4.815 3.308 1.00 51.44 H new ATOM 0 HZ3 LYS A 5 3.763 5.169 1.884 1.00 51.44 H new ATOM 98 N ILE A 6 8.073 3.110 -0.230 1.00 31.50 N ATOM 99 CA ILE A 6 9.473 3.433 -0.474 1.00 21.13 C ATOM 100 C ILE A 6 9.610 4.753 -1.225 1.00 72.33 C ATOM 101 O ILE A 6 10.537 5.524 -0.981 1.00 44.53 O ATOM 102 CB ILE A 6 10.176 2.322 -1.277 1.00 53.51 C ATOM 103 CG1 ILE A 6 10.135 1.001 -0.506 1.00 53.43 C ATOM 104 CG2 ILE A 6 11.612 2.719 -1.584 1.00 22.32 C ATOM 105 CD1 ILE A 6 8.857 0.219 -0.715 1.00 51.33 C ATOM 0 H ILE A 6 7.635 2.552 -0.963 1.00 31.50 H new ATOM 0 HA ILE A 6 9.951 3.522 0.502 1.00 21.13 H new ATOM 0 HB ILE A 6 9.648 2.186 -2.221 1.00 53.51 H new ATOM 0 HG12 ILE A 6 10.982 0.386 -0.810 1.00 53.43 H new ATOM 0 HG13 ILE A 6 10.256 1.206 0.558 1.00 53.43 H new ATOM 0 HG21 ILE A 6 12.096 1.924 -2.152 1.00 22.32 H new ATOM 0 HG22 ILE A 6 11.618 3.638 -2.169 1.00 22.32 H new ATOM 0 HG23 ILE A 6 12.153 2.879 -0.651 1.00 22.32 H new ATOM 0 HD11 ILE A 6 8.898 -0.705 -0.139 1.00 51.33 H new ATOM 0 HD12 ILE A 6 8.007 0.816 -0.384 1.00 51.33 H new ATOM 0 HD13 ILE A 6 8.744 -0.018 -1.773 1.00 51.33 H new ATOM 117 N ARG A 7 8.679 5.006 -2.139 1.00 53.11 N ATOM 118 CA ARG A 7 8.695 6.233 -2.926 1.00 54.22 C ATOM 119 C ARG A 7 8.855 7.455 -2.026 1.00 31.43 C ATOM 120 O ARG A 7 9.715 8.302 -2.262 1.00 5.13 O ATOM 121 CB ARG A 7 7.408 6.356 -3.745 1.00 65.54 C ATOM 122 CG ARG A 7 7.628 6.235 -5.245 1.00 34.13 C ATOM 123 CD ARG A 7 7.851 4.789 -5.660 1.00 44.45 C ATOM 124 NE ARG A 7 7.505 4.563 -7.061 1.00 33.31 N ATOM 125 CZ ARG A 7 8.299 4.883 -8.076 1.00 3.31 C ATOM 126 NH1 ARG A 7 9.480 5.441 -7.847 1.00 42.02 N ATOM 127 NH2 ARG A 7 7.913 4.646 -9.323 1.00 64.40 N ATOM 0 H ARG A 7 7.904 4.378 -2.353 1.00 53.11 H new ATOM 0 HA ARG A 7 9.547 6.188 -3.604 1.00 54.22 H new ATOM 0 HB2 ARG A 7 6.708 5.584 -3.425 1.00 65.54 H new ATOM 0 HB3 ARG A 7 6.941 7.317 -3.531 1.00 65.54 H new ATOM 0 HG2 ARG A 7 6.764 6.638 -5.774 1.00 34.13 H new ATOM 0 HG3 ARG A 7 8.489 6.836 -5.537 1.00 34.13 H new ATOM 0 HD2 ARG A 7 8.895 4.522 -5.497 1.00 44.45 H new ATOM 0 HD3 ARG A 7 7.251 4.134 -5.028 1.00 44.45 H new ATOM 0 HE ARG A 7 6.603 4.136 -7.271 1.00 33.31 H new ATOM 0 HH11 ARG A 7 9.780 5.625 -6.890 1.00 42.02 H new ATOM 0 HH12 ARG A 7 10.088 5.686 -8.628 1.00 42.02 H new ATOM 0 HH21 ARG A 7 7.005 4.217 -9.503 1.00 64.40 H new ATOM 0 HH22 ARG A 7 8.524 4.892 -10.102 1.00 64.40 H new ATOM 141 N GLN A 8 8.020 7.537 -0.995 1.00 22.02 N ATOM 142 CA GLN A 8 8.069 8.655 -0.060 1.00 41.34 C ATOM 143 C GLN A 8 9.480 8.848 0.485 1.00 63.22 C ATOM 144 O GLN A 8 9.864 9.953 0.867 1.00 51.40 O ATOM 145 CB GLN A 8 7.091 8.427 1.093 1.00 32.41 C ATOM 146 CG GLN A 8 7.580 7.412 2.114 1.00 3.20 C ATOM 147 CD GLN A 8 6.604 7.218 3.258 1.00 65.33 C ATOM 148 OE1 GLN A 8 5.498 7.758 3.244 1.00 43.41 O ATOM 149 NE2 GLN A 8 7.010 6.442 4.257 1.00 54.24 N ATOM 0 H GLN A 8 7.302 6.843 -0.786 1.00 22.02 H new ATOM 0 HA GLN A 8 7.781 9.558 -0.598 1.00 41.34 H new ATOM 0 HB2 GLN A 8 6.908 9.376 1.596 1.00 32.41 H new ATOM 0 HB3 GLN A 8 6.136 8.091 0.688 1.00 32.41 H new ATOM 0 HG2 GLN A 8 7.748 6.456 1.618 1.00 3.20 H new ATOM 0 HG3 GLN A 8 8.541 7.737 2.513 1.00 3.20 H new ATOM 0 HE21 GLN A 8 7.936 6.014 4.227 1.00 54.24 H new ATOM 0 HE22 GLN A 8 6.396 6.274 5.054 1.00 54.24 H new ATOM 158 N VAL A 9 10.250 7.764 0.518 1.00 15.22 N ATOM 159 CA VAL A 9 11.619 7.814 1.016 1.00 20.10 C ATOM 160 C VAL A 9 12.582 8.283 -0.069 1.00 74.43 C ATOM 161 O VAL A 9 13.589 8.931 0.218 1.00 74.42 O ATOM 162 CB VAL A 9 12.078 6.438 1.535 1.00 50.14 C ATOM 163 CG1 VAL A 9 13.407 6.046 0.906 1.00 55.31 C ATOM 164 CG2 VAL A 9 12.179 6.448 3.052 1.00 23.14 C ATOM 0 H VAL A 9 9.948 6.841 0.206 1.00 15.22 H new ATOM 0 HA VAL A 9 11.630 8.527 1.840 1.00 20.10 H new ATOM 0 HB VAL A 9 11.335 5.694 1.248 1.00 50.14 H new ATOM 0 HG11 VAL A 9 13.715 5.071 1.285 1.00 55.31 H new ATOM 0 HG12 VAL A 9 13.296 5.996 -0.177 1.00 55.31 H new ATOM 0 HG13 VAL A 9 14.163 6.789 1.160 1.00 55.31 H new ATOM 0 HG21 VAL A 9 12.504 5.468 3.401 1.00 23.14 H new ATOM 0 HG22 VAL A 9 12.901 7.203 3.364 1.00 23.14 H new ATOM 0 HG23 VAL A 9 11.204 6.680 3.480 1.00 23.14 H new ATOM 174 N ILE A 10 12.265 7.951 -1.316 1.00 51.45 N ATOM 175 CA ILE A 10 13.101 8.340 -2.445 1.00 41.03 C ATOM 176 C ILE A 10 13.197 9.857 -2.562 1.00 14.50 C ATOM 177 O ILE A 10 14.287 10.426 -2.515 1.00 44.44 O ATOM 178 CB ILE A 10 12.561 7.768 -3.769 1.00 63.43 C ATOM 179 CG1 ILE A 10 12.318 6.263 -3.638 1.00 64.31 C ATOM 180 CG2 ILE A 10 13.531 8.056 -4.906 1.00 11.25 C ATOM 181 CD1 ILE A 10 11.896 5.604 -4.932 1.00 72.34 C ATOM 0 H ILE A 10 11.436 7.414 -1.570 1.00 51.45 H new ATOM 0 HA ILE A 10 14.093 7.929 -2.258 1.00 41.03 H new ATOM 0 HB ILE A 10 11.611 8.252 -3.996 1.00 63.43 H new ATOM 0 HG12 ILE A 10 13.229 5.786 -3.277 1.00 64.31 H new ATOM 0 HG13 ILE A 10 11.549 6.092 -2.885 1.00 64.31 H new ATOM 0 HG21 ILE A 10 13.135 7.645 -5.835 1.00 11.25 H new ATOM 0 HG22 ILE A 10 13.659 9.133 -5.011 1.00 11.25 H new ATOM 0 HG23 ILE A 10 14.495 7.596 -4.688 1.00 11.25 H new ATOM 0 HD11 ILE A 10 11.742 4.538 -4.764 1.00 72.34 H new ATOM 0 HD12 ILE A 10 10.968 6.054 -5.284 1.00 72.34 H new ATOM 0 HD13 ILE A 10 12.674 5.744 -5.682 1.00 72.34 H new ATOM 193 N ARG A 11 12.047 10.507 -2.712 1.00 1.40 N ATOM 194 CA ARG A 11 12.001 11.959 -2.834 1.00 53.45 C ATOM 195 C ARG A 11 12.800 12.429 -4.047 1.00 20.54 C ATOM 196 O ARG A 11 13.362 13.524 -4.048 1.00 13.23 O ATOM 197 CB ARG A 11 12.545 12.617 -1.565 1.00 44.23 C ATOM 198 CG ARG A 11 11.781 12.239 -0.307 1.00 65.50 C ATOM 199 CD ARG A 11 10.290 12.492 -0.463 1.00 62.33 C ATOM 200 NE ARG A 11 10.006 13.873 -0.842 1.00 3.44 N ATOM 201 CZ ARG A 11 8.826 14.457 -0.663 1.00 23.30 C ATOM 202 NH1 ARG A 11 7.826 13.782 -0.114 1.00 72.20 N ATOM 203 NH2 ARG A 11 8.645 15.718 -1.033 1.00 65.03 N ATOM 0 H ARG A 11 11.135 10.051 -2.752 1.00 1.40 H new ATOM 0 HA ARG A 11 10.960 12.254 -2.970 1.00 53.45 H new ATOM 0 HB2 ARG A 11 13.592 12.339 -1.442 1.00 44.23 H new ATOM 0 HB3 ARG A 11 12.515 13.700 -1.686 1.00 44.23 H new ATOM 0 HG2 ARG A 11 11.951 11.187 -0.080 1.00 65.50 H new ATOM 0 HG3 ARG A 11 12.162 12.813 0.538 1.00 65.50 H new ATOM 0 HD2 ARG A 11 9.885 11.818 -1.218 1.00 62.33 H new ATOM 0 HD3 ARG A 11 9.783 12.262 0.474 1.00 62.33 H new ATOM 0 HE ARG A 11 10.755 14.420 -1.268 1.00 3.44 H new ATOM 0 HH11 ARG A 11 7.962 12.812 0.172 1.00 72.20 H new ATOM 0 HH12 ARG A 11 6.921 14.232 0.023 1.00 72.20 H new ATOM 0 HH21 ARG A 11 9.412 16.241 -1.456 1.00 65.03 H new ATOM 0 HH22 ARG A 11 7.739 16.165 -0.895 1.00 65.03 H new ATOM 217 N LYS A 12 12.847 11.592 -5.078 1.00 24.45 N ATOM 218 CA LYS A 12 13.577 11.919 -6.297 1.00 12.32 C ATOM 219 C LYS A 12 12.756 11.566 -7.533 1.00 63.12 C ATOM 220 O LYS A 12 12.511 12.415 -8.391 1.00 23.50 O ATOM 221 CB LYS A 12 14.915 11.177 -6.330 1.00 52.23 C ATOM 222 CG LYS A 12 16.072 11.985 -5.770 1.00 25.03 C ATOM 223 CD LYS A 12 16.191 11.818 -4.264 1.00 43.21 C ATOM 224 CE LYS A 12 17.567 12.231 -3.764 1.00 64.25 C ATOM 225 NZ LYS A 12 17.591 12.408 -2.286 1.00 74.01 N ATOM 0 H LYS A 12 12.388 10.681 -5.093 1.00 24.45 H new ATOM 0 HA LYS A 12 13.765 12.993 -6.302 1.00 12.32 H new ATOM 0 HB2 LYS A 12 14.821 10.251 -5.763 1.00 52.23 H new ATOM 0 HB3 LYS A 12 15.141 10.899 -7.359 1.00 52.23 H new ATOM 0 HG2 LYS A 12 17.001 11.671 -6.246 1.00 25.03 H new ATOM 0 HG3 LYS A 12 15.931 13.039 -6.010 1.00 25.03 H new ATOM 0 HD2 LYS A 12 15.428 12.418 -3.769 1.00 43.21 H new ATOM 0 HD3 LYS A 12 16.002 10.778 -3.996 1.00 43.21 H new ATOM 0 HE2 LYS A 12 18.299 11.476 -4.051 1.00 64.25 H new ATOM 0 HE3 LYS A 12 17.864 13.163 -4.246 1.00 64.25 H new ATOM 0 HZ1 LYS A 12 18.546 12.689 -1.986 1.00 74.01 H new ATOM 0 HZ2 LYS A 12 16.911 13.146 -2.014 1.00 74.01 H new ATOM 0 HZ3 LYS A 12 17.333 11.512 -1.825 1.00 74.01 H new