USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 112 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.104 K(o=-0.1,f=-0.9) USER MOD Single : A 9 ASN : amide:sc= -1.88! K(o=-1.9!,f=-0.43) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 28.570 16.443 0.878 1.00 13.72 N ATOM 19 CA LYS A 2 27.547 15.803 1.697 1.00 13.19 C ATOM 20 C LYS A 2 26.897 14.647 0.940 1.00 12.05 C ATOM 21 O LYS A 2 26.688 14.725 -0.271 1.00 11.96 O ATOM 22 CB LYS A 2 26.485 16.825 2.105 1.00 13.87 C ATOM 23 CG LYS A 2 25.410 16.261 3.024 1.00 14.32 C ATOM 24 CD LYS A 2 24.367 17.311 3.376 1.00 15.08 C ATOM 25 CE LYS A 2 23.548 17.717 2.160 1.00 15.61 C ATOM 26 NZ LYS A 2 22.549 18.772 2.493 1.00 16.09 N ATOM 0 HA LYS A 2 28.022 15.406 2.594 1.00 13.19 H new ATOM 0 HB2 LYS A 2 26.973 17.663 2.603 1.00 13.87 H new ATOM 0 HB3 LYS A 2 26.011 17.221 1.207 1.00 13.87 H new ATOM 0 HG2 LYS A 2 24.925 15.413 2.540 1.00 14.32 H new ATOM 0 HG3 LYS A 2 25.872 15.885 3.937 1.00 14.32 H new ATOM 0 HD2 LYS A 2 23.704 16.921 4.148 1.00 15.08 H new ATOM 0 HD3 LYS A 2 24.860 18.189 3.793 1.00 15.08 H new ATOM 0 HE2 LYS A 2 24.214 18.081 1.378 1.00 15.61 H new ATOM 0 HE3 LYS A 2 23.034 16.843 1.760 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 22.011 19.022 1.639 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 21.898 18.416 3.221 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 23.041 19.615 2.851 1.00 16.09 H new ATOM 40 N LEU A 3 26.579 13.573 1.662 1.00 11.32 N ATOM 41 CA LEU A 3 25.955 12.404 1.057 1.00 10.29 C ATOM 42 C LEU A 3 25.330 11.510 2.121 1.00 9.21 C ATOM 43 O LEU A 3 25.989 11.124 3.088 1.00 9.00 O ATOM 44 CB LEU A 3 26.984 11.612 0.247 1.00 10.27 C ATOM 45 CG LEU A 3 26.400 10.511 -0.641 1.00 10.39 C ATOM 46 CD1 LEU A 3 25.476 11.106 -1.694 1.00 10.65 C ATOM 47 CD2 LEU A 3 27.514 9.711 -1.300 1.00 10.84 C ATOM 0 H LEU A 3 26.744 13.491 2.665 1.00 11.32 H new ATOM 0 HA LEU A 3 25.166 12.749 0.389 1.00 10.29 H new ATOM 0 HB2 LEU A 3 27.542 12.306 -0.381 1.00 10.27 H new ATOM 0 HB3 LEU A 3 27.698 11.161 0.936 1.00 10.27 H new ATOM 0 HG LEU A 3 25.816 9.837 -0.014 1.00 10.39 H new ATOM 0 HD11 LEU A 3 25.071 10.307 -2.315 1.00 10.65 H new ATOM 0 HD12 LEU A 3 24.659 11.635 -1.204 1.00 10.65 H new ATOM 0 HD13 LEU A 3 26.036 11.802 -2.318 1.00 10.65 H new ATOM 0 HD21 LEU A 3 27.081 8.932 -1.928 1.00 10.84 H new ATOM 0 HD22 LEU A 3 28.124 10.374 -1.913 1.00 10.84 H new ATOM 0 HD23 LEU A 3 28.136 9.253 -0.531 1.00 10.84 H new ATOM 59 N LYS A 4 24.056 11.181 1.935 1.00 8.75 N ATOM 60 CA LYS A 4 23.338 10.333 2.880 1.00 7.88 C ATOM 61 C LYS A 4 23.384 8.867 2.453 1.00 6.56 C ATOM 62 O LYS A 4 22.991 7.980 3.211 1.00 6.12 O ATOM 63 CB LYS A 4 21.886 10.799 2.995 1.00 8.37 C ATOM 64 CG LYS A 4 21.753 12.261 3.382 1.00 9.77 C ATOM 65 CD LYS A 4 20.373 12.795 3.046 1.00 10.39 C ATOM 66 CE LYS A 4 20.230 14.255 3.440 1.00 11.36 C ATOM 67 NZ LYS A 4 18.923 14.824 3.006 1.00 12.01 N ATOM 0 H LYS A 4 23.499 11.489 1.138 1.00 8.75 H new ATOM 0 HA LYS A 4 23.825 10.417 3.852 1.00 7.88 H new ATOM 0 HB2 LYS A 4 21.383 10.635 2.042 1.00 8.37 H new ATOM 0 HB3 LYS A 4 21.373 10.186 3.736 1.00 8.37 H new ATOM 0 HG2 LYS A 4 21.940 12.376 4.450 1.00 9.77 H new ATOM 0 HG3 LYS A 4 22.510 12.848 2.861 1.00 9.77 H new ATOM 0 HD2 LYS A 4 20.190 12.686 1.977 1.00 10.39 H new ATOM 0 HD3 LYS A 4 19.617 12.202 3.561 1.00 10.39 H new ATOM 0 HE2 LYS A 4 20.326 14.350 4.522 1.00 11.36 H new ATOM 0 HE3 LYS A 4 21.042 14.832 2.997 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 18.866 15.822 3.294 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 18.842 14.757 1.971 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 18.148 14.291 3.449 1.00 12.01 H new ATOM 81 N GLN A 5 23.865 8.619 1.237 1.00 6.18 N ATOM 82 CA GLN A 5 23.955 7.258 0.718 1.00 5.10 C ATOM 83 C GLN A 5 25.206 6.554 1.237 1.00 4.85 C ATOM 84 O GLN A 5 25.561 5.473 0.767 1.00 5.41 O ATOM 85 CB GLN A 5 23.965 7.267 -0.810 1.00 5.37 C ATOM 86 CG GLN A 5 22.756 7.958 -1.425 1.00 6.31 C ATOM 87 CD GLN A 5 21.441 7.364 -0.959 1.00 6.77 C ATOM 88 OE1 GLN A 5 20.928 6.417 -1.555 1.00 6.74 O ATOM 89 NE2 GLN A 5 20.886 7.922 0.111 1.00 7.51 N ATOM 0 H GLN A 5 24.197 9.340 0.596 1.00 6.18 H new ATOM 0 HA GLN A 5 23.079 6.711 1.067 1.00 5.10 H new ATOM 0 HB2 GLN A 5 24.871 7.764 -1.156 1.00 5.37 H new ATOM 0 HB3 GLN A 5 24.008 6.239 -1.170 1.00 5.37 H new ATOM 0 HG2 GLN A 5 22.781 9.018 -1.172 1.00 6.31 H new ATOM 0 HG3 GLN A 5 22.817 7.888 -2.511 1.00 6.31 H new ATOM 0 HE21 GLN A 5 21.346 8.706 0.574 1.00 7.51 H new ATOM 0 HE22 GLN A 5 20.000 7.567 0.470 1.00 7.51 H new ATOM 98 N ASP A 6 25.866 7.173 2.210 1.00 4.37 N ATOM 99 CA ASP A 6 27.074 6.602 2.796 1.00 4.44 C ATOM 100 C ASP A 6 26.709 5.586 3.875 1.00 3.95 C ATOM 101 O ASP A 6 27.535 5.235 4.720 1.00 4.03 O ATOM 102 CB ASP A 6 27.949 7.712 3.386 1.00 5.16 C ATOM 103 CG ASP A 6 29.320 7.215 3.802 1.00 6.02 C ATOM 104 OD1 ASP A 6 30.183 7.045 2.917 1.00 6.42 O ATOM 105 OD2 ASP A 6 29.530 6.996 5.013 1.00 6.55 O ATOM 0 H ASP A 6 25.586 8.069 2.609 1.00 4.37 H new ATOM 0 HA ASP A 6 27.636 6.092 2.014 1.00 4.44 H new ATOM 0 HB2 ASP A 6 28.063 8.509 2.651 1.00 5.16 H new ATOM 0 HB3 ASP A 6 27.446 8.145 4.250 1.00 5.16 H new ATOM 110 N ILE A 7 25.467 5.110 3.833 1.00 4.03 N ATOM 111 CA ILE A 7 24.985 4.135 4.802 1.00 4.18 C ATOM 112 C ILE A 7 25.868 2.894 4.807 1.00 4.03 C ATOM 113 O ILE A 7 26.546 2.602 5.794 1.00 4.59 O ATOM 114 CB ILE A 7 23.530 3.719 4.508 1.00 5.06 C ATOM 115 CG1 ILE A 7 22.639 4.954 4.328 1.00 5.77 C ATOM 116 CG2 ILE A 7 22.995 2.831 5.623 1.00 5.52 C ATOM 117 CD1 ILE A 7 22.604 5.869 5.536 1.00 6.57 C ATOM 0 H ILE A 7 24.776 5.386 3.135 1.00 4.03 H new ATOM 0 HA ILE A 7 25.023 4.612 5.781 1.00 4.18 H new ATOM 0 HB ILE A 7 23.517 3.151 3.578 1.00 5.06 H new ATOM 0 HG12 ILE A 7 22.990 5.521 3.466 1.00 5.77 H new ATOM 0 HG13 ILE A 7 21.624 4.627 4.103 1.00 5.77 H new ATOM 0 HG21 ILE A 7 21.967 2.546 5.400 1.00 5.52 H new ATOM 0 HG22 ILE A 7 23.611 1.935 5.702 1.00 5.52 H new ATOM 0 HG23 ILE A 7 23.024 3.375 6.567 1.00 5.52 H new ATOM 0 HD11 ILE A 7 21.953 6.719 5.330 1.00 6.57 H new ATOM 0 HD12 ILE A 7 22.223 5.320 6.397 1.00 6.57 H new ATOM 0 HD13 ILE A 7 23.611 6.227 5.750 1.00 6.57 H new ATOM 129 N LEU A 8 25.850 2.168 3.698 1.00 3.78 N ATOM 130 CA LEU A 8 26.652 0.960 3.557 1.00 4.24 C ATOM 131 C LEU A 8 27.445 1.003 2.266 1.00 4.15 C ATOM 132 O LEU A 8 28.669 0.861 2.262 1.00 4.91 O ATOM 133 CB LEU A 8 25.760 -0.284 3.583 1.00 5.10 C ATOM 134 CG LEU A 8 24.899 -0.441 4.839 1.00 6.03 C ATOM 135 CD1 LEU A 8 23.964 -1.630 4.699 1.00 6.66 C ATOM 136 CD2 LEU A 8 25.776 -0.596 6.073 1.00 6.63 C ATOM 0 H LEU A 8 25.286 2.396 2.879 1.00 3.78 H new ATOM 0 HA LEU A 8 27.346 0.909 4.396 1.00 4.24 H new ATOM 0 HB2 LEU A 8 25.104 -0.260 2.713 1.00 5.10 H new ATOM 0 HB3 LEU A 8 26.391 -1.167 3.482 1.00 5.10 H new ATOM 0 HG LEU A 8 24.296 0.460 4.956 1.00 6.03 H new ATOM 0 HD11 LEU A 8 23.360 -1.726 5.601 1.00 6.66 H new ATOM 0 HD12 LEU A 8 23.311 -1.480 3.839 1.00 6.66 H new ATOM 0 HD13 LEU A 8 24.549 -2.538 4.556 1.00 6.66 H new ATOM 0 HD21 LEU A 8 25.146 -0.706 6.956 1.00 6.63 H new ATOM 0 HD22 LEU A 8 26.405 -1.479 5.964 1.00 6.63 H new ATOM 0 HD23 LEU A 8 26.406 0.286 6.185 1.00 6.63 H new ATOM 148 N ASN A 9 26.728 1.208 1.177 1.00 3.64 N ATOM 149 CA ASN A 9 27.326 1.285 -0.150 1.00 4.09 C ATOM 150 C ASN A 9 26.263 1.582 -1.205 1.00 3.65 C ATOM 151 O ASN A 9 26.213 0.932 -2.250 1.00 4.39 O ATOM 152 CB ASN A 9 28.053 -0.021 -0.492 1.00 4.82 C ATOM 153 CG ASN A 9 28.830 0.071 -1.792 1.00 5.28 C ATOM 154 OD1 ASN A 9 29.066 -0.936 -2.458 1.00 5.88 O ATOM 155 ND2 ASN A 9 29.230 1.284 -2.163 1.00 5.40 N ATOM 0 H ASN A 9 25.715 1.326 1.183 1.00 3.64 H new ATOM 0 HA ASN A 9 28.051 2.099 -0.146 1.00 4.09 H new ATOM 0 HB2 ASN A 9 28.736 -0.276 0.318 1.00 4.82 H new ATOM 0 HB3 ASN A 9 27.326 -0.830 -0.563 1.00 4.82 H new ATOM 0 HD21 ASN A 9 29.754 1.405 -3.030 1.00 5.40 H new ATOM 0 HD22 ASN A 9 29.013 2.093 -1.581 1.00 5.40 H new ATOM 162 N LEU A 10 25.410 2.565 -0.920 1.00 2.89 N ATOM 163 CA LEU A 10 24.349 2.954 -1.850 1.00 3.16 C ATOM 164 C LEU A 10 23.376 1.798 -2.074 1.00 3.00 C ATOM 165 O LEU A 10 22.584 1.808 -3.015 1.00 3.34 O ATOM 166 CB LEU A 10 24.960 3.402 -3.187 1.00 4.00 C ATOM 167 CG LEU A 10 23.989 4.059 -4.172 1.00 4.95 C ATOM 168 CD1 LEU A 10 23.560 5.428 -3.671 1.00 5.53 C ATOM 169 CD2 LEU A 10 24.624 4.169 -5.550 1.00 5.82 C ATOM 0 H LEU A 10 25.432 3.106 -0.055 1.00 2.89 H new ATOM 0 HA LEU A 10 23.796 3.787 -1.416 1.00 3.16 H new ATOM 0 HB2 LEU A 10 25.768 4.103 -2.980 1.00 4.00 H new ATOM 0 HB3 LEU A 10 25.407 2.534 -3.670 1.00 4.00 H new ATOM 0 HG LEU A 10 23.101 3.431 -4.249 1.00 4.95 H new ATOM 0 HD11 LEU A 10 22.870 5.877 -4.386 1.00 5.53 H new ATOM 0 HD12 LEU A 10 23.065 5.323 -2.706 1.00 5.53 H new ATOM 0 HD13 LEU A 10 24.437 6.067 -3.562 1.00 5.53 H new ATOM 0 HD21 LEU A 10 23.921 4.638 -6.238 1.00 5.82 H new ATOM 0 HD22 LEU A 10 25.528 4.774 -5.487 1.00 5.82 H new ATOM 0 HD23 LEU A 10 24.878 3.174 -5.914 1.00 5.82 H new ATOM 181 N ARG A 11 23.434 0.802 -1.195 1.00 3.22 N ATOM 182 CA ARG A 11 22.559 -0.360 -1.297 1.00 3.83 C ATOM 183 C ARG A 11 21.093 0.055 -1.255 1.00 3.89 C ATOM 184 O ARG A 11 20.432 0.144 -2.289 1.00 4.53 O ATOM 185 CB ARG A 11 22.858 -1.351 -0.171 1.00 4.72 C ATOM 186 CG ARG A 11 24.278 -1.890 -0.197 1.00 5.10 C ATOM 187 CD ARG A 11 24.532 -2.848 0.955 1.00 6.23 C ATOM 188 NE ARG A 11 25.907 -3.343 0.962 1.00 6.90 N ATOM 189 CZ ARG A 11 26.346 -4.285 1.791 1.00 7.99 C ATOM 190 NH1 ARG A 11 25.521 -4.840 2.670 1.00 8.52 N ATOM 191 NH2 ARG A 11 27.613 -4.676 1.739 1.00 8.73 N ATOM 0 H ARG A 11 24.078 0.777 -0.404 1.00 3.22 H new ATOM 0 HA ARG A 11 22.750 -0.844 -2.255 1.00 3.83 H new ATOM 0 HB2 ARG A 11 22.681 -0.863 0.788 1.00 4.72 H new ATOM 0 HB3 ARG A 11 22.160 -2.186 -0.238 1.00 4.72 H new ATOM 0 HG2 ARG A 11 24.457 -2.401 -1.143 1.00 5.10 H new ATOM 0 HG3 ARG A 11 24.984 -1.061 -0.144 1.00 5.10 H new ATOM 0 HD2 ARG A 11 24.323 -2.344 1.899 1.00 6.23 H new ATOM 0 HD3 ARG A 11 23.844 -3.690 0.885 1.00 6.23 H new ATOM 0 HE ARG A 11 26.566 -2.944 0.294 1.00 6.90 H new ATOM 0 HH11 ARG A 11 24.546 -4.544 2.711 1.00 8.52 H new ATOM 0 HH12 ARG A 11 25.862 -5.562 3.304 1.00 8.52 H new ATOM 0 HH21 ARG A 11 28.250 -4.254 1.063 1.00 8.73 H new ATOM 0 HH22 ARG A 11 27.950 -5.399 2.375 1.00 8.73 H new ATOM 205 N THR A 12 20.598 0.306 -0.052 1.00 3.70 N ATOM 206 CA THR A 12 19.211 0.715 0.138 1.00 4.16 C ATOM 207 C THR A 12 18.964 1.185 1.568 1.00 3.92 C ATOM 208 O THR A 12 19.167 0.437 2.524 1.00 4.67 O ATOM 209 CB THR A 12 18.232 -0.429 -0.197 1.00 5.12 C ATOM 210 OG1 THR A 12 16.905 -0.075 0.213 1.00 5.44 O ATOM 211 CG2 THR A 12 18.651 -1.725 0.485 1.00 5.83 C ATOM 0 H THR A 12 21.137 0.234 0.811 1.00 3.70 H new ATOM 0 HA THR A 12 19.032 1.544 -0.547 1.00 4.16 H new ATOM 0 HB THR A 12 18.250 -0.585 -1.276 1.00 5.12 H new ATOM 0 HG1 THR A 12 16.289 -0.806 -0.005 1.00 5.44 H new ATOM 0 HG21 THR A 12 17.944 -2.515 0.232 1.00 5.83 H new ATOM 0 HG22 THR A 12 19.648 -2.008 0.147 1.00 5.83 H new ATOM 0 HG23 THR A 12 18.662 -1.581 1.565 1.00 5.83 H new ATOM 219 N ASP A 13 18.527 2.433 1.707 1.00 3.22 N ATOM 220 CA ASP A 13 18.248 3.005 3.020 1.00 3.33 C ATOM 221 C ASP A 13 16.750 3.020 3.302 1.00 3.09 C ATOM 222 O ASP A 13 16.037 3.921 2.860 1.00 3.22 O ATOM 223 CB ASP A 13 18.810 4.426 3.116 1.00 3.75 C ATOM 224 CG ASP A 13 18.503 5.076 4.451 1.00 4.30 C ATOM 225 OD1 ASP A 13 19.282 4.868 5.406 1.00 4.64 O ATOM 226 OD2 ASP A 13 17.487 5.797 4.541 1.00 4.78 O ATOM 0 H ASP A 13 18.358 3.068 0.926 1.00 3.22 H new ATOM 0 HA ASP A 13 18.735 2.379 3.768 1.00 3.33 H new ATOM 0 HB2 ASP A 13 19.889 4.398 2.967 1.00 3.75 H new ATOM 0 HB3 ASP A 13 18.393 5.034 2.313 1.00 3.75 H new