USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -177:sc= 1.26 (180deg=1.25) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 8.305 -1.575 -1.860 1.00 0.00 N ATOM 72 CA LEU A 4 6.982 -1.106 -2.362 1.00 0.00 C ATOM 73 C LEU A 4 5.855 -1.686 -1.502 1.00 0.00 C ATOM 74 O LEU A 4 4.696 -1.637 -1.864 1.00 0.00 O ATOM 75 CB LEU A 4 6.891 -1.629 -3.794 1.00 0.00 C ATOM 76 CG LEU A 4 6.737 -3.145 -3.760 1.00 0.00 C ATOM 77 CD1 LEU A 4 5.461 -3.548 -4.501 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.947 -3.804 -4.428 1.00 0.00 C ATOM 0 HA LEU A 4 6.886 -0.021 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.043 -1.176 -4.307 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.786 -1.354 -4.353 1.00 0.00 H new ATOM 0 HG LEU A 4 6.674 -3.476 -2.723 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.353 -4.632 -4.476 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.599 -3.086 -4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.521 -3.213 -5.537 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.832 -4.888 -4.401 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.016 -3.472 -5.464 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.855 -3.522 -3.895 1.00 0.00 H new ATOM 90 N PHE A 5 6.187 -2.238 -0.368 1.00 0.00 N ATOM 91 CA PHE A 5 5.139 -2.825 0.512 1.00 0.00 C ATOM 92 C PHE A 5 4.269 -1.721 1.107 1.00 0.00 C ATOM 93 O PHE A 5 3.132 -1.937 1.477 1.00 0.00 O ATOM 94 CB PHE A 5 5.914 -3.556 1.610 1.00 0.00 C ATOM 95 CG PHE A 5 5.132 -4.763 2.069 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.808 -5.777 1.160 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.733 -4.868 3.407 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.085 -6.897 1.590 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.010 -5.986 3.836 1.00 0.00 C ATOM 100 CZ PHE A 5 3.685 -7.001 2.928 1.00 0.00 C ATOM 0 H PHE A 5 7.140 -2.308 -0.013 1.00 0.00 H new ATOM 0 HA PHE A 5 4.469 -3.494 -0.028 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.890 -3.864 1.236 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.092 -2.885 2.451 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.115 -5.696 0.128 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.984 -4.086 4.108 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.836 -7.680 0.890 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.702 -6.066 4.868 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.126 -7.864 3.259 1.00 0.00 H new ATOM 110 N LYS A 6 4.797 -0.539 1.198 1.00 0.00 N ATOM 111 CA LYS A 6 4.008 0.592 1.769 1.00 0.00 C ATOM 112 C LYS A 6 2.901 1.012 0.804 1.00 0.00 C ATOM 113 O LYS A 6 2.070 1.840 1.119 1.00 0.00 O ATOM 114 CB LYS A 6 5.017 1.726 1.959 1.00 0.00 C ATOM 115 CG LYS A 6 5.592 2.133 0.602 1.00 0.00 C ATOM 116 CD LYS A 6 6.902 2.893 0.814 1.00 0.00 C ATOM 117 CE LYS A 6 6.702 4.368 0.460 1.00 0.00 C ATOM 118 NZ LYS A 6 8.055 4.980 0.582 1.00 0.00 N ATOM 0 H LYS A 6 5.744 -0.301 0.902 1.00 0.00 H new ATOM 0 HA LYS A 6 3.521 0.320 2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.534 2.581 2.432 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.819 1.405 2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.767 1.249 -0.012 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.879 2.758 0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.226 2.798 1.850 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.688 2.463 0.194 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.307 4.482 -0.549 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.991 4.843 1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.000 5.993 0.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.403 4.862 1.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.708 4.512 -0.078 1.00 0.00 H new ATOM 132 N LYS A 7 2.875 0.440 -0.366 1.00 0.00 N ATOM 133 CA LYS A 7 1.809 0.799 -1.343 1.00 0.00 C ATOM 134 C LYS A 7 0.836 -0.371 -1.500 1.00 0.00 C ATOM 135 O LYS A 7 -0.178 -0.265 -2.160 1.00 0.00 O ATOM 136 CB LYS A 7 2.540 1.087 -2.658 1.00 0.00 C ATOM 137 CG LYS A 7 2.118 2.461 -3.192 1.00 0.00 C ATOM 138 CD LYS A 7 1.683 2.334 -4.655 1.00 0.00 C ATOM 139 CE LYS A 7 1.732 3.709 -5.329 1.00 0.00 C ATOM 140 NZ LYS A 7 2.300 3.453 -6.683 1.00 0.00 N ATOM 0 H LYS A 7 3.544 -0.259 -0.689 1.00 0.00 H new ATOM 0 HA LYS A 7 1.223 1.660 -1.022 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.618 1.063 -2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.309 0.314 -3.391 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.300 2.859 -2.592 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.946 3.165 -3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.337 1.637 -5.180 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.673 1.927 -4.710 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.738 4.152 -5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.354 4.404 -4.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.365 4.349 -7.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.249 3.037 -6.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.683 2.794 -7.199 1.00 0.00 H new ATOM 154 N ILE A 8 1.131 -1.484 -0.884 1.00 0.00 N ATOM 155 CA ILE A 8 0.216 -2.658 -0.983 1.00 0.00 C ATOM 156 C ILE A 8 -0.940 -2.479 -0.009 1.00 0.00 C ATOM 157 O ILE A 8 -2.097 -2.602 -0.359 1.00 0.00 O ATOM 158 CB ILE A 8 1.066 -3.869 -0.594 1.00 0.00 C ATOM 159 CG1 ILE A 8 2.357 -3.878 -1.418 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.281 -5.154 -0.861 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.016 -3.883 -2.910 1.00 0.00 C ATOM 0 H ILE A 8 1.966 -1.631 -0.317 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.209 -2.775 -1.980 1.00 0.00 H new ATOM 0 HB ILE A 8 1.314 -3.809 0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.961 -3.003 -1.176 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.953 -4.756 -1.168 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.888 -6.016 -0.583 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.635 -5.150 -0.270 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.030 -5.213 -1.920 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.937 -3.889 -3.494 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.430 -4.771 -3.146 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.438 -2.992 -3.154 1.00 0.00 H new ATOM 173 N LYS A 9 -0.621 -2.174 1.208 1.00 0.00 N ATOM 174 CA LYS A 9 -1.679 -1.960 2.233 1.00 0.00 C ATOM 175 C LYS A 9 -2.551 -0.782 1.800 1.00 0.00 C ATOM 176 O LYS A 9 -3.715 -0.687 2.135 1.00 0.00 O ATOM 177 CB LYS A 9 -0.899 -1.674 3.535 1.00 0.00 C ATOM 178 CG LYS A 9 -1.426 -0.418 4.241 1.00 0.00 C ATOM 179 CD LYS A 9 -1.002 0.826 3.456 1.00 0.00 C ATOM 180 CE LYS A 9 -0.356 1.837 4.408 1.00 0.00 C ATOM 181 NZ LYS A 9 0.316 2.836 3.526 1.00 0.00 N ATOM 0 H LYS A 9 0.335 -2.061 1.545 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.352 -2.807 2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.980 -2.530 4.205 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.159 -1.547 3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.513 -0.460 4.317 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.037 -0.369 5.258 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.299 0.551 2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.868 1.273 2.967 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.104 2.313 5.043 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.361 1.351 5.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.823 3.531 4.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.992 2.350 2.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.398 3.325 2.948 1.00 0.00 H new ATOM 195 N PHE A 10 -1.981 0.104 1.041 1.00 0.00 N ATOM 196 CA PHE A 10 -2.742 1.287 0.550 1.00 0.00 C ATOM 197 C PHE A 10 -3.675 0.856 -0.577 1.00 0.00 C ATOM 198 O PHE A 10 -4.647 1.515 -0.893 1.00 0.00 O ATOM 199 CB PHE A 10 -1.671 2.241 0.020 1.00 0.00 C ATOM 200 CG PHE A 10 -1.883 3.630 0.579 1.00 0.00 C ATOM 201 CD1 PHE A 10 -2.296 3.800 1.907 1.00 0.00 C ATOM 202 CD2 PHE A 10 -1.656 4.748 -0.231 1.00 0.00 C ATOM 203 CE1 PHE A 10 -2.483 5.089 2.421 1.00 0.00 C ATOM 204 CE2 PHE A 10 -1.841 6.036 0.283 1.00 0.00 C ATOM 205 CZ PHE A 10 -2.255 6.207 1.609 1.00 0.00 C ATOM 0 H PHE A 10 -1.009 0.062 0.734 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.355 1.750 1.323 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.681 1.877 0.296 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.707 2.270 -1.069 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.470 2.938 2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.337 4.617 -1.255 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.803 5.221 3.444 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.664 6.898 -0.343 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.399 7.201 2.006 1.00 0.00 H new ATOM 215 N LEU A 11 -3.378 -0.257 -1.181 1.00 0.00 N ATOM 216 CA LEU A 11 -4.229 -0.764 -2.296 1.00 0.00 C ATOM 217 C LEU A 11 -5.399 -1.575 -1.740 1.00 0.00 C ATOM 218 O LEU A 11 -6.202 -2.115 -2.475 1.00 0.00 O ATOM 219 CB LEU A 11 -3.303 -1.649 -3.129 1.00 0.00 C ATOM 220 CG LEU A 11 -2.440 -0.767 -4.033 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.176 -1.528 -4.441 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.237 -0.390 -5.285 1.00 0.00 C ATOM 0 H LEU A 11 -2.576 -0.844 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.660 0.043 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.670 -2.249 -2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.889 -2.343 -3.731 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.157 0.137 -3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.563 -0.897 -5.085 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.609 -1.796 -3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.455 -2.434 -4.979 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.624 0.239 -5.931 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.520 -1.295 -5.822 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.135 0.155 -4.994 1.00 0.00 H new ATOM 234 N HIS A 12 -5.509 -1.652 -0.444 1.00 0.00 N ATOM 235 CA HIS A 12 -6.630 -2.410 0.162 1.00 0.00 C ATOM 236 C HIS A 12 -7.615 -1.427 0.786 1.00 0.00 C ATOM 237 O HIS A 12 -8.804 -1.666 0.852 1.00 0.00 O ATOM 238 CB HIS A 12 -5.980 -3.295 1.224 1.00 0.00 C ATOM 239 CG HIS A 12 -5.890 -4.706 0.711 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.438 -5.779 1.395 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.322 -5.234 -0.424 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.191 -6.889 0.674 1.00 0.00 C ATOM 243 NE2 HIS A 12 -5.513 -6.613 -0.444 1.00 0.00 N ATOM 0 H HIS A 12 -4.867 -1.220 0.221 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.186 -3.008 -0.560 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.986 -2.920 1.467 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.564 -3.267 2.144 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.806 -4.666 -1.184 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.503 -7.882 0.964 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.202 -7.271 -1.159 1.00 0.00 H new ATOM 251 N SER A 13 -7.115 -0.311 1.225 1.00 0.00 N ATOM 252 CA SER A 13 -8.000 0.723 1.831 1.00 0.00 C ATOM 253 C SER A 13 -8.577 1.609 0.730 1.00 0.00 C ATOM 254 O SER A 13 -9.593 2.254 0.899 1.00 0.00 O ATOM 255 CB SER A 13 -7.097 1.529 2.765 1.00 0.00 C ATOM 256 OG SER A 13 -6.786 2.777 2.159 1.00 0.00 O ATOM 0 H SER A 13 -6.125 -0.066 1.191 1.00 0.00 H new ATOM 0 HA SER A 13 -8.843 0.291 2.371 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.595 1.690 3.721 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.182 0.974 2.972 1.00 0.00 H new ATOM 0 HG SER A 13 -6.209 3.296 2.757 1.00 0.00 H new ATOM 262 N ALA A 14 -7.933 1.634 -0.401 1.00 0.00 N ATOM 263 CA ALA A 14 -8.437 2.468 -1.529 1.00 0.00 C ATOM 264 C ALA A 14 -9.921 2.200 -1.742 1.00 0.00 C ATOM 265 O ALA A 14 -10.753 3.080 -1.636 1.00 0.00 O ATOM 266 CB ALA A 14 -7.629 2.020 -2.747 1.00 0.00 C ATOM 0 H ALA A 14 -7.078 1.113 -0.595 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.325 3.536 -1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.943 2.590 -3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.568 2.192 -2.563 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.799 0.958 -2.926 1.00 0.00 H new