USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 138 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+ -162:sc= -0.105 (180deg=-0.52) USER MOD Single : A 3 LYS NZ :NH3+ -163:sc= -0.0551 (180deg=-0.4) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 137:sc= -0.115 (180deg=-0.355) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= -0.0289 (180deg=-0.249) USER MOD Single : A 13 LYS NZ :NH3+ -130:sc= -1.78 (180deg=-3.16!) USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 -7.337 3.100 -0.139 1.00 0.08 N ATOM 23 CA LYS A 2 -6.411 2.053 -0.556 1.00 0.07 C ATOM 24 C LYS A 2 -6.633 0.771 0.240 1.00 0.08 C ATOM 25 O LYS A 2 -6.760 0.802 1.465 1.00 0.09 O ATOM 26 CB LYS A 2 -4.961 2.507 -0.367 1.00 0.08 C ATOM 27 CG LYS A 2 -4.530 3.643 -1.281 1.00 0.11 C ATOM 28 CD LYS A 2 -3.128 4.130 -0.934 1.00 0.12 C ATOM 29 CE LYS A 2 -3.102 4.838 0.411 1.00 0.62 C ATOM 30 NZ LYS A 2 -4.046 5.989 0.454 1.00 1.15 N ATOM 0 HA LYS A 2 -6.600 1.856 -1.611 1.00 0.07 H new ATOM 0 HB2 LYS A 2 -4.824 2.819 0.668 1.00 0.08 H new ATOM 0 HB3 LYS A 2 -4.302 1.654 -0.533 1.00 0.08 H new ATOM 0 HG2 LYS A 2 -4.555 3.308 -2.318 1.00 0.11 H new ATOM 0 HG3 LYS A 2 -5.236 4.469 -1.196 1.00 0.11 H new ATOM 0 HD2 LYS A 2 -2.442 3.283 -0.914 1.00 0.12 H new ATOM 0 HD3 LYS A 2 -2.775 4.808 -1.711 1.00 0.12 H new ATOM 0 HE2 LYS A 2 -3.358 4.129 1.199 1.00 0.62 H new ATOM 0 HE3 LYS A 2 -2.091 5.190 0.616 1.00 0.62 H new ATOM 0 HZ1 LYS A 2 -3.791 6.618 1.242 1.00 1.15 H new ATOM 0 HZ2 LYS A 2 -3.992 6.516 -0.441 1.00 1.15 H new ATOM 0 HZ3 LYS A 2 -5.015 5.638 0.591 1.00 1.15 H new ATOM 44 N LYS A 3 -6.681 -0.354 -0.466 1.00 0.08 N ATOM 45 CA LYS A 3 -6.851 -1.652 0.169 1.00 0.09 C ATOM 46 C LYS A 3 -5.496 -2.339 0.224 1.00 0.06 C ATOM 47 O LYS A 3 -4.914 -2.512 1.294 1.00 0.07 O ATOM 48 CB LYS A 3 -7.854 -2.510 -0.606 1.00 0.12 C ATOM 49 CG LYS A 3 -9.244 -1.895 -0.689 1.00 0.17 C ATOM 50 CD LYS A 3 -10.211 -2.793 -1.447 1.00 0.70 C ATOM 51 CE LYS A 3 -9.825 -2.923 -2.913 1.00 1.36 C ATOM 52 NZ LYS A 3 -9.781 -1.601 -3.595 1.00 2.00 N ATOM 0 H LYS A 3 -6.604 -0.391 -1.482 1.00 0.08 H new ATOM 0 HA LYS A 3 -7.243 -1.518 1.177 1.00 0.09 H new ATOM 0 HB2 LYS A 3 -7.477 -2.673 -1.616 1.00 0.12 H new ATOM 0 HB3 LYS A 3 -7.926 -3.488 -0.131 1.00 0.12 H new ATOM 0 HG2 LYS A 3 -9.624 -1.717 0.317 1.00 0.17 H new ATOM 0 HG3 LYS A 3 -9.184 -0.925 -1.183 1.00 0.17 H new ATOM 0 HD2 LYS A 3 -10.228 -3.781 -0.986 1.00 0.70 H new ATOM 0 HD3 LYS A 3 -11.220 -2.388 -1.371 1.00 0.70 H new ATOM 0 HE2 LYS A 3 -8.850 -3.404 -2.990 1.00 1.36 H new ATOM 0 HE3 LYS A 3 -10.541 -3.570 -3.421 1.00 1.36 H new ATOM 0 HZ1 LYS A 3 -9.802 -1.741 -4.625 1.00 2.00 H new ATOM 0 HZ2 LYS A 3 -10.603 -1.034 -3.306 1.00 2.00 H new ATOM 0 HZ3 LYS A 3 -8.907 -1.103 -3.331 1.00 2.00 H new ATOM 66 N ILE A 4 -5.003 -2.727 -0.945 1.00 0.05 N ATOM 67 CA ILE A 4 -3.696 -3.345 -1.056 1.00 0.05 C ATOM 68 C ILE A 4 -2.660 -2.259 -1.299 1.00 0.05 C ATOM 69 O ILE A 4 -1.525 -2.344 -0.831 1.00 0.09 O ATOM 70 CB ILE A 4 -3.651 -4.375 -2.201 1.00 0.09 C ATOM 71 CG1 ILE A 4 -4.656 -5.504 -1.945 1.00 0.13 C ATOM 72 CG2 ILE A 4 -2.245 -4.934 -2.371 1.00 0.11 C ATOM 73 CD1 ILE A 4 -4.388 -6.289 -0.678 1.00 0.56 C ATOM 0 H ILE A 4 -5.495 -2.622 -1.832 1.00 0.05 H new ATOM 0 HA ILE A 4 -3.482 -3.875 -0.128 1.00 0.05 H new ATOM 0 HB ILE A 4 -3.928 -3.871 -3.127 1.00 0.09 H new ATOM 0 HG12 ILE A 4 -5.659 -5.080 -1.892 1.00 0.13 H new ATOM 0 HG13 ILE A 4 -4.643 -6.188 -2.794 1.00 0.13 H new ATOM 0 HG21 ILE A 4 -2.238 -5.659 -3.185 1.00 0.11 H new ATOM 0 HG22 ILE A 4 -1.556 -4.122 -2.602 1.00 0.11 H new ATOM 0 HG23 ILE A 4 -1.933 -5.422 -1.448 1.00 0.11 H new ATOM 0 HD11 ILE A 4 -5.141 -7.069 -0.567 1.00 0.56 H new ATOM 0 HD12 ILE A 4 -3.399 -6.744 -0.734 1.00 0.56 H new ATOM 0 HD13 ILE A 4 -4.430 -5.619 0.181 1.00 0.56 H new ATOM 85 N LEU A 5 -3.077 -1.231 -2.034 1.00 0.05 N ATOM 86 CA LEU A 5 -2.218 -0.100 -2.340 1.00 0.07 C ATOM 87 C LEU A 5 -1.907 0.682 -1.069 1.00 0.06 C ATOM 88 O LEU A 5 -1.058 1.570 -1.069 1.00 0.08 O ATOM 89 CB LEU A 5 -2.890 0.812 -3.370 1.00 0.09 C ATOM 90 CG LEU A 5 -2.910 0.287 -4.807 1.00 0.26 C ATOM 91 CD1 LEU A 5 -3.598 -1.065 -4.881 1.00 1.43 C ATOM 92 CD2 LEU A 5 -3.607 1.282 -5.719 1.00 1.25 C ATOM 0 H LEU A 5 -4.014 -1.162 -2.430 1.00 0.05 H new ATOM 0 HA LEU A 5 -1.284 -0.473 -2.760 1.00 0.07 H new ATOM 0 HB2 LEU A 5 -3.918 0.991 -3.054 1.00 0.09 H new ATOM 0 HB3 LEU A 5 -2.381 1.776 -3.362 1.00 0.09 H new ATOM 0 HG LEU A 5 -1.879 0.163 -5.140 1.00 0.26 H new ATOM 0 HD11 LEU A 5 -3.599 -1.417 -5.913 1.00 1.43 H new ATOM 0 HD12 LEU A 5 -3.064 -1.780 -4.255 1.00 1.43 H new ATOM 0 HD13 LEU A 5 -4.625 -0.970 -4.529 1.00 1.43 H new ATOM 0 HD21 LEU A 5 -3.615 0.897 -6.739 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -4.632 1.431 -5.379 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -3.075 2.233 -5.694 1.00 1.25 H new ATOM 104 N SER A 6 -2.618 0.352 0.008 1.00 0.05 N ATOM 105 CA SER A 6 -2.419 1.009 1.297 1.00 0.06 C ATOM 106 C SER A 6 -1.139 0.505 1.941 1.00 0.07 C ATOM 107 O SER A 6 -0.194 1.267 2.145 1.00 0.09 O ATOM 108 CB SER A 6 -3.609 0.751 2.221 1.00 0.07 C ATOM 109 OG SER A 6 -3.410 1.354 3.488 1.00 0.10 O ATOM 0 H SER A 6 -3.339 -0.369 0.012 1.00 0.05 H new ATOM 0 HA SER A 6 -2.338 2.083 1.132 1.00 0.06 H new ATOM 0 HB2 SER A 6 -4.518 1.144 1.766 1.00 0.07 H new ATOM 0 HB3 SER A 6 -3.752 -0.323 2.344 1.00 0.07 H new ATOM 0 HG SER A 6 -4.185 1.176 4.060 1.00 0.10 H new ATOM 115 N LYS A 7 -1.114 -0.784 2.267 1.00 0.08 N ATOM 116 CA LYS A 7 0.072 -1.388 2.853 1.00 0.10 C ATOM 117 C LYS A 7 1.230 -1.213 1.885 1.00 0.10 C ATOM 118 O LYS A 7 2.398 -1.200 2.276 1.00 0.12 O ATOM 119 CB LYS A 7 -0.164 -2.872 3.144 1.00 0.13 C ATOM 120 CG LYS A 7 -0.510 -3.689 1.908 1.00 0.15 C ATOM 121 CD LYS A 7 -0.822 -5.135 2.262 1.00 0.21 C ATOM 122 CE LYS A 7 -2.123 -5.254 3.040 1.00 1.35 C ATOM 123 NZ LYS A 7 -2.436 -6.668 3.386 1.00 2.09 N ATOM 0 H LYS A 7 -1.897 -1.424 2.135 1.00 0.08 H new ATOM 0 HA LYS A 7 0.303 -0.899 3.799 1.00 0.10 H new ATOM 0 HB2 LYS A 7 0.731 -3.289 3.606 1.00 0.13 H new ATOM 0 HB3 LYS A 7 -0.972 -2.967 3.870 1.00 0.13 H new ATOM 0 HG2 LYS A 7 -1.368 -3.244 1.405 1.00 0.15 H new ATOM 0 HG3 LYS A 7 0.323 -3.657 1.205 1.00 0.15 H new ATOM 0 HD2 LYS A 7 -0.888 -5.727 1.349 1.00 0.21 H new ATOM 0 HD3 LYS A 7 -0.005 -5.550 2.853 1.00 0.21 H new ATOM 0 HE2 LYS A 7 -2.055 -4.663 3.954 1.00 1.35 H new ATOM 0 HE3 LYS A 7 -2.938 -4.836 2.450 1.00 1.35 H new ATOM 0 HZ1 LYS A 7 -3.330 -6.706 3.916 1.00 2.09 H new ATOM 0 HZ2 LYS A 7 -2.526 -7.227 2.514 1.00 2.09 H new ATOM 0 HZ3 LYS A 7 -1.670 -7.060 3.971 1.00 2.09 H new ATOM 137 N ILE A 8 0.877 -1.077 0.610 1.00 0.09 N ATOM 138 CA ILE A 8 1.849 -0.873 -0.452 1.00 0.10 C ATOM 139 C ILE A 8 2.308 0.582 -0.483 1.00 0.08 C ATOM 140 O ILE A 8 3.465 0.874 -0.784 1.00 0.08 O ATOM 141 CB ILE A 8 1.249 -1.253 -1.823 1.00 0.11 C ATOM 142 CG1 ILE A 8 1.196 -2.776 -1.981 1.00 0.13 C ATOM 143 CG2 ILE A 8 2.044 -0.620 -2.953 1.00 0.11 C ATOM 144 CD1 ILE A 8 2.560 -3.440 -1.992 1.00 0.16 C ATOM 0 H ILE A 8 -0.090 -1.105 0.287 1.00 0.09 H new ATOM 0 HA ILE A 8 2.706 -1.516 -0.250 1.00 0.10 H new ATOM 0 HB ILE A 8 0.230 -0.868 -1.871 1.00 0.11 H new ATOM 0 HG12 ILE A 8 0.605 -3.196 -1.167 1.00 0.13 H new ATOM 0 HG13 ILE A 8 0.678 -3.018 -2.909 1.00 0.13 H new ATOM 0 HG21 ILE A 8 1.604 -0.901 -3.910 1.00 0.11 H new ATOM 0 HG22 ILE A 8 2.024 0.465 -2.849 1.00 0.11 H new ATOM 0 HG23 ILE A 8 3.076 -0.969 -2.912 1.00 0.11 H new ATOM 0 HD11 ILE A 8 2.439 -4.517 -2.107 1.00 0.16 H new ATOM 0 HD12 ILE A 8 3.148 -3.050 -2.823 1.00 0.16 H new ATOM 0 HD13 ILE A 8 3.074 -3.231 -1.054 1.00 0.16 H new ATOM 156 N LYS A 9 1.383 1.489 -0.178 1.00 0.08 N ATOM 157 CA LYS A 9 1.674 2.918 -0.159 1.00 0.07 C ATOM 158 C LYS A 9 2.965 3.199 0.604 1.00 0.04 C ATOM 159 O LYS A 9 3.716 4.114 0.264 1.00 0.07 O ATOM 160 CB LYS A 9 0.515 3.681 0.487 1.00 0.11 C ATOM 161 CG LYS A 9 0.610 5.190 0.316 1.00 0.17 C ATOM 162 CD LYS A 9 0.139 5.929 1.560 1.00 0.31 C ATOM 163 CE LYS A 9 1.088 5.716 2.729 1.00 0.95 C ATOM 164 NZ LYS A 9 2.470 6.169 2.412 1.00 1.63 N ATOM 0 H LYS A 9 0.419 1.256 0.061 1.00 0.08 H new ATOM 0 HA LYS A 9 1.799 3.254 -1.188 1.00 0.07 H new ATOM 0 HB2 LYS A 9 -0.424 3.333 0.056 1.00 0.11 H new ATOM 0 HB3 LYS A 9 0.484 3.445 1.551 1.00 0.11 H new ATOM 0 HG2 LYS A 9 1.641 5.467 0.097 1.00 0.17 H new ATOM 0 HG3 LYS A 9 0.009 5.498 -0.539 1.00 0.17 H new ATOM 0 HD2 LYS A 9 0.061 6.994 1.343 1.00 0.31 H new ATOM 0 HD3 LYS A 9 -0.859 5.585 1.833 1.00 0.31 H new ATOM 0 HE2 LYS A 9 0.719 6.258 3.600 1.00 0.95 H new ATOM 0 HE3 LYS A 9 1.105 4.659 2.995 1.00 0.95 H new ATOM 0 HZ1 LYS A 9 2.860 6.689 3.224 1.00 1.63 H new ATOM 0 HZ2 LYS A 9 3.068 5.343 2.210 1.00 1.63 H new ATOM 0 HZ3 LYS A 9 2.449 6.792 1.580 1.00 1.63 H new ATOM 178 N LYS A 10 3.213 2.402 1.638 1.00 0.06 N ATOM 179 CA LYS A 10 4.410 2.557 2.459 1.00 0.10 C ATOM 180 C LYS A 10 5.558 1.705 1.926 1.00 0.11 C ATOM 181 O LYS A 10 6.729 2.016 2.143 1.00 0.16 O ATOM 182 CB LYS A 10 4.107 2.173 3.908 1.00 0.15 C ATOM 183 CG LYS A 10 3.037 3.034 4.556 1.00 0.20 C ATOM 184 CD LYS A 10 2.704 2.551 5.959 1.00 0.28 C ATOM 185 CE LYS A 10 1.686 3.456 6.633 1.00 1.21 C ATOM 186 NZ LYS A 10 2.217 4.833 6.839 1.00 2.02 N ATOM 0 H LYS A 10 2.600 1.640 1.928 1.00 0.06 H new ATOM 0 HA LYS A 10 4.714 3.603 2.418 1.00 0.10 H new ATOM 0 HB2 LYS A 10 3.791 1.130 3.940 1.00 0.15 H new ATOM 0 HB3 LYS A 10 5.024 2.246 4.493 1.00 0.15 H new ATOM 0 HG2 LYS A 10 3.378 4.069 4.598 1.00 0.20 H new ATOM 0 HG3 LYS A 10 2.136 3.020 3.942 1.00 0.20 H new ATOM 0 HD2 LYS A 10 2.314 1.534 5.912 1.00 0.28 H new ATOM 0 HD3 LYS A 10 3.614 2.516 6.558 1.00 0.28 H new ATOM 0 HE2 LYS A 10 0.783 3.502 6.025 1.00 1.21 H new ATOM 0 HE3 LYS A 10 1.401 3.029 7.595 1.00 1.21 H new ATOM 0 HZ1 LYS A 10 1.602 5.347 7.501 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 3.179 4.779 7.231 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 2.242 5.335 5.929 1.00 2.02 H new ATOM 200 N LEU A 11 5.215 0.629 1.225 1.00 0.08 N ATOM 201 CA LEU A 11 6.216 -0.275 0.669 1.00 0.12 C ATOM 202 C LEU A 11 6.826 0.285 -0.614 1.00 0.13 C ATOM 203 O LEU A 11 8.006 0.632 -0.646 1.00 0.17 O ATOM 204 CB LEU A 11 5.595 -1.647 0.399 1.00 0.13 C ATOM 205 CG LEU A 11 5.195 -2.436 1.646 1.00 0.13 C ATOM 206 CD1 LEU A 11 4.350 -3.643 1.266 1.00 0.16 C ATOM 207 CD2 LEU A 11 6.432 -2.873 2.420 1.00 0.18 C ATOM 0 H LEU A 11 4.251 0.362 1.028 1.00 0.08 H new ATOM 0 HA LEU A 11 7.015 -0.378 1.403 1.00 0.12 H new ATOM 0 HB2 LEU A 11 4.712 -1.512 -0.225 1.00 0.13 H new ATOM 0 HB3 LEU A 11 6.304 -2.242 -0.176 1.00 0.13 H new ATOM 0 HG LEU A 11 4.599 -1.787 2.287 1.00 0.13 H new ATOM 0 HD11 LEU A 11 4.075 -4.192 2.166 1.00 0.16 H new ATOM 0 HD12 LEU A 11 3.447 -3.309 0.755 1.00 0.16 H new ATOM 0 HD13 LEU A 11 4.922 -4.294 0.604 1.00 0.16 H new ATOM 0 HD21 LEU A 11 6.129 -3.433 3.304 1.00 0.18 H new ATOM 0 HD22 LEU A 11 7.054 -3.505 1.786 1.00 0.18 H new ATOM 0 HD23 LEU A 11 7.000 -1.994 2.725 1.00 0.18 H new ATOM 219 N LEU A 12 6.019 0.368 -1.668 1.00 0.12 N ATOM 220 CA LEU A 12 6.497 0.882 -2.949 1.00 0.16 C ATOM 221 C LEU A 12 5.520 1.888 -3.556 1.00 0.18 C ATOM 222 O LEU A 12 5.829 3.074 -3.660 1.00 0.26 O ATOM 223 CB LEU A 12 6.745 -0.267 -3.933 1.00 0.24 C ATOM 224 CG LEU A 12 5.717 -1.401 -3.893 1.00 0.19 C ATOM 225 CD1 LEU A 12 5.477 -1.950 -5.289 1.00 0.30 C ATOM 226 CD2 LEU A 12 6.184 -2.508 -2.961 1.00 0.24 C ATOM 0 H LEU A 12 5.038 0.088 -1.662 1.00 0.12 H new ATOM 0 HA LEU A 12 7.437 1.400 -2.760 1.00 0.16 H new ATOM 0 HB2 LEU A 12 6.770 0.142 -4.943 1.00 0.24 H new ATOM 0 HB3 LEU A 12 7.731 -0.687 -3.734 1.00 0.24 H new ATOM 0 HG LEU A 12 4.777 -1.001 -3.512 1.00 0.19 H new ATOM 0 HD11 LEU A 12 4.744 -2.755 -5.242 1.00 0.30 H new ATOM 0 HD12 LEU A 12 5.102 -1.155 -5.933 1.00 0.30 H new ATOM 0 HD13 LEU A 12 6.413 -2.335 -5.695 1.00 0.30 H new ATOM 0 HD21 LEU A 12 5.442 -3.306 -2.944 1.00 0.24 H new ATOM 0 HD22 LEU A 12 7.136 -2.904 -3.315 1.00 0.24 H new ATOM 0 HD23 LEU A 12 6.310 -2.108 -1.955 1.00 0.24 H new ATOM 238 N LYS A 13 4.342 1.406 -3.952 1.00 0.24 N ATOM 239 CA LYS A 13 3.324 2.262 -4.558 1.00 0.34 C ATOM 240 C LYS A 13 3.855 2.919 -5.830 1.00 0.74 C ATOM 241 O LYS A 13 4.458 4.009 -5.727 1.00 1.46 O ATOM 242 CB LYS A 13 2.861 3.335 -3.565 1.00 0.26 C ATOM 243 CG LYS A 13 1.827 4.293 -4.139 1.00 0.26 C ATOM 244 CD LYS A 13 0.499 3.597 -4.400 1.00 0.77 C ATOM 245 CE LYS A 13 -0.509 3.878 -3.294 1.00 0.29 C ATOM 246 NZ LYS A 13 -0.813 5.331 -3.178 1.00 1.13 N ATOM 247 OXT LYS A 13 3.663 2.337 -6.918 1.00 1.39 O ATOM 0 H LYS A 13 4.070 0.427 -3.864 1.00 0.24 H new ATOM 0 HA LYS A 13 2.471 1.637 -4.821 1.00 0.34 H new ATOM 0 HB2 LYS A 13 2.442 2.847 -2.685 1.00 0.26 H new ATOM 0 HB3 LYS A 13 3.727 3.906 -3.231 1.00 0.26 H new ATOM 0 HG2 LYS A 13 1.674 5.121 -3.447 1.00 0.26 H new ATOM 0 HG3 LYS A 13 2.203 4.720 -5.069 1.00 0.26 H new ATOM 0 HD2 LYS A 13 0.094 3.931 -5.355 1.00 0.77 H new ATOM 0 HD3 LYS A 13 0.661 2.522 -4.481 1.00 0.77 H new ATOM 0 HE2 LYS A 13 -1.429 3.329 -3.493 1.00 0.29 H new ATOM 0 HE3 LYS A 13 -0.118 3.512 -2.345 1.00 0.29 H new ATOM 0 HZ1 LYS A 13 -0.720 5.627 -2.185 1.00 1.13 H new ATOM 0 HZ2 LYS A 13 -0.147 5.873 -3.765 1.00 1.13 H new ATOM 0 HZ3 LYS A 13 -1.785 5.509 -3.503 1.00 1.13 H new