USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 145:sc= -0.401 (180deg=-1.34!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.765 6.462 9.092 1.00 0.00 N ATOM 36 CA LYS A 3 1.681 5.667 8.282 1.00 0.00 C ATOM 37 C LYS A 3 1.080 4.314 7.934 1.00 0.00 C ATOM 38 O LYS A 3 1.784 3.426 7.451 1.00 0.00 O ATOM 39 CB LYS A 3 3.015 5.482 9.008 1.00 0.00 C ATOM 40 CG LYS A 3 4.227 5.666 8.108 1.00 0.00 C ATOM 41 CD LYS A 3 4.894 4.337 7.791 1.00 0.00 C ATOM 42 CE LYS A 3 6.006 4.022 8.779 1.00 0.00 C ATOM 43 NZ LYS A 3 7.340 4.436 8.265 1.00 0.00 N ATOM 0 HA LYS A 3 1.857 6.207 7.352 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.073 6.194 9.832 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.046 4.484 9.446 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.922 6.151 7.181 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.945 6.328 8.593 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.150 3.541 7.813 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.301 4.365 6.780 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.807 4.530 9.723 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.014 2.952 8.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.070 4.204 8.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.542 3.933 7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.342 5.461 8.090 1.00 0.00 H new ATOM 57 N VAL A 4 -0.233 4.167 8.123 1.00 0.00 N ATOM 58 CA VAL A 4 -0.899 2.923 7.755 1.00 0.00 C ATOM 59 C VAL A 4 -0.625 2.645 6.283 1.00 0.00 C ATOM 60 O VAL A 4 -0.737 1.516 5.805 1.00 0.00 O ATOM 61 CB VAL A 4 -2.420 2.989 8.000 1.00 0.00 C ATOM 62 CG1 VAL A 4 -3.044 4.123 7.200 1.00 0.00 C ATOM 63 CG2 VAL A 4 -3.077 1.660 7.657 1.00 0.00 C ATOM 0 H VAL A 4 -0.843 4.881 8.521 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.506 2.121 8.380 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.588 3.188 9.058 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.117 4.152 7.387 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.597 5.070 7.502 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.865 3.960 6.137 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.150 1.727 7.837 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.899 1.426 6.607 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.653 0.873 8.281 1.00 0.00 H new ATOM 73 N SER A 5 -0.231 3.711 5.589 1.00 0.00 N ATOM 74 CA SER A 5 0.117 3.671 4.181 1.00 0.00 C ATOM 75 C SER A 5 0.935 2.434 3.851 1.00 0.00 C ATOM 76 O SER A 5 0.850 1.888 2.753 1.00 0.00 O ATOM 77 CB SER A 5 0.918 4.926 3.841 1.00 0.00 C ATOM 78 OG SER A 5 0.979 5.138 2.442 1.00 0.00 O ATOM 0 H SER A 5 -0.145 4.640 6.002 1.00 0.00 H new ATOM 0 HA SER A 5 -0.799 3.632 3.591 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.462 5.792 4.322 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.928 4.834 4.241 1.00 0.00 H new ATOM 0 HG SER A 5 1.497 5.949 2.256 1.00 0.00 H new ATOM 84 N LYS A 6 1.721 2.001 4.819 1.00 0.00 N ATOM 85 CA LYS A 6 2.561 0.823 4.657 1.00 0.00 C ATOM 86 C LYS A 6 1.699 -0.401 4.388 1.00 0.00 C ATOM 87 O LYS A 6 1.953 -1.157 3.451 1.00 0.00 O ATOM 88 CB LYS A 6 3.425 0.604 5.902 1.00 0.00 C ATOM 89 CG LYS A 6 4.917 0.709 5.633 1.00 0.00 C ATOM 90 CD LYS A 6 5.492 -0.615 5.158 1.00 0.00 C ATOM 91 CE LYS A 6 5.333 -0.785 3.656 1.00 0.00 C ATOM 92 NZ LYS A 6 5.829 0.403 2.907 1.00 0.00 N ATOM 0 H LYS A 6 1.797 2.449 5.732 1.00 0.00 H new ATOM 0 HA LYS A 6 3.222 0.981 3.805 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.148 1.337 6.660 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.207 -0.380 6.317 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.099 1.477 4.881 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.430 1.025 6.541 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.548 -0.669 5.422 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.992 -1.435 5.673 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.877 -1.672 3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.282 -0.951 3.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.258 0.094 2.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.035 1.044 2.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.541 0.901 3.478 1.00 0.00 H new ATOM 106 N ARG A 7 0.665 -0.580 5.203 1.00 0.00 N ATOM 107 CA ARG A 7 -0.242 -1.703 5.028 1.00 0.00 C ATOM 108 C ARG A 7 -0.941 -1.588 3.682 1.00 0.00 C ATOM 109 O ARG A 7 -1.127 -2.580 2.977 1.00 0.00 O ATOM 110 CB ARG A 7 -1.275 -1.747 6.153 1.00 0.00 C ATOM 111 CG ARG A 7 -0.863 -2.625 7.324 1.00 0.00 C ATOM 112 CD ARG A 7 -1.342 -2.050 8.647 1.00 0.00 C ATOM 113 NE ARG A 7 -0.542 -2.526 9.773 1.00 0.00 N ATOM 114 CZ ARG A 7 -0.690 -3.724 10.333 1.00 0.00 C ATOM 115 NH1 ARG A 7 -1.604 -4.571 9.875 1.00 0.00 N ATOM 116 NH2 ARG A 7 0.080 -4.078 11.353 1.00 0.00 N ATOM 0 H ARG A 7 0.437 0.034 5.985 1.00 0.00 H new ATOM 0 HA ARG A 7 0.335 -2.627 5.060 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.450 -0.733 6.514 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.221 -2.111 5.752 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.273 -3.626 7.191 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.222 -2.725 7.341 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.299 -0.962 8.606 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.386 -2.322 8.804 1.00 0.00 H new ATOM 0 HE ARG A 7 0.172 -1.904 10.152 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.198 -4.305 9.089 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.712 -5.488 10.309 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.785 -3.432 11.708 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.033 -4.996 11.783 1.00 0.00 H new ATOM 130 N LEU A 8 -1.307 -0.361 3.324 1.00 0.00 N ATOM 131 CA LEU A 8 -1.962 -0.107 2.052 1.00 0.00 C ATOM 132 C LEU A 8 -0.989 -0.375 0.917 1.00 0.00 C ATOM 133 O LEU A 8 -1.344 -0.990 -0.088 1.00 0.00 O ATOM 134 CB LEU A 8 -2.472 1.334 1.985 1.00 0.00 C ATOM 135 CG LEU A 8 -3.844 1.566 2.620 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.900 2.931 3.289 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.942 1.435 1.576 1.00 0.00 C ATOM 0 H LEU A 8 -1.160 0.469 3.898 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.819 -0.774 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.747 1.983 2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.516 1.639 0.940 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.003 0.805 3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.884 3.078 3.735 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.137 2.987 4.066 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.719 3.708 2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.912 1.603 2.045 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.786 2.173 0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.916 0.434 1.144 1.00 0.00 H new ATOM 149 N GLU A 9 0.252 0.067 1.091 1.00 0.00 N ATOM 150 CA GLU A 9 1.274 -0.159 0.083 1.00 0.00 C ATOM 151 C GLU A 9 1.537 -1.653 -0.054 1.00 0.00 C ATOM 152 O GLU A 9 1.941 -2.129 -1.115 1.00 0.00 O ATOM 153 CB GLU A 9 2.565 0.575 0.449 1.00 0.00 C ATOM 154 CG GLU A 9 3.306 1.137 -0.754 1.00 0.00 C ATOM 155 CD GLU A 9 4.797 0.869 -0.698 1.00 0.00 C ATOM 156 OE1 GLU A 9 5.187 -0.317 -0.678 1.00 0.00 O ATOM 157 OE2 GLU A 9 5.575 1.846 -0.675 1.00 0.00 O ATOM 0 H GLU A 9 0.570 0.579 1.914 1.00 0.00 H new ATOM 0 HA GLU A 9 0.919 0.232 -0.871 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.329 1.390 1.133 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.223 -0.109 0.984 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.896 0.701 -1.665 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.136 2.212 -0.811 1.00 0.00 H new ATOM 164 N LYS A 10 1.288 -2.393 1.027 1.00 0.00 N ATOM 165 CA LYS A 10 1.481 -3.834 1.022 1.00 0.00 C ATOM 166 C LYS A 10 0.427 -4.505 0.150 1.00 0.00 C ATOM 167 O LYS A 10 0.748 -5.323 -0.712 1.00 0.00 O ATOM 168 CB LYS A 10 1.412 -4.387 2.447 1.00 0.00 C ATOM 169 CG LYS A 10 2.009 -5.777 2.589 1.00 0.00 C ATOM 170 CD LYS A 10 1.833 -6.316 4.000 1.00 0.00 C ATOM 171 CE LYS A 10 2.933 -7.302 4.360 1.00 0.00 C ATOM 172 NZ LYS A 10 2.804 -7.790 5.761 1.00 0.00 N ATOM 0 H LYS A 10 0.953 -2.014 1.913 1.00 0.00 H new ATOM 0 HA LYS A 10 2.467 -4.049 0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.935 -3.706 3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.371 -4.413 2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.534 -6.453 1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.070 -5.746 2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.837 -5.489 4.710 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.862 -6.805 4.086 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.899 -8.150 3.676 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.905 -6.826 4.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.572 -8.460 5.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.862 -6.984 6.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.888 -8.267 5.879 1.00 0.00 H new ATOM 186 N LEU A 11 -0.835 -4.147 0.375 1.00 0.00 N ATOM 187 CA LEU A 11 -1.934 -4.712 -0.398 1.00 0.00 C ATOM 188 C LEU A 11 -1.914 -4.195 -1.834 1.00 0.00 C ATOM 189 O LEU A 11 -2.437 -4.843 -2.741 1.00 0.00 O ATOM 190 CB LEU A 11 -3.280 -4.393 0.260 1.00 0.00 C ATOM 191 CG LEU A 11 -3.567 -2.907 0.476 1.00 0.00 C ATOM 192 CD1 LEU A 11 -3.954 -2.240 -0.836 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.666 -2.725 1.513 1.00 0.00 C ATOM 0 H LEU A 11 -1.120 -3.471 1.084 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.805 -5.794 -0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.075 -4.814 -0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.323 -4.898 1.225 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.659 -2.430 0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.154 -1.183 -0.662 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.137 -2.341 -1.551 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.848 -2.717 -1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.859 -1.662 1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.576 -3.216 1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.351 -3.167 2.458 1.00 0.00 H new