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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -63:sc= 1.1 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.910 5.560 10.752 1.00 0.00 N ATOM 36 CA LYS A 3 1.744 4.815 9.814 1.00 0.00 C ATOM 37 C LYS A 3 0.968 3.681 9.163 1.00 0.00 C ATOM 38 O LYS A 3 1.562 2.784 8.564 1.00 0.00 O ATOM 39 CB LYS A 3 2.983 4.265 10.522 1.00 0.00 C ATOM 40 CG LYS A 3 2.668 3.514 11.805 1.00 0.00 C ATOM 41 CD LYS A 3 3.586 2.316 11.990 1.00 0.00 C ATOM 42 CE LYS A 3 2.939 1.241 12.850 1.00 0.00 C ATOM 43 NZ LYS A 3 2.982 -0.095 12.194 1.00 0.00 N ATOM 0 HA LYS A 3 2.058 5.504 9.030 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.514 3.599 9.842 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.657 5.091 10.750 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.771 4.187 12.656 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.631 3.179 11.787 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.841 1.899 11.016 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.519 2.640 12.452 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.449 1.190 13.812 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.903 1.513 13.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.531 -0.800 12.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.473 -0.053 11.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.971 -0.366 12.024 1.00 0.00 H new ATOM 57 N VAL A 4 -0.363 3.744 9.225 1.00 0.00 N ATOM 58 CA VAL A 4 -1.184 2.732 8.572 1.00 0.00 C ATOM 59 C VAL A 4 -0.803 2.678 7.100 1.00 0.00 C ATOM 60 O VAL A 4 -1.045 1.691 6.405 1.00 0.00 O ATOM 61 CB VAL A 4 -2.689 3.031 8.706 1.00 0.00 C ATOM 62 CG1 VAL A 4 -3.515 1.888 8.136 1.00 0.00 C ATOM 63 CG2 VAL A 4 -3.053 3.289 10.160 1.00 0.00 C ATOM 0 H VAL A 4 -0.885 4.472 9.712 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.000 1.774 9.058 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.915 3.930 8.133 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.575 2.118 8.240 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.274 1.756 7.081 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.288 0.970 8.678 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.120 3.499 10.236 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.812 2.409 10.757 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.488 4.144 10.530 1.00 0.00 H new ATOM 73 N SER A 5 -0.164 3.760 6.659 1.00 0.00 N ATOM 74 CA SER A 5 0.325 3.904 5.301 1.00 0.00 C ATOM 75 C SER A 5 0.969 2.617 4.817 1.00 0.00 C ATOM 76 O SER A 5 0.918 2.282 3.635 1.00 0.00 O ATOM 77 CB SER A 5 1.346 5.039 5.270 1.00 0.00 C ATOM 78 OG SER A 5 1.596 5.476 3.946 1.00 0.00 O ATOM 0 H SER A 5 0.028 4.570 7.249 1.00 0.00 H new ATOM 0 HA SER A 5 -0.512 4.129 4.640 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.981 5.875 5.867 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.278 4.704 5.726 1.00 0.00 H new ATOM 0 HG SER A 5 1.991 4.743 3.429 1.00 0.00 H new ATOM 84 N LYS A 6 1.569 1.902 5.752 1.00 0.00 N ATOM 85 CA LYS A 6 2.227 0.638 5.452 1.00 0.00 C ATOM 86 C LYS A 6 1.232 -0.338 4.842 1.00 0.00 C ATOM 87 O LYS A 6 1.513 -0.973 3.825 1.00 0.00 O ATOM 88 CB LYS A 6 2.847 0.044 6.719 1.00 0.00 C ATOM 89 CG LYS A 6 4.352 -0.149 6.627 1.00 0.00 C ATOM 90 CD LYS A 6 4.713 -1.591 6.304 1.00 0.00 C ATOM 91 CE LYS A 6 5.340 -1.715 4.925 1.00 0.00 C ATOM 92 NZ LYS A 6 6.807 -1.462 4.956 1.00 0.00 N ATOM 0 H LYS A 6 1.615 2.176 6.733 1.00 0.00 H new ATOM 0 HA LYS A 6 3.024 0.822 4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.624 0.697 7.563 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.378 -0.918 6.927 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.757 0.509 5.858 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.815 0.140 7.571 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.406 -1.970 7.055 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.818 -2.211 6.354 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.152 -2.713 4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.864 -1.008 4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.196 -1.556 3.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.986 -0.500 5.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.265 -2.152 5.585 1.00 0.00 H new ATOM 106 N ARG A 7 0.058 -0.440 5.458 1.00 0.00 N ATOM 107 CA ARG A 7 -0.981 -1.325 4.954 1.00 0.00 C ATOM 108 C ARG A 7 -1.411 -0.873 3.567 1.00 0.00 C ATOM 109 O ARG A 7 -1.599 -1.689 2.664 1.00 0.00 O ATOM 110 CB ARG A 7 -2.184 -1.341 5.897 1.00 0.00 C ATOM 111 CG ARG A 7 -2.114 -2.429 6.956 1.00 0.00 C ATOM 112 CD ARG A 7 -1.723 -1.863 8.312 1.00 0.00 C ATOM 113 NE ARG A 7 -0.805 -2.745 9.030 1.00 0.00 N ATOM 114 CZ ARG A 7 -0.138 -2.388 10.124 1.00 0.00 C ATOM 115 NH1 ARG A 7 -0.283 -1.169 10.630 1.00 0.00 N ATOM 116 NH2 ARG A 7 0.677 -3.251 10.715 1.00 0.00 N ATOM 0 H ARG A 7 -0.194 0.076 6.301 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.579 -2.337 4.896 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.262 -0.372 6.389 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.093 -1.475 5.310 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.081 -2.926 7.033 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.390 -3.186 6.654 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.257 -0.887 8.177 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.620 -1.707 8.912 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.668 -3.690 8.671 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.908 -0.501 10.180 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.231 -0.901 11.469 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.792 -4.189 10.331 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.188 -2.977 11.554 1.00 0.00 H new ATOM 130 N LEU A 8 -1.544 0.439 3.400 1.00 0.00 N ATOM 131 CA LEU A 8 -1.927 1.003 2.117 1.00 0.00 C ATOM 132 C LEU A 8 -0.820 0.761 1.104 1.00 0.00 C ATOM 133 O LEU A 8 -1.082 0.425 -0.051 1.00 0.00 O ATOM 134 CB LEU A 8 -2.210 2.501 2.248 1.00 0.00 C ATOM 135 CG LEU A 8 -3.572 2.850 2.851 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.466 4.084 3.734 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.601 3.067 1.751 1.00 0.00 C ATOM 0 H LEU A 8 -1.392 1.127 4.137 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.840 0.515 1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.431 2.950 2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.139 2.957 1.260 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.899 2.014 3.469 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.445 4.316 4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.760 3.893 4.543 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.117 4.928 3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.564 3.314 2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.278 3.885 1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.698 2.157 1.159 1.00 0.00 H new ATOM 149 N GLU A 9 0.425 0.909 1.549 1.00 0.00 N ATOM 150 CA GLU A 9 1.563 0.675 0.677 1.00 0.00 C ATOM 151 C GLU A 9 1.600 -0.793 0.266 1.00 0.00 C ATOM 152 O GLU A 9 2.101 -1.137 -0.805 1.00 0.00 O ATOM 153 CB GLU A 9 2.868 1.068 1.374 1.00 0.00 C ATOM 154 CG GLU A 9 3.641 2.156 0.647 1.00 0.00 C ATOM 155 CD GLU A 9 3.046 3.534 0.858 1.00 0.00 C ATOM 156 OE1 GLU A 9 2.737 3.876 2.019 1.00 0.00 O ATOM 157 OE2 GLU A 9 2.887 4.272 -0.137 1.00 0.00 O ATOM 0 H GLU A 9 0.666 1.187 2.500 1.00 0.00 H new ATOM 0 HA GLU A 9 1.457 1.293 -0.215 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.642 1.408 2.385 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.500 0.185 1.468 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.675 2.154 0.992 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.660 1.932 -0.420 1.00 0.00 H new ATOM 164 N LYS A 10 1.048 -1.654 1.121 1.00 0.00 N ATOM 165 CA LYS A 10 1.001 -3.080 0.839 1.00 0.00 C ATOM 166 C LYS A 10 0.020 -3.358 -0.294 1.00 0.00 C ATOM 167 O LYS A 10 0.357 -4.028 -1.271 1.00 0.00 O ATOM 168 CB LYS A 10 0.591 -3.857 2.093 1.00 0.00 C ATOM 169 CG LYS A 10 1.485 -5.050 2.390 1.00 0.00 C ATOM 170 CD LYS A 10 1.203 -6.208 1.444 1.00 0.00 C ATOM 171 CE LYS A 10 2.318 -6.380 0.424 1.00 0.00 C ATOM 172 NZ LYS A 10 2.627 -7.815 0.175 1.00 0.00 N ATOM 0 H LYS A 10 0.629 -1.385 2.011 1.00 0.00 H new ATOM 0 HA LYS A 10 1.995 -3.409 0.534 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.604 -3.182 2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.436 -4.203 1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.530 -4.753 2.302 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.331 -5.374 3.419 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.088 -7.128 2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.259 -6.035 0.927 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.030 -5.903 -0.513 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.215 -5.872 0.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.392 -7.889 -0.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.927 -8.265 1.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.778 -8.295 -0.187 1.00 0.00 H new ATOM 186 N LEU A 11 -1.193 -2.828 -0.160 1.00 0.00 N ATOM 187 CA LEU A 11 -2.221 -3.010 -1.178 1.00 0.00 C ATOM 188 C LEU A 11 -1.881 -2.224 -2.442 1.00 0.00 C ATOM 189 O LEU A 11 -2.370 -2.537 -3.528 1.00 0.00 O ATOM 190 CB LEU A 11 -3.591 -2.584 -0.644 1.00 0.00 C ATOM 191 CG LEU A 11 -3.667 -1.156 -0.100 1.00 0.00 C ATOM 192 CD1 LEU A 11 -3.862 -0.161 -1.234 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.792 -1.034 0.917 1.00 0.00 C ATOM 0 H LEU A 11 -1.487 -2.270 0.642 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.259 -4.070 -1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.323 -2.689 -1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.884 -3.273 0.148 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.725 -0.927 0.398 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.914 0.849 -0.827 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.024 -0.230 -1.927 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.789 -0.387 -1.761 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.832 -0.012 1.294 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.741 -1.283 0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.610 -1.719 1.745 1.00 0.00 H new