USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 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 Set 1.1: A 8 LYS NZ :NH3+ 155:sc= 0.776 (180deg=-0.78) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 150:sc= -0.47 (180deg=-1.79!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -130:sc= -2.75! (180deg=-5.63!) USER MOD Single : A 12 LYS NZ :NH3+ -145:sc= 0.0159 (180deg=-0.162) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N LYS A 4 -2.784 7.324 -1.349 1.00 0.00 N ATOM 54 CA LYS A 4 -1.346 7.194 -1.344 1.00 0.00 C ATOM 55 C LYS A 4 -0.873 6.446 -0.104 1.00 0.00 C ATOM 56 O LYS A 4 0.127 5.728 -0.140 1.00 0.00 O ATOM 57 CB LYS A 4 -0.715 8.579 -1.436 1.00 0.00 C ATOM 58 CG LYS A 4 -0.969 9.448 -0.214 1.00 0.00 C ATOM 59 CD LYS A 4 -1.959 10.561 -0.519 1.00 0.00 C ATOM 60 CE LYS A 4 -2.219 11.434 0.699 1.00 0.00 C ATOM 61 NZ LYS A 4 -1.951 12.869 0.415 1.00 0.00 N ATOM 0 HA LYS A 4 -1.033 6.609 -2.209 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.360 8.470 -1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.102 9.087 -2.319 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.352 8.831 0.599 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.029 9.880 0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.575 11.177 -1.332 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.898 10.128 -0.863 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.254 11.314 1.019 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.590 11.103 1.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.139 13.433 1.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.957 12.987 0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.569 13.192 -0.356 1.00 0.00 H new ATOM 75 N LYS A 5 -1.611 6.585 0.983 1.00 0.00 N ATOM 76 CA LYS A 5 -1.264 5.886 2.208 1.00 0.00 C ATOM 77 C LYS A 5 -1.796 4.462 2.151 1.00 0.00 C ATOM 78 O LYS A 5 -1.131 3.518 2.582 1.00 0.00 O ATOM 79 CB LYS A 5 -1.804 6.621 3.441 1.00 0.00 C ATOM 80 CG LYS A 5 -3.319 6.709 3.497 1.00 0.00 C ATOM 81 CD LYS A 5 -3.793 8.152 3.543 1.00 0.00 C ATOM 82 CE LYS A 5 -3.679 8.731 4.943 1.00 0.00 C ATOM 83 NZ LYS A 5 -3.383 10.190 4.919 1.00 0.00 N ATOM 0 H LYS A 5 -2.445 7.169 1.043 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.178 5.858 2.297 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.447 6.115 4.338 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.391 7.630 3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.746 6.213 2.625 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.683 6.177 4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.203 8.752 2.851 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.829 8.207 3.209 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.609 8.558 5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.892 8.210 5.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.313 10.546 5.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.482 10.353 4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.146 10.691 4.421 1.00 0.00 H new ATOM 97 N PHE A 6 -2.993 4.302 1.598 1.00 0.00 N ATOM 98 CA PHE A 6 -3.584 2.977 1.479 1.00 0.00 C ATOM 99 C PHE A 6 -2.904 2.186 0.380 1.00 0.00 C ATOM 100 O PHE A 6 -2.715 0.973 0.498 1.00 0.00 O ATOM 101 CB PHE A 6 -5.089 3.045 1.206 1.00 0.00 C ATOM 102 CG PHE A 6 -5.769 4.232 1.820 1.00 0.00 C ATOM 103 CD1 PHE A 6 -5.489 4.616 3.122 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.687 4.964 1.090 1.00 0.00 C ATOM 105 CE1 PHE A 6 -6.116 5.712 3.681 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.314 6.059 1.642 1.00 0.00 C ATOM 107 CZ PHE A 6 -7.029 6.433 2.939 1.00 0.00 C ATOM 0 H PHE A 6 -3.565 5.062 1.230 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.435 2.474 2.434 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.252 3.064 0.128 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.557 2.136 1.583 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.774 4.053 3.704 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.915 4.674 0.075 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.892 6.004 4.696 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.028 6.624 1.061 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.521 7.291 3.374 1.00 0.00 H new ATOM 117 N LYS A 7 -2.508 2.874 -0.680 1.00 0.00 N ATOM 118 CA LYS A 7 -1.824 2.208 -1.768 1.00 0.00 C ATOM 119 C LYS A 7 -0.464 1.760 -1.280 1.00 0.00 C ATOM 120 O LYS A 7 0.051 0.726 -1.700 1.00 0.00 O ATOM 121 CB LYS A 7 -1.681 3.110 -2.989 1.00 0.00 C ATOM 122 CG LYS A 7 -0.802 4.321 -2.758 1.00 0.00 C ATOM 123 CD LYS A 7 0.642 4.035 -3.129 1.00 0.00 C ATOM 124 CE LYS A 7 1.603 4.776 -2.218 1.00 0.00 C ATOM 125 NZ LYS A 7 2.948 4.930 -2.837 1.00 0.00 N ATOM 0 H LYS A 7 -2.647 3.877 -0.806 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.416 1.348 -2.079 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.270 2.527 -3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.671 3.446 -3.299 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.172 5.159 -3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.858 4.619 -1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.831 2.963 -3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.819 4.329 -4.164 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.196 5.760 -1.984 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.697 4.238 -1.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.677 4.619 -2.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.002 4.350 -3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.105 5.929 -3.081 1.00 0.00 H new ATOM 139 N LYS A 8 0.095 2.543 -0.360 1.00 0.00 N ATOM 140 CA LYS A 8 1.386 2.237 0.228 1.00 0.00 C ATOM 141 C LYS A 8 1.372 0.838 0.803 1.00 0.00 C ATOM 142 O LYS A 8 2.209 -0.012 0.470 1.00 0.00 O ATOM 143 CB LYS A 8 1.748 3.270 1.310 1.00 0.00 C ATOM 144 CG LYS A 8 1.695 2.759 2.745 1.00 0.00 C ATOM 145 CD LYS A 8 2.207 3.802 3.724 1.00 0.00 C ATOM 146 CE LYS A 8 1.559 3.648 5.090 1.00 0.00 C ATOM 147 NZ LYS A 8 0.163 4.169 5.108 1.00 0.00 N ATOM 0 H LYS A 8 -0.334 3.399 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 8 2.148 2.286 -0.550 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.753 3.642 1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.070 4.119 1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.670 2.491 3.000 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.293 1.852 2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.289 3.712 3.821 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.004 4.799 3.334 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.557 2.596 5.374 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.153 4.177 5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.375 3.694 5.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.177 5.193 5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.288 3.984 4.190 1.00 0.00 H new ATOM 161 N LYS A 9 0.399 0.601 1.662 1.00 0.00 N ATOM 162 CA LYS A 9 0.265 -0.700 2.272 1.00 0.00 C ATOM 163 C LYS A 9 -0.089 -1.731 1.214 1.00 0.00 C ATOM 164 O LYS A 9 0.108 -2.931 1.403 1.00 0.00 O ATOM 165 CB LYS A 9 -0.781 -0.686 3.391 1.00 0.00 C ATOM 166 CG LYS A 9 -0.551 0.414 4.415 1.00 0.00 C ATOM 167 CD LYS A 9 -1.804 1.253 4.643 1.00 0.00 C ATOM 168 CE LYS A 9 -2.244 1.224 6.101 1.00 0.00 C ATOM 169 NZ LYS A 9 -1.086 1.319 7.037 1.00 0.00 N ATOM 0 H LYS A 9 -0.301 1.286 1.948 1.00 0.00 H new ATOM 0 HA LYS A 9 1.220 -0.969 2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.771 -0.563 2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.774 -1.651 3.897 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.235 -0.030 5.359 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.261 1.059 4.078 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.612 2.283 4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.611 0.881 4.012 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.930 2.050 6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.793 0.303 6.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.386 1.790 7.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.739 0.364 7.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.324 1.869 6.592 1.00 0.00 H new ATOM 183 N LEU A 10 -0.575 -1.251 0.075 1.00 0.00 N ATOM 184 CA LEU A 10 -0.902 -2.136 -1.022 1.00 0.00 C ATOM 185 C LEU A 10 0.319 -2.348 -1.874 1.00 0.00 C ATOM 186 O LEU A 10 0.316 -3.166 -2.790 1.00 0.00 O ATOM 187 CB LEU A 10 -2.041 -1.569 -1.861 1.00 0.00 C ATOM 188 CG LEU A 10 -3.406 -2.115 -1.484 1.00 0.00 C ATOM 189 CD1 LEU A 10 -4.358 -0.989 -1.106 1.00 0.00 C ATOM 190 CD2 LEU A 10 -3.988 -2.950 -2.615 1.00 0.00 C ATOM 0 H LEU A 10 -0.748 -0.262 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.232 -3.092 -0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.052 -0.484 -1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.850 -1.787 -2.912 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.279 -2.759 -0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.329 -1.407 -0.840 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.954 -0.441 -0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.474 -0.311 -1.952 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.966 -3.330 -2.321 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.092 -2.332 -3.507 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.323 -3.787 -2.829 1.00 0.00 H new ATOM 202 N LEU A 11 1.377 -1.624 -1.544 1.00 0.00 N ATOM 203 CA LEU A 11 2.623 -1.759 -2.265 1.00 0.00 C ATOM 204 C LEU A 11 3.335 -2.993 -1.765 1.00 0.00 C ATOM 205 O LEU A 11 3.690 -3.882 -2.542 1.00 0.00 O ATOM 206 CB LEU A 11 3.518 -0.538 -2.078 1.00 0.00 C ATOM 207 CG LEU A 11 2.881 0.796 -2.438 1.00 0.00 C ATOM 208 CD1 LEU A 11 3.868 1.929 -2.204 1.00 0.00 C ATOM 209 CD2 LEU A 11 2.399 0.793 -3.882 1.00 0.00 C ATOM 0 H LEU A 11 1.394 -0.942 -0.786 1.00 0.00 H new ATOM 0 HA LEU A 11 2.403 -1.845 -3.329 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.839 -0.499 -1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.415 -0.669 -2.684 1.00 0.00 H new ATOM 0 HG LEU A 11 2.015 0.950 -1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.401 2.878 -2.465 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.161 1.945 -1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.751 1.776 -2.825 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.947 1.757 -4.117 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.244 0.617 -4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.660 0.003 -4.017 1.00 0.00 H new ATOM 221 N LYS A 12 3.502 -3.068 -0.450 1.00 0.00 N ATOM 222 CA LYS A 12 4.137 -4.236 0.131 1.00 0.00 C ATOM 223 C LYS A 12 3.206 -5.431 -0.036 1.00 0.00 C ATOM 224 O LYS A 12 3.656 -6.578 -0.163 1.00 0.00 O ATOM 225 CB LYS A 12 4.522 -3.990 1.604 1.00 0.00 C ATOM 226 CG LYS A 12 3.502 -4.468 2.629 1.00 0.00 C ATOM 227 CD LYS A 12 2.664 -3.317 3.152 1.00 0.00 C ATOM 228 CE LYS A 12 2.068 -3.638 4.510 1.00 0.00 C ATOM 229 NZ LYS A 12 0.692 -4.189 4.394 1.00 0.00 N ATOM 0 H LYS A 12 3.214 -2.352 0.217 1.00 0.00 H new ATOM 0 HA LYS A 12 5.071 -4.447 -0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.472 -4.486 1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.684 -2.922 1.747 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.852 -5.217 2.176 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.017 -4.952 3.459 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.280 -2.421 3.226 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.864 -3.097 2.445 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.705 -4.357 5.025 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.048 -2.735 5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.118 -3.861 5.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.262 -3.864 3.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.733 -5.228 4.399 1.00 0.00 H new ATOM 243 N SER A 13 1.897 -5.149 -0.088 1.00 0.00 N ATOM 244 CA SER A 13 0.919 -6.197 -0.291 1.00 0.00 C ATOM 245 C SER A 13 0.804 -6.509 -1.769 1.00 0.00 C ATOM 246 O SER A 13 0.344 -7.581 -2.160 1.00 0.00 O ATOM 247 CB SER A 13 -0.438 -5.800 0.291 1.00 0.00 C ATOM 248 OG SER A 13 -1.480 -6.588 -0.257 1.00 0.00 O ATOM 0 H SER A 13 1.506 -4.212 0.008 1.00 0.00 H new ATOM 0 HA SER A 13 1.251 -7.093 0.233 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.421 -5.918 1.374 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.630 -4.746 0.088 1.00 0.00 H new ATOM 0 HG SER A 13 -2.337 -6.315 0.133 1.00 0.00 H new ATOM 254 N LEU A 14 1.264 -5.583 -2.595 1.00 0.00 N ATOM 255 CA LEU A 14 1.242 -5.793 -4.020 1.00 0.00 C ATOM 256 C LEU A 14 2.219 -6.904 -4.361 1.00 0.00 C ATOM 257 O LEU A 14 1.994 -7.691 -5.281 1.00 0.00 O ATOM 258 CB LEU A 14 1.583 -4.488 -4.762 1.00 0.00 C ATOM 259 CG LEU A 14 2.683 -4.576 -5.825 1.00 0.00 C ATOM 260 CD1 LEU A 14 2.383 -3.627 -6.976 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.040 -4.259 -5.217 1.00 0.00 C ATOM 0 H LEU A 14 1.653 -4.688 -2.299 1.00 0.00 H new ATOM 0 HA LEU A 14 0.243 -6.090 -4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.675 -4.119 -5.240 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.880 -3.743 -4.024 1.00 0.00 H new ATOM 0 HG LEU A 14 2.709 -5.595 -6.211 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.173 -3.700 -7.723 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.429 -3.895 -7.429 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.332 -2.605 -6.601 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.808 -4.327 -5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.027 -3.250 -4.805 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.259 -4.973 -4.423 1.00 0.00 H new ATOM 273 N LYS A 15 3.308 -6.961 -3.603 1.00 0.00 N ATOM 274 CA LYS A 15 4.315 -7.980 -3.819 1.00 0.00 C ATOM 275 C LYS A 15 3.968 -9.287 -3.111 1.00 0.00 C ATOM 276 O LYS A 15 3.490 -10.231 -3.738 1.00 0.00 O ATOM 277 CB LYS A 15 5.691 -7.484 -3.365 1.00 0.00 C ATOM 278 CG LYS A 15 6.812 -8.483 -3.612 1.00 0.00 C ATOM 279 CD LYS A 15 6.903 -9.516 -2.499 1.00 0.00 C ATOM 280 CE LYS A 15 8.279 -10.165 -2.448 1.00 0.00 C ATOM 281 NZ LYS A 15 8.453 -11.179 -3.524 1.00 0.00 N ATOM 0 H LYS A 15 3.511 -6.316 -2.839 1.00 0.00 H new ATOM 0 HA LYS A 15 4.343 -8.181 -4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.923 -6.555 -3.886 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.651 -7.252 -2.301 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.646 -8.988 -4.564 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.761 -7.952 -3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.689 -9.040 -1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.144 -10.283 -2.651 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.047 -9.397 -2.545 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.422 -10.638 -1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.402 -11.598 -3.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.736 -11.925 -3.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.342 -10.723 -4.452 1.00 0.00 H new