USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 Set 1.1: A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -0.336 5.593 10.956 1.00 0.00 N ATOM 36 CA LYS A 3 -0.278 5.836 9.519 1.00 0.00 C ATOM 37 C LYS A 3 0.388 4.682 8.788 1.00 0.00 C ATOM 38 O LYS A 3 0.777 4.821 7.628 1.00 0.00 O ATOM 39 CB LYS A 3 0.464 7.141 9.226 1.00 0.00 C ATOM 40 CG LYS A 3 -0.089 7.899 8.031 1.00 0.00 C ATOM 41 CD LYS A 3 0.503 9.296 7.935 1.00 0.00 C ATOM 42 CE LYS A 3 0.108 9.979 6.636 1.00 0.00 C ATOM 43 NZ LYS A 3 0.914 11.206 6.385 1.00 0.00 N ATOM 0 HA LYS A 3 -1.302 5.920 9.156 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.416 7.782 10.106 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.517 6.919 9.050 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.128 7.347 7.116 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.174 7.967 8.112 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.164 9.895 8.780 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.589 9.237 8.001 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.238 9.284 5.807 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.950 10.240 6.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.613 11.642 5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.771 11.881 7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.921 10.954 6.326 1.00 0.00 H new ATOM 57 N VAL A 4 0.469 3.519 9.438 1.00 0.00 N ATOM 58 CA VAL A 4 1.033 2.345 8.786 1.00 0.00 C ATOM 59 C VAL A 4 0.242 2.073 7.514 1.00 0.00 C ATOM 60 O VAL A 4 0.702 1.390 6.598 1.00 0.00 O ATOM 61 CB VAL A 4 0.992 1.103 9.696 1.00 0.00 C ATOM 62 CG1 VAL A 4 1.693 -0.071 9.030 1.00 0.00 C ATOM 63 CG2 VAL A 4 1.619 1.410 11.048 1.00 0.00 C ATOM 0 H VAL A 4 0.156 3.370 10.397 1.00 0.00 H new ATOM 0 HA VAL A 4 2.080 2.546 8.558 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.050 0.829 9.858 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.654 -0.939 9.688 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.195 -0.306 8.089 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.733 0.190 8.835 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.581 0.521 11.677 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.657 1.711 10.908 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.069 2.219 11.529 1.00 0.00 H new ATOM 73 N SER A 5 -0.953 2.659 7.478 1.00 0.00 N ATOM 74 CA SER A 5 -1.859 2.565 6.350 1.00 0.00 C ATOM 75 C SER A 5 -1.113 2.712 5.035 1.00 0.00 C ATOM 76 O SER A 5 -1.489 2.128 4.020 1.00 0.00 O ATOM 77 CB SER A 5 -2.912 3.665 6.478 1.00 0.00 C ATOM 78 OG SER A 5 -4.019 3.424 5.627 1.00 0.00 O ATOM 0 H SER A 5 -1.319 3.220 8.247 1.00 0.00 H new ATOM 0 HA SER A 5 -2.334 1.584 6.354 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.253 3.726 7.512 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.465 4.628 6.232 1.00 0.00 H new ATOM 0 HG SER A 5 -4.676 4.144 5.733 1.00 0.00 H new ATOM 84 N LYS A 6 -0.051 3.495 5.072 1.00 0.00 N ATOM 85 CA LYS A 6 0.771 3.728 3.893 1.00 0.00 C ATOM 86 C LYS A 6 1.353 2.414 3.397 1.00 0.00 C ATOM 87 O LYS A 6 1.285 2.103 2.208 1.00 0.00 O ATOM 88 CB LYS A 6 1.892 4.723 4.206 1.00 0.00 C ATOM 89 CG LYS A 6 2.035 5.824 3.168 1.00 0.00 C ATOM 90 CD LYS A 6 3.082 6.845 3.581 1.00 0.00 C ATOM 91 CE LYS A 6 2.471 7.976 4.393 1.00 0.00 C ATOM 92 NZ LYS A 6 3.007 9.304 3.988 1.00 0.00 N ATOM 0 H LYS A 6 0.266 3.984 5.909 1.00 0.00 H new ATOM 0 HA LYS A 6 0.144 4.154 3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.704 5.175 5.180 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.835 4.182 4.283 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.310 5.387 2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.075 6.321 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.859 6.354 4.167 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.563 7.253 2.692 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.388 7.968 4.268 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.671 7.812 5.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.565 10.048 4.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.037 9.321 4.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.794 9.473 2.984 1.00 0.00 H new ATOM 106 N ARG A 7 1.905 1.631 4.320 1.00 0.00 N ATOM 107 CA ARG A 7 2.471 0.338 3.967 1.00 0.00 C ATOM 108 C ARG A 7 1.385 -0.546 3.374 1.00 0.00 C ATOM 109 O ARG A 7 1.588 -1.202 2.353 1.00 0.00 O ATOM 110 CB ARG A 7 3.078 -0.338 5.194 1.00 0.00 C ATOM 111 CG ARG A 7 4.306 -1.177 4.881 1.00 0.00 C ATOM 112 CD ARG A 7 5.416 -0.948 5.895 1.00 0.00 C ATOM 113 NE ARG A 7 6.739 -1.159 5.313 1.00 0.00 N ATOM 114 CZ ARG A 7 7.837 -1.388 6.030 1.00 0.00 C ATOM 115 NH1 ARG A 7 7.775 -1.435 7.355 1.00 0.00 N ATOM 116 NH2 ARG A 7 9.000 -1.570 5.420 1.00 0.00 N ATOM 0 H ARG A 7 1.971 1.869 5.310 1.00 0.00 H new ATOM 0 HA ARG A 7 3.261 0.490 3.232 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.346 0.426 5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.324 -0.972 5.659 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.033 -2.232 4.872 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.669 -0.933 3.883 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.348 0.068 6.284 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.280 -1.622 6.741 1.00 0.00 H new ATOM 0 HE ARG A 7 6.827 -1.129 4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.883 -1.295 7.829 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.620 -1.611 7.899 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.053 -1.534 4.402 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.842 -1.745 5.969 1.00 0.00 H new ATOM 130 N LEU A 8 0.218 -0.536 4.014 1.00 0.00 N ATOM 131 CA LEU A 8 -0.913 -1.315 3.539 1.00 0.00 C ATOM 132 C LEU A 8 -1.340 -0.805 2.173 1.00 0.00 C ATOM 133 O LEU A 8 -1.576 -1.585 1.251 1.00 0.00 O ATOM 134 CB LEU A 8 -2.081 -1.226 4.522 1.00 0.00 C ATOM 135 CG LEU A 8 -2.009 -2.193 5.704 1.00 0.00 C ATOM 136 CD1 LEU A 8 -0.904 -1.782 6.664 1.00 0.00 C ATOM 137 CD2 LEU A 8 -3.348 -2.254 6.424 1.00 0.00 C ATOM 0 H LEU A 8 0.035 0.003 4.860 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.613 -2.360 3.460 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.134 -0.208 4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.008 -1.409 3.978 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.778 -3.187 5.322 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.868 -2.482 7.499 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.053 -1.790 6.142 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.103 -0.779 7.040 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.279 -2.947 7.263 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.608 -1.262 6.793 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.118 -2.597 5.732 1.00 0.00 H new ATOM 149 N GLU A 9 -1.414 0.518 2.043 1.00 0.00 N ATOM 150 CA GLU A 9 -1.786 1.129 0.778 1.00 0.00 C ATOM 151 C GLU A 9 -0.735 0.811 -0.279 1.00 0.00 C ATOM 152 O GLU A 9 -1.034 0.764 -1.472 1.00 0.00 O ATOM 153 CB GLU A 9 -1.937 2.643 0.936 1.00 0.00 C ATOM 154 CG GLU A 9 -3.091 3.226 0.137 1.00 0.00 C ATOM 155 CD GLU A 9 -3.285 4.708 0.389 1.00 0.00 C ATOM 156 OE1 GLU A 9 -2.291 5.460 0.303 1.00 0.00 O ATOM 157 OE2 GLU A 9 -4.430 5.117 0.673 1.00 0.00 O ATOM 0 H GLU A 9 -1.222 1.180 2.795 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.745 0.720 0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.081 2.877 1.991 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.011 3.126 0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.911 3.062 -0.926 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.008 2.695 0.391 1.00 0.00 H new ATOM 164 N LYS A 10 0.498 0.578 0.170 1.00 0.00 N ATOM 165 CA LYS A 10 1.586 0.248 -0.738 1.00 0.00 C ATOM 166 C LYS A 10 1.380 -1.146 -1.317 1.00 0.00 C ATOM 167 O LYS A 10 1.649 -1.390 -2.494 1.00 0.00 O ATOM 168 CB LYS A 10 2.931 0.323 -0.013 1.00 0.00 C ATOM 169 CG LYS A 10 4.127 0.354 -0.951 1.00 0.00 C ATOM 170 CD LYS A 10 4.220 1.679 -1.690 1.00 0.00 C ATOM 171 CE LYS A 10 4.631 2.809 -0.760 1.00 0.00 C ATOM 172 NZ LYS A 10 6.075 3.147 -0.899 1.00 0.00 N ATOM 0 H LYS A 10 0.764 0.612 1.154 1.00 0.00 H new ATOM 0 HA LYS A 10 1.590 0.973 -1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.948 1.215 0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.024 -0.535 0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.042 0.188 -0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.048 -0.461 -1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.942 1.594 -2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.257 1.912 -2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.029 3.692 -0.974 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.423 2.524 0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.314 3.922 -0.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.651 2.312 -0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.270 3.444 -1.877 1.00 0.00 H new ATOM 186 N LEU A 11 0.892 -2.057 -0.479 1.00 0.00 N ATOM 187 CA LEU A 11 0.638 -3.427 -0.903 1.00 0.00 C ATOM 188 C LEU A 11 -0.547 -3.485 -1.860 1.00 0.00 C ATOM 189 O LEU A 11 -0.526 -4.221 -2.846 1.00 0.00 O ATOM 190 CB LEU A 11 0.373 -4.319 0.312 1.00 0.00 C ATOM 191 CG LEU A 11 0.872 -5.759 0.178 1.00 0.00 C ATOM 192 CD1 LEU A 11 2.353 -5.844 0.512 1.00 0.00 C ATOM 193 CD2 LEU A 11 0.067 -6.686 1.077 1.00 0.00 C ATOM 0 H LEU A 11 0.665 -1.869 0.498 1.00 0.00 H new ATOM 0 HA LEU A 11 1.523 -3.792 -1.424 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.844 -3.867 1.185 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.700 -4.338 0.502 1.00 0.00 H new ATOM 0 HG LEU A 11 0.735 -6.077 -0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.690 -6.876 0.411 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.917 -5.209 -0.172 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.515 -5.508 1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.435 -7.707 0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.173 -6.369 2.115 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.984 -6.647 0.792 1.00 0.00 H new