USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 128 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 1 LYS N :NH3+ -121:sc= 0.0238 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.189 1.001 0.368 1.00 54.31 N ATOM 2 CA LYS A 1 2.413 0.408 -0.945 1.00 35.52 C ATOM 3 C LYS A 1 3.525 -0.635 -0.888 1.00 14.10 C ATOM 4 O LYS A 1 4.457 -0.519 -0.092 1.00 34.01 O ATOM 5 CB LYS A 1 2.767 1.492 -1.964 1.00 44.42 C ATOM 6 CG LYS A 1 2.374 1.141 -3.388 1.00 72.14 C ATOM 7 CD LYS A 1 0.898 1.401 -3.639 1.00 50.55 C ATOM 8 CE LYS A 1 0.490 0.987 -5.045 1.00 31.32 C ATOM 9 NZ LYS A 1 -0.942 0.585 -5.111 1.00 35.35 N ATOM 0 H1 LYS A 1 1.204 0.838 0.659 1.00 54.31 H new ATOM 0 H2 LYS A 1 2.831 0.565 1.060 1.00 54.31 H new ATOM 0 H3 LYS A 1 2.372 2.024 0.323 1.00 54.31 H new ATOM 0 HA LYS A 1 1.492 -0.085 -1.255 1.00 35.52 H new ATOM 0 HB2 LYS A 1 2.274 2.421 -1.679 1.00 44.42 H new ATOM 0 HB3 LYS A 1 3.841 1.676 -1.927 1.00 44.42 H new ATOM 0 HG2 LYS A 1 2.972 1.727 -4.086 1.00 72.14 H new ATOM 0 HG3 LYS A 1 2.597 0.092 -3.580 1.00 72.14 H new ATOM 0 HD2 LYS A 1 0.302 0.853 -2.910 1.00 50.55 H new ATOM 0 HD3 LYS A 1 0.684 2.460 -3.494 1.00 50.55 H new ATOM 0 HE2 LYS A 1 0.667 1.814 -5.733 1.00 31.32 H new ATOM 0 HE3 LYS A 1 1.116 0.158 -5.375 1.00 31.32 H new ATOM 0 HZ1 LYS A 1 -1.181 0.310 -6.085 1.00 35.35 H new ATOM 0 HZ2 LYS A 1 -1.106 -0.220 -4.474 1.00 35.35 H new ATOM 0 HZ3 LYS A 1 -1.541 1.384 -4.820 1.00 35.35 H new ATOM 23 N ARG A 2 3.421 -1.651 -1.738 1.00 32.31 N ATOM 24 CA ARG A 2 4.418 -2.714 -1.784 1.00 2.40 C ATOM 25 C ARG A 2 5.552 -2.354 -2.740 1.00 74.13 C ATOM 26 O ARG A 2 5.342 -2.227 -3.947 1.00 13.10 O ATOM 27 CB ARG A 2 3.771 -4.031 -2.215 1.00 65.21 C ATOM 28 CG ARG A 2 2.752 -4.563 -1.221 1.00 54.14 C ATOM 29 CD ARG A 2 3.419 -5.360 -0.111 1.00 54.13 C ATOM 30 NE ARG A 2 2.569 -6.446 0.369 1.00 70.42 N ATOM 31 CZ ARG A 2 2.844 -7.173 1.447 1.00 53.25 C ATOM 32 NH1 ARG A 2 3.939 -6.929 2.153 1.00 61.34 N ATOM 33 NH2 ARG A 2 2.021 -8.145 1.820 1.00 3.22 N ATOM 0 H ARG A 2 2.656 -1.761 -2.404 1.00 32.31 H new ATOM 0 HA ARG A 2 4.833 -2.832 -0.783 1.00 2.40 H new ATOM 0 HB2 ARG A 2 3.284 -3.888 -3.180 1.00 65.21 H new ATOM 0 HB3 ARG A 2 4.551 -4.779 -2.359 1.00 65.21 H new ATOM 0 HG2 ARG A 2 2.195 -3.731 -0.789 1.00 54.14 H new ATOM 0 HG3 ARG A 2 2.031 -5.194 -1.740 1.00 54.14 H new ATOM 0 HD2 ARG A 2 4.361 -5.771 -0.475 1.00 54.13 H new ATOM 0 HD3 ARG A 2 3.660 -4.695 0.718 1.00 54.13 H new ATOM 0 HE ARG A 2 1.718 -6.658 -0.151 1.00 70.42 H new ATOM 0 HH11 ARG A 2 4.573 -6.182 1.869 1.00 61.34 H new ATOM 0 HH12 ARG A 2 4.148 -7.488 2.980 1.00 61.34 H new ATOM 0 HH21 ARG A 2 1.177 -8.334 1.279 1.00 3.22 H new ATOM 0 HH22 ARG A 2 2.232 -8.703 2.647 1.00 3.22 H new ATOM 47 N ILE A 3 6.751 -2.191 -2.193 1.00 23.30 N ATOM 48 CA ILE A 3 7.917 -1.847 -2.997 1.00 61.14 C ATOM 49 C ILE A 3 8.744 -3.086 -3.325 1.00 1.30 C ATOM 50 O ILE A 3 9.730 -3.011 -4.058 1.00 4.01 O ATOM 51 CB ILE A 3 8.813 -0.820 -2.280 1.00 21.43 C ATOM 52 CG1 ILE A 3 8.821 -1.084 -0.772 1.00 43.45 C ATOM 53 CG2 ILE A 3 8.337 0.594 -2.573 1.00 44.53 C ATOM 54 CD1 ILE A 3 9.258 -2.485 -0.406 1.00 51.21 C ATOM 0 H ILE A 3 6.941 -2.292 -1.196 1.00 23.30 H new ATOM 0 HA ILE A 3 7.543 -1.407 -3.922 1.00 61.14 H new ATOM 0 HB ILE A 3 9.832 -0.924 -2.654 1.00 21.43 H new ATOM 0 HG12 ILE A 3 9.485 -0.367 -0.289 1.00 43.45 H new ATOM 0 HG13 ILE A 3 7.821 -0.909 -0.375 1.00 43.45 H new ATOM 0 HG21 ILE A 3 8.980 1.308 -2.059 1.00 44.53 H new ATOM 0 HG22 ILE A 3 8.377 0.776 -3.647 1.00 44.53 H new ATOM 0 HG23 ILE A 3 7.311 0.712 -2.223 1.00 44.53 H new ATOM 0 HD11 ILE A 3 9.240 -2.600 0.678 1.00 51.21 H new ATOM 0 HD12 ILE A 3 8.580 -3.208 -0.859 1.00 51.21 H new ATOM 0 HD13 ILE A 3 10.270 -2.658 -0.772 1.00 51.21 H new ATOM 66 N VAL A 4 8.334 -4.226 -2.778 1.00 43.11 N ATOM 67 CA VAL A 4 9.035 -5.482 -3.014 1.00 62.43 C ATOM 68 C VAL A 4 9.105 -5.801 -4.503 1.00 64.05 C ATOM 69 O VAL A 4 10.016 -6.493 -4.957 1.00 42.02 O ATOM 70 CB VAL A 4 8.352 -6.652 -2.282 1.00 30.43 C ATOM 71 CG1 VAL A 4 6.933 -6.848 -2.795 1.00 24.34 C ATOM 72 CG2 VAL A 4 9.166 -7.928 -2.440 1.00 51.33 C ATOM 0 H VAL A 4 7.520 -4.305 -2.168 1.00 43.11 H new ATOM 0 HA VAL A 4 10.045 -5.359 -2.624 1.00 62.43 H new ATOM 0 HB VAL A 4 8.299 -6.412 -1.220 1.00 30.43 H new ATOM 0 HG11 VAL A 4 6.466 -7.679 -2.266 1.00 24.34 H new ATOM 0 HG12 VAL A 4 6.356 -5.939 -2.624 1.00 24.34 H new ATOM 0 HG13 VAL A 4 6.959 -7.066 -3.863 1.00 24.34 H new ATOM 0 HG21 VAL A 4 8.668 -8.744 -1.916 1.00 51.33 H new ATOM 0 HG22 VAL A 4 9.253 -8.175 -3.498 1.00 51.33 H new ATOM 0 HG23 VAL A 4 10.160 -7.780 -2.019 1.00 51.33 H new ATOM 82 N GLN A 5 8.138 -5.291 -5.258 1.00 74.04 N ATOM 83 CA GLN A 5 8.090 -5.522 -6.697 1.00 50.13 C ATOM 84 C GLN A 5 9.212 -4.771 -7.407 1.00 21.05 C ATOM 85 O GLN A 5 9.649 -5.165 -8.488 1.00 23.32 O ATOM 86 CB GLN A 5 6.735 -5.089 -7.260 1.00 42.41 C ATOM 87 CG GLN A 5 6.340 -3.673 -6.872 1.00 40.25 C ATOM 88 CD GLN A 5 5.092 -3.198 -7.590 1.00 70.12 C ATOM 89 OE1 GLN A 5 4.014 -3.770 -7.429 1.00 73.43 O ATOM 90 NE2 GLN A 5 5.232 -2.146 -8.388 1.00 52.03 N ATOM 0 H GLN A 5 7.377 -4.715 -4.898 1.00 74.04 H new ATOM 0 HA GLN A 5 8.224 -6.589 -6.872 1.00 50.13 H new ATOM 0 HB2 GLN A 5 6.761 -5.165 -8.347 1.00 42.41 H new ATOM 0 HB3 GLN A 5 5.968 -5.780 -6.911 1.00 42.41 H new ATOM 0 HG2 GLN A 5 6.175 -3.628 -5.796 1.00 40.25 H new ATOM 0 HG3 GLN A 5 7.164 -2.996 -7.097 1.00 40.25 H new ATOM 0 HE21 GLN A 5 6.145 -1.703 -8.492 1.00 52.03 H new ATOM 0 HE22 GLN A 5 4.427 -1.781 -8.897 1.00 52.03 H new ATOM 99 N ARG A 6 9.674 -3.687 -6.791 1.00 34.41 N ATOM 100 CA ARG A 6 10.744 -2.880 -7.364 1.00 72.44 C ATOM 101 C ARG A 6 12.080 -3.613 -7.284 1.00 71.24 C ATOM 102 O ARG A 6 12.982 -3.369 -8.086 1.00 51.32 O ATOM 103 CB ARG A 6 10.843 -1.537 -6.640 1.00 13.23 C ATOM 104 CG ARG A 6 9.581 -0.695 -6.743 1.00 4.04 C ATOM 105 CD ARG A 6 9.563 0.128 -8.022 1.00 24.55 C ATOM 106 NE ARG A 6 10.392 1.326 -7.913 1.00 75.45 N ATOM 107 CZ ARG A 6 10.637 2.143 -8.931 1.00 43.31 C ATOM 108 NH1 ARG A 6 10.121 1.893 -10.126 1.00 52.44 N ATOM 109 NH2 ARG A 6 11.401 3.214 -8.754 1.00 31.00 N ATOM 0 H ARG A 6 9.324 -3.348 -5.895 1.00 34.41 H new ATOM 0 HA ARG A 6 10.509 -2.702 -8.413 1.00 72.44 H new ATOM 0 HB2 ARG A 6 11.065 -1.716 -5.588 1.00 13.23 H new ATOM 0 HB3 ARG A 6 11.680 -0.973 -7.051 1.00 13.23 H new ATOM 0 HG2 ARG A 6 8.706 -1.344 -6.714 1.00 4.04 H new ATOM 0 HG3 ARG A 6 9.514 -0.031 -5.881 1.00 4.04 H new ATOM 0 HD2 ARG A 6 9.917 -0.484 -8.852 1.00 24.55 H new ATOM 0 HD3 ARG A 6 8.538 0.416 -8.253 1.00 24.55 H new ATOM 0 HE ARG A 6 10.805 1.547 -7.007 1.00 75.45 H new ATOM 0 HH11 ARG A 6 9.534 1.071 -10.266 1.00 52.44 H new ATOM 0 HH12 ARG A 6 10.311 2.523 -10.906 1.00 52.44 H new ATOM 0 HH21 ARG A 6 11.800 3.410 -7.836 1.00 31.00 H new ATOM 0 HH22 ARG A 6 11.589 3.841 -9.536 1.00 31.00 H new ATOM 123 N ILE A 7 12.199 -4.511 -6.312 1.00 71.24 N ATOM 124 CA ILE A 7 13.424 -5.279 -6.129 1.00 30.35 C ATOM 125 C ILE A 7 13.372 -6.591 -6.905 1.00 3.30 C ATOM 126 O ILE A 7 14.241 -6.871 -7.732 1.00 11.45 O ATOM 127 CB ILE A 7 13.678 -5.586 -4.641 1.00 21.22 C ATOM 128 CG1 ILE A 7 13.770 -4.287 -3.838 1.00 12.00 C ATOM 129 CG2 ILE A 7 14.949 -6.406 -4.479 1.00 23.22 C ATOM 130 CD1 ILE A 7 12.431 -3.788 -3.341 1.00 40.24 C ATOM 0 H ILE A 7 11.462 -4.724 -5.639 1.00 71.24 H new ATOM 0 HA ILE A 7 14.241 -4.666 -6.511 1.00 30.35 H new ATOM 0 HB ILE A 7 12.841 -6.169 -4.258 1.00 21.22 H new ATOM 0 HG12 ILE A 7 14.430 -4.443 -2.985 1.00 12.00 H new ATOM 0 HG13 ILE A 7 14.228 -3.517 -4.459 1.00 12.00 H new ATOM 0 HG21 ILE A 7 15.115 -6.615 -3.422 1.00 23.22 H new ATOM 0 HG22 ILE A 7 14.848 -7.345 -5.023 1.00 23.22 H new ATOM 0 HG23 ILE A 7 15.796 -5.846 -4.876 1.00 23.22 H new ATOM 0 HD11 ILE A 7 12.572 -2.864 -2.780 1.00 40.24 H new ATOM 0 HD12 ILE A 7 11.775 -3.600 -4.191 1.00 40.24 H new ATOM 0 HD13 ILE A 7 11.980 -4.540 -2.694 1.00 40.24 H new ATOM 142 N LYS A 8 12.347 -7.392 -6.635 1.00 41.41 N ATOM 143 CA LYS A 8 12.178 -8.673 -7.310 1.00 24.11 C ATOM 144 C LYS A 8 12.224 -8.501 -8.825 1.00 5.43 C ATOM 145 O LYS A 8 12.686 -9.385 -9.546 1.00 32.31 O ATOM 146 CB LYS A 8 10.853 -9.318 -6.899 1.00 72.35 C ATOM 147 CG LYS A 8 9.636 -8.658 -7.524 1.00 71.23 C ATOM 148 CD LYS A 8 9.230 -9.346 -8.817 1.00 24.20 C ATOM 149 CE LYS A 8 7.738 -9.207 -9.078 1.00 45.23 C ATOM 150 NZ LYS A 8 6.943 -10.189 -8.291 1.00 23.31 N ATOM 0 H LYS A 8 11.620 -7.176 -5.953 1.00 41.41 H new ATOM 0 HA LYS A 8 13.000 -9.324 -7.011 1.00 24.11 H new ATOM 0 HB2 LYS A 8 10.869 -10.371 -7.179 1.00 72.35 H new ATOM 0 HB3 LYS A 8 10.760 -9.278 -5.814 1.00 72.35 H new ATOM 0 HG2 LYS A 8 8.804 -8.685 -6.820 1.00 71.23 H new ATOM 0 HG3 LYS A 8 9.852 -7.608 -7.722 1.00 71.23 H new ATOM 0 HD2 LYS A 8 9.788 -8.917 -9.649 1.00 24.20 H new ATOM 0 HD3 LYS A 8 9.495 -10.402 -8.767 1.00 24.20 H new ATOM 0 HE2 LYS A 8 7.418 -8.196 -8.826 1.00 45.23 H new ATOM 0 HE3 LYS A 8 7.541 -9.348 -10.141 1.00 45.23 H new ATOM 0 HZ1 LYS A 8 5.932 -10.062 -8.497 1.00 23.31 H new ATOM 0 HZ2 LYS A 8 7.230 -11.155 -8.549 1.00 23.31 H new ATOM 0 HZ3 LYS A 8 7.111 -10.038 -7.276 1.00 23.31 H new ATOM 164 N ASP A 9 11.745 -7.357 -9.300 1.00 42.50 N ATOM 165 CA ASP A 9 11.734 -7.067 -10.729 1.00 62.13 C ATOM 166 C ASP A 9 13.072 -6.486 -11.176 1.00 52.43 C ATOM 167 O ASP A 9 13.453 -6.603 -12.341 1.00 44.30 O ATOM 168 CB ASP A 9 10.603 -6.094 -11.066 1.00 20.23 C ATOM 169 CG ASP A 9 10.225 -6.131 -12.533 1.00 75.53 C ATOM 170 OD1 ASP A 9 10.765 -6.988 -13.263 1.00 62.03 O ATOM 171 OD2 ASP A 9 9.388 -5.304 -12.952 1.00 3.51 O ATOM 0 H ASP A 9 11.359 -6.615 -8.716 1.00 42.50 H new ATOM 0 HA ASP A 9 11.568 -8.003 -11.263 1.00 62.13 H new ATOM 0 HB2 ASP A 9 9.728 -6.335 -10.462 1.00 20.23 H new ATOM 0 HB3 ASP A 9 10.906 -5.082 -10.797 1.00 20.23 H new ATOM 176 N PHE A 10 13.780 -5.858 -10.243 1.00 55.52 N ATOM 177 CA PHE A 10 15.074 -5.256 -10.541 1.00 51.44 C ATOM 178 C PHE A 10 16.090 -6.321 -10.942 1.00 30.11 C ATOM 179 O PHE A 10 16.640 -6.288 -12.044 1.00 30.14 O ATOM 180 CB PHE A 10 15.588 -4.474 -9.330 1.00 72.34 C ATOM 181 CG PHE A 10 15.725 -3.000 -9.582 1.00 51.13 C ATOM 182 CD1 PHE A 10 16.887 -2.330 -9.237 1.00 45.25 C ATOM 183 CD2 PHE A 10 14.691 -2.284 -10.164 1.00 33.04 C ATOM 184 CE1 PHE A 10 17.017 -0.973 -9.468 1.00 60.13 C ATOM 185 CE2 PHE A 10 14.815 -0.927 -10.397 1.00 74.52 C ATOM 186 CZ PHE A 10 15.979 -0.271 -10.048 1.00 53.00 C ATOM 0 H PHE A 10 13.479 -5.753 -9.274 1.00 55.52 H new ATOM 0 HA PHE A 10 14.943 -4.570 -11.378 1.00 51.44 H new ATOM 0 HB2 PHE A 10 14.908 -4.630 -8.492 1.00 72.34 H new ATOM 0 HB3 PHE A 10 16.557 -4.875 -9.033 1.00 72.34 H new ATOM 0 HD1 PHE A 10 17.701 -2.874 -8.782 1.00 45.25 H new ATOM 0 HD2 PHE A 10 13.778 -2.792 -10.439 1.00 33.04 H new ATOM 0 HE1 PHE A 10 17.929 -0.463 -9.195 1.00 60.13 H new ATOM 0 HE2 PHE A 10 14.002 -0.380 -10.852 1.00 74.52 H new ATOM 0 HZ PHE A 10 16.077 0.789 -10.228 1.00 53.00 H new ATOM 196 N LEU A 11 16.335 -7.265 -10.040 1.00 32.11 N ATOM 197 CA LEU A 11 17.285 -8.341 -10.297 1.00 63.45 C ATOM 198 C LEU A 11 16.724 -9.332 -11.313 1.00 2.12 C ATOM 199 O LEU A 11 15.541 -9.289 -11.648 1.00 55.52 O ATOM 200 CB LEU A 11 17.629 -9.068 -8.996 1.00 13.54 C ATOM 201 CG LEU A 11 16.641 -10.146 -8.548 1.00 5.10 C ATOM 202 CD1 LEU A 11 17.186 -10.903 -7.347 1.00 1.34 C ATOM 203 CD2 LEU A 11 15.289 -9.529 -8.224 1.00 33.14 C ATOM 0 H LEU A 11 15.889 -7.307 -9.124 1.00 32.11 H new ATOM 0 HA LEU A 11 18.192 -7.899 -10.709 1.00 63.45 H new ATOM 0 HB2 LEU A 11 18.611 -9.528 -9.109 1.00 13.54 H new ATOM 0 HB3 LEU A 11 17.713 -8.327 -8.201 1.00 13.54 H new ATOM 0 HG LEU A 11 16.508 -10.853 -9.367 1.00 5.10 H new ATOM 0 HD11 LEU A 11 16.470 -11.666 -7.042 1.00 1.34 H new ATOM 0 HD12 LEU A 11 18.130 -11.378 -7.614 1.00 1.34 H new ATOM 0 HD13 LEU A 11 17.349 -10.209 -6.523 1.00 1.34 H new ATOM 0 HD21 LEU A 11 14.599 -10.311 -7.907 1.00 33.14 H new ATOM 0 HD22 LEU A 11 15.405 -8.800 -7.422 1.00 33.14 H new ATOM 0 HD23 LEU A 11 14.893 -9.033 -9.111 1.00 33.14 H new ATOM 215 N ARG A 12 17.581 -10.225 -11.797 1.00 5.34 N ATOM 216 CA ARG A 12 17.171 -11.227 -12.773 1.00 1.13 C ATOM 217 C ARG A 12 17.200 -12.625 -12.162 1.00 15.24 C ATOM 218 O ARG A 12 16.259 -13.403 -12.323 1.00 43.25 O ATOM 219 CB ARG A 12 18.082 -11.177 -14.001 1.00 2.14 C ATOM 220 CG ARG A 12 19.560 -11.085 -13.659 1.00 4.22 C ATOM 221 CD ARG A 12 20.040 -9.642 -13.645 1.00 1.22 C ATOM 222 NE ARG A 12 20.475 -9.197 -14.966 1.00 4.11 N ATOM 223 CZ ARG A 12 20.703 -7.925 -15.275 1.00 74.22 C ATOM 224 NH1 ARG A 12 20.537 -6.978 -14.363 1.00 11.24 N ATOM 225 NH2 ARG A 12 21.097 -7.599 -16.500 1.00 31.15 N ATOM 0 H ARG A 12 18.564 -10.275 -11.529 1.00 5.34 H new ATOM 0 HA ARG A 12 16.149 -11.003 -13.078 1.00 1.13 H new ATOM 0 HB2 ARG A 12 17.912 -12.068 -14.605 1.00 2.14 H new ATOM 0 HB3 ARG A 12 17.805 -10.319 -14.614 1.00 2.14 H new ATOM 0 HG2 ARG A 12 19.738 -11.538 -12.684 1.00 4.22 H new ATOM 0 HG3 ARG A 12 20.139 -11.655 -14.386 1.00 4.22 H new ATOM 0 HD2 ARG A 12 19.236 -8.996 -13.291 1.00 1.22 H new ATOM 0 HD3 ARG A 12 20.864 -9.541 -12.939 1.00 1.22 H new ATOM 0 HE ARG A 12 20.611 -9.901 -15.691 1.00 4.11 H new ATOM 0 HH11 ARG A 12 20.233 -7.225 -13.421 1.00 11.24 H new ATOM 0 HH12 ARG A 12 20.713 -6.002 -14.603 1.00 11.24 H new ATOM 0 HH21 ARG A 12 21.225 -8.325 -17.205 1.00 31.15 H new ATOM 0 HH22 ARG A 12 21.272 -6.622 -16.737 1.00 31.15 H new TER 239 ARG A 12