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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 156:sc=-0.00547 (180deg=-0.337) USER MOD Single : A 7 LYS NZ :NH3+ 156:sc= -0.632 (180deg=-1.19) USER MOD Single : A 8 LYS NZ :NH3+ -175:sc= 0.21 (180deg=0.174) USER MOD Single : A 9 LYS NZ :NH3+ -146:sc= -0.281 (180deg=-1.25!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -36:sc= 0.0743 USER MOD Single : A 15 LYS NZ :NH3+ 159:sc= -0.2 (180deg=-0.867) USER MOD ----------------------------------------------------------------- ATOM 53 N LYS A 4 -3.151 7.323 -1.409 1.00 0.00 N ATOM 54 CA LYS A 4 -1.763 7.135 -1.715 1.00 0.00 C ATOM 55 C LYS A 4 -1.020 6.537 -0.530 1.00 0.00 C ATOM 56 O LYS A 4 -0.043 5.807 -0.701 1.00 0.00 O ATOM 57 CB LYS A 4 -1.187 8.466 -2.159 1.00 0.00 C ATOM 58 CG LYS A 4 -1.119 9.501 -1.049 1.00 0.00 C ATOM 59 CD LYS A 4 -1.964 10.721 -1.381 1.00 0.00 C ATOM 60 CE LYS A 4 -2.391 11.470 -0.128 1.00 0.00 C ATOM 61 NZ LYS A 4 -1.957 12.894 -0.159 1.00 0.00 N ATOM 0 HA LYS A 4 -1.647 6.419 -2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.185 8.304 -2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.793 8.860 -2.975 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.465 9.059 -0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.084 9.804 -0.894 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.398 11.390 -2.029 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.848 10.410 -1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.475 11.423 -0.028 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.969 10.980 0.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.267 13.370 0.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.920 12.940 -0.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.380 13.368 -0.982 1.00 0.00 H new ATOM 75 N LYS A 5 -1.510 6.807 0.669 1.00 0.00 N ATOM 76 CA LYS A 5 -0.904 6.252 1.867 1.00 0.00 C ATOM 77 C LYS A 5 -1.359 4.807 2.046 1.00 0.00 C ATOM 78 O LYS A 5 -0.580 3.933 2.445 1.00 0.00 O ATOM 79 CB LYS A 5 -1.256 7.095 3.098 1.00 0.00 C ATOM 80 CG LYS A 5 -2.700 6.962 3.562 1.00 0.00 C ATOM 81 CD LYS A 5 -3.331 8.322 3.824 1.00 0.00 C ATOM 82 CE LYS A 5 -2.633 9.056 4.958 1.00 0.00 C ATOM 83 NZ LYS A 5 -1.830 10.208 4.463 1.00 0.00 N ATOM 0 H LYS A 5 -2.320 7.403 0.838 1.00 0.00 H new ATOM 0 HA LYS A 5 0.180 6.270 1.757 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.596 6.811 3.918 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.054 8.143 2.875 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.278 6.431 2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.737 6.362 4.471 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.285 8.925 2.917 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.385 8.193 4.068 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.376 9.412 5.672 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.983 8.364 5.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.711 10.902 5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.896 9.872 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.321 10.655 3.663 1.00 0.00 H new ATOM 97 N PHE A 6 -2.622 4.552 1.725 1.00 0.00 N ATOM 98 CA PHE A 6 -3.152 3.206 1.839 1.00 0.00 C ATOM 99 C PHE A 6 -2.766 2.369 0.621 1.00 0.00 C ATOM 100 O PHE A 6 -2.779 1.136 0.667 1.00 0.00 O ATOM 101 CB PHE A 6 -4.667 3.229 2.107 1.00 0.00 C ATOM 102 CG PHE A 6 -5.583 3.367 0.916 1.00 0.00 C ATOM 103 CD1 PHE A 6 -5.107 3.681 -0.341 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.949 3.200 1.080 1.00 0.00 C ATOM 105 CE1 PHE A 6 -5.963 3.831 -1.407 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.811 3.344 0.013 1.00 0.00 C ATOM 107 CZ PHE A 6 -7.310 3.664 -1.232 1.00 0.00 C ATOM 0 H PHE A 6 -3.286 5.250 1.389 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.700 2.720 2.704 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.930 2.309 2.629 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.875 4.053 2.789 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.045 3.811 -0.490 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.343 2.954 2.055 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.572 4.081 -2.382 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.873 3.207 0.151 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.982 3.783 -2.069 1.00 0.00 H new ATOM 117 N LYS A 7 -2.356 3.044 -0.453 1.00 0.00 N ATOM 118 CA LYS A 7 -1.904 2.347 -1.639 1.00 0.00 C ATOM 119 C LYS A 7 -0.518 1.814 -1.336 1.00 0.00 C ATOM 120 O LYS A 7 -0.110 0.748 -1.798 1.00 0.00 O ATOM 121 CB LYS A 7 -1.847 3.274 -2.857 1.00 0.00 C ATOM 122 CG LYS A 7 -2.769 2.862 -3.999 1.00 0.00 C ATOM 123 CD LYS A 7 -4.140 2.427 -3.498 1.00 0.00 C ATOM 124 CE LYS A 7 -4.363 0.937 -3.699 1.00 0.00 C ATOM 125 NZ LYS A 7 -5.796 0.559 -3.534 1.00 0.00 N ATOM 0 H LYS A 7 -2.330 4.062 -0.519 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.601 1.546 -1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.106 4.285 -2.543 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.822 3.308 -3.226 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.884 3.696 -4.691 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.311 2.045 -4.558 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.235 2.670 -2.440 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.914 2.985 -4.024 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.025 0.651 -4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.757 0.380 -2.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.984 -0.323 -4.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.004 0.418 -2.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.401 1.317 -3.909 1.00 0.00 H new ATOM 139 N LYS A 8 0.184 2.586 -0.508 1.00 0.00 N ATOM 140 CA LYS A 8 1.519 2.250 -0.060 1.00 0.00 C ATOM 141 C LYS A 8 1.497 0.900 0.603 1.00 0.00 C ATOM 142 O LYS A 8 2.232 -0.029 0.240 1.00 0.00 O ATOM 143 CB LYS A 8 1.990 3.318 0.920 1.00 0.00 C ATOM 144 CG LYS A 8 2.986 4.281 0.310 1.00 0.00 C ATOM 145 CD LYS A 8 2.521 4.712 -1.066 1.00 0.00 C ATOM 146 CE LYS A 8 2.615 6.219 -1.245 1.00 0.00 C ATOM 147 NZ LYS A 8 1.961 6.672 -2.503 1.00 0.00 N ATOM 0 H LYS A 8 -0.167 3.466 -0.131 1.00 0.00 H new ATOM 0 HA LYS A 8 2.205 2.211 -0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.127 3.877 1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.443 2.835 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.100 5.154 0.953 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.965 3.807 0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.125 4.217 -1.826 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.491 4.391 -1.219 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.148 6.715 -0.394 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.663 6.519 -1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.121 7.692 -2.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.366 6.156 -3.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.939 6.485 -2.450 1.00 0.00 H new ATOM 161 N LYS A 9 0.612 0.796 1.564 1.00 0.00 N ATOM 162 CA LYS A 9 0.440 -0.455 2.281 1.00 0.00 C ATOM 163 C LYS A 9 0.006 -1.543 1.313 1.00 0.00 C ATOM 164 O LYS A 9 0.253 -2.729 1.540 1.00 0.00 O ATOM 165 CB LYS A 9 -0.568 -0.308 3.429 1.00 0.00 C ATOM 166 CG LYS A 9 -2.019 -0.523 3.016 1.00 0.00 C ATOM 167 CD LYS A 9 -2.921 0.572 3.554 1.00 0.00 C ATOM 168 CE LYS A 9 -3.842 0.051 4.646 1.00 0.00 C ATOM 169 NZ LYS A 9 -4.630 -1.127 4.191 1.00 0.00 N ATOM 0 H LYS A 9 0.001 1.553 1.870 1.00 0.00 H new ATOM 0 HA LYS A 9 1.395 -0.735 2.725 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.315 -1.022 4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.468 0.688 3.860 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.088 -0.551 1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.362 -1.491 3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.312 1.385 3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.517 0.986 2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.251 -0.223 5.520 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.522 0.844 4.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.569 -1.110 4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.737 -1.094 3.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.135 -2.001 4.460 1.00 0.00 H new ATOM 183 N LEU A 10 -0.611 -1.130 0.211 1.00 0.00 N ATOM 184 CA LEU A 10 -1.037 -2.076 -0.803 1.00 0.00 C ATOM 185 C LEU A 10 0.160 -2.490 -1.641 1.00 0.00 C ATOM 186 O LEU A 10 0.105 -3.466 -2.389 1.00 0.00 O ATOM 187 CB LEU A 10 -2.136 -1.482 -1.685 1.00 0.00 C ATOM 188 CG LEU A 10 -2.877 -2.498 -2.554 1.00 0.00 C ATOM 189 CD1 LEU A 10 -4.290 -2.020 -2.848 1.00 0.00 C ATOM 190 CD2 LEU A 10 -2.114 -2.750 -3.847 1.00 0.00 C ATOM 0 H LEU A 10 -0.824 -0.155 0.002 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.453 -2.955 -0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.859 -0.974 -1.048 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.694 -0.725 -2.332 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.942 -3.438 -2.006 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.802 -2.756 -3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.833 -1.893 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.249 -1.067 -3.376 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.656 -3.476 -4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.016 -1.816 -4.400 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.123 -3.139 -3.615 1.00 0.00 H new ATOM 202 N LEU A 11 1.262 -1.764 -1.475 1.00 0.00 N ATOM 203 CA LEU A 11 2.486 -2.089 -2.181 1.00 0.00 C ATOM 204 C LEU A 11 3.065 -3.320 -1.532 1.00 0.00 C ATOM 205 O LEU A 11 3.415 -4.296 -2.193 1.00 0.00 O ATOM 206 CB LEU A 11 3.482 -0.940 -2.098 1.00 0.00 C ATOM 207 CG LEU A 11 2.914 0.426 -2.462 1.00 0.00 C ATOM 208 CD1 LEU A 11 3.960 1.509 -2.240 1.00 0.00 C ATOM 209 CD2 LEU A 11 2.434 0.434 -3.905 1.00 0.00 C ATOM 0 H LEU A 11 1.327 -0.953 -0.860 1.00 0.00 H new ATOM 0 HA LEU A 11 2.275 -2.265 -3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.879 -0.894 -1.084 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.321 -1.157 -2.759 1.00 0.00 H new ATOM 0 HG LEU A 11 2.061 0.632 -1.816 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.540 2.480 -2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.260 1.516 -1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.830 1.308 -2.865 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.031 1.417 -4.149 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.270 0.210 -4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.656 -0.319 -4.034 1.00 0.00 H new ATOM 221 N LYS A 12 3.115 -3.276 -0.208 1.00 0.00 N ATOM 222 CA LYS A 12 3.598 -4.402 0.564 1.00 0.00 C ATOM 223 C LYS A 12 2.756 -5.625 0.213 1.00 0.00 C ATOM 224 O LYS A 12 3.271 -6.740 0.096 1.00 0.00 O ATOM 225 CB LYS A 12 3.521 -4.087 2.065 1.00 0.00 C ATOM 226 CG LYS A 12 3.155 -5.278 2.936 1.00 0.00 C ATOM 227 CD LYS A 12 1.650 -5.495 2.974 1.00 0.00 C ATOM 228 CE LYS A 12 1.193 -6.017 4.326 1.00 0.00 C ATOM 229 NZ LYS A 12 -0.275 -6.262 4.361 1.00 0.00 N ATOM 0 H LYS A 12 2.826 -2.472 0.349 1.00 0.00 H new ATOM 0 HA LYS A 12 4.642 -4.604 0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.484 -3.695 2.392 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.786 -3.298 2.221 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.644 -6.174 2.554 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.527 -5.119 3.948 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.141 -4.556 2.755 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.364 -6.202 2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.721 -6.943 4.555 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.459 -5.298 5.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.545 -6.617 5.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.780 -5.373 4.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.527 -6.967 3.639 1.00 0.00 H new ATOM 243 N SER A 13 1.455 -5.396 0.016 1.00 0.00 N ATOM 244 CA SER A 13 0.549 -6.474 -0.352 1.00 0.00 C ATOM 245 C SER A 13 0.856 -6.928 -1.771 1.00 0.00 C ATOM 246 O SER A 13 0.820 -8.121 -2.078 1.00 0.00 O ATOM 247 CB SER A 13 -0.907 -6.015 -0.241 1.00 0.00 C ATOM 248 OG SER A 13 -1.279 -5.217 -1.349 1.00 0.00 O ATOM 0 H SER A 13 1.014 -4.481 0.105 1.00 0.00 H new ATOM 0 HA SER A 13 0.692 -7.310 0.332 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.561 -6.885 -0.180 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.043 -5.449 0.680 1.00 0.00 H new ATOM 0 HG SER A 13 -0.518 -4.665 -1.625 1.00 0.00 H new ATOM 254 N LEU A 14 1.183 -5.962 -2.627 1.00 0.00 N ATOM 255 CA LEU A 14 1.527 -6.244 -4.013 1.00 0.00 C ATOM 256 C LEU A 14 2.797 -7.085 -4.064 1.00 0.00 C ATOM 257 O LEU A 14 2.906 -8.025 -4.852 1.00 0.00 O ATOM 258 CB LEU A 14 1.706 -4.928 -4.793 1.00 0.00 C ATOM 259 CG LEU A 14 2.957 -4.824 -5.677 1.00 0.00 C ATOM 260 CD1 LEU A 14 2.674 -3.966 -6.898 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.125 -4.248 -4.889 1.00 0.00 C ATOM 0 H LEU A 14 1.216 -4.973 -2.380 1.00 0.00 H new ATOM 0 HA LEU A 14 0.719 -6.807 -4.480 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.829 -4.782 -5.424 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.724 -4.106 -4.077 1.00 0.00 H new ATOM 0 HG LEU A 14 3.225 -5.827 -6.009 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.571 -3.903 -7.514 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.867 -4.413 -7.478 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.381 -2.966 -6.580 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.002 -4.183 -5.533 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.865 -3.253 -4.528 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.346 -4.895 -4.040 1.00 0.00 H new ATOM 273 N LYS A 15 3.754 -6.741 -3.205 1.00 0.00 N ATOM 274 CA LYS A 15 5.019 -7.464 -3.134 1.00 0.00 C ATOM 275 C LYS A 15 4.765 -8.960 -3.025 1.00 0.00 C ATOM 276 O LYS A 15 5.124 -9.730 -3.916 1.00 0.00 O ATOM 277 CB LYS A 15 5.843 -6.984 -1.936 1.00 0.00 C ATOM 278 CG LYS A 15 7.162 -7.723 -1.767 1.00 0.00 C ATOM 279 CD LYS A 15 7.007 -8.956 -0.889 1.00 0.00 C ATOM 280 CE LYS A 15 8.357 -9.505 -0.454 1.00 0.00 C ATOM 281 NZ LYS A 15 9.176 -8.478 0.248 1.00 0.00 N ATOM 0 H LYS A 15 3.676 -5.965 -2.548 1.00 0.00 H new ATOM 0 HA LYS A 15 5.581 -7.267 -4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.045 -5.919 -2.048 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.251 -7.102 -1.028 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.542 -8.018 -2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.901 -7.053 -1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.415 -8.705 -0.009 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.459 -9.725 -1.433 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.206 -10.360 0.204 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.900 -9.867 -1.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.901 -8.948 0.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.638 -7.864 -0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.562 -7.904 0.861 1.00 0.00 H new