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 Set 1.1: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= 0.536 (180deg=0.475) 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 8.544 -1.437 -1.335 1.00 0.00 N ATOM 72 CA LEU A 4 7.310 -1.103 -2.104 1.00 0.00 C ATOM 73 C LEU A 4 6.081 -1.691 -1.408 1.00 0.00 C ATOM 74 O LEU A 4 5.015 -1.782 -1.983 1.00 0.00 O ATOM 75 CB LEU A 4 7.504 -1.752 -3.475 1.00 0.00 C ATOM 76 CG LEU A 4 8.432 -0.887 -4.330 1.00 0.00 C ATOM 77 CD1 LEU A 4 9.578 -1.744 -4.871 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.641 -0.301 -5.502 1.00 0.00 C ATOM 0 HA LEU A 4 7.153 -0.027 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.927 -2.750 -3.359 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.541 -1.869 -3.972 1.00 0.00 H new ATOM 0 HG LEU A 4 8.839 -0.080 -3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.238 -1.126 -5.480 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.141 -2.166 -4.039 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.172 -2.551 -5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.300 0.316 -6.113 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.236 -1.111 -6.109 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.823 0.310 -5.120 1.00 0.00 H new ATOM 90 N PHE A 5 6.224 -2.103 -0.178 1.00 0.00 N ATOM 91 CA PHE A 5 5.064 -2.698 0.546 1.00 0.00 C ATOM 92 C PHE A 5 4.126 -1.607 1.055 1.00 0.00 C ATOM 93 O PHE A 5 2.982 -1.858 1.380 1.00 0.00 O ATOM 94 CB PHE A 5 5.674 -3.469 1.714 1.00 0.00 C ATOM 95 CG PHE A 5 4.975 -4.798 1.857 1.00 0.00 C ATOM 96 CD1 PHE A 5 3.613 -4.841 2.179 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.689 -5.986 1.668 1.00 0.00 C ATOM 98 CE1 PHE A 5 2.965 -6.075 2.312 1.00 0.00 C ATOM 99 CE2 PHE A 5 5.042 -7.220 1.802 1.00 0.00 C ATOM 100 CZ PHE A 5 3.680 -7.265 2.123 1.00 0.00 C ATOM 0 H PHE A 5 7.092 -2.054 0.356 1.00 0.00 H new ATOM 0 HA PHE A 5 4.469 -3.342 -0.102 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.740 -3.623 1.546 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.576 -2.893 2.635 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.063 -3.923 2.325 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.739 -5.951 1.419 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.914 -6.110 2.560 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.593 -8.137 1.658 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.180 -8.217 2.225 1.00 0.00 H new ATOM 110 N LYS A 6 4.595 -0.399 1.128 1.00 0.00 N ATOM 111 CA LYS A 6 3.718 0.700 1.616 1.00 0.00 C ATOM 112 C LYS A 6 2.671 1.044 0.554 1.00 0.00 C ATOM 113 O LYS A 6 1.777 1.835 0.780 1.00 0.00 O ATOM 114 CB LYS A 6 4.652 1.884 1.883 1.00 0.00 C ATOM 115 CG LYS A 6 5.120 2.504 0.562 1.00 0.00 C ATOM 116 CD LYS A 6 5.464 3.975 0.794 1.00 0.00 C ATOM 117 CE LYS A 6 4.389 4.851 0.149 1.00 0.00 C ATOM 118 NZ LYS A 6 4.906 5.154 -1.214 1.00 0.00 N ATOM 0 H LYS A 6 5.543 -0.122 0.873 1.00 0.00 H new ATOM 0 HA LYS A 6 3.170 0.424 2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.136 2.635 2.482 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.514 1.552 2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.991 1.969 0.183 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.339 2.415 -0.193 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.526 4.182 1.862 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.441 4.204 0.368 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.432 4.331 0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.228 5.764 0.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.222 5.753 -1.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.814 5.655 -1.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.043 4.266 -1.738 1.00 0.00 H new ATOM 132 N LYS A 7 2.774 0.446 -0.600 1.00 0.00 N ATOM 133 CA LYS A 7 1.783 0.728 -1.675 1.00 0.00 C ATOM 134 C LYS A 7 0.781 -0.425 -1.772 1.00 0.00 C ATOM 135 O LYS A 7 -0.228 -0.333 -2.441 1.00 0.00 O ATOM 136 CB LYS A 7 2.606 0.843 -2.958 1.00 0.00 C ATOM 137 CG LYS A 7 1.705 1.309 -4.104 1.00 0.00 C ATOM 138 CD LYS A 7 2.145 2.699 -4.570 1.00 0.00 C ATOM 139 CE LYS A 7 1.251 3.762 -3.928 1.00 0.00 C ATOM 140 NZ LYS A 7 2.188 4.833 -3.486 1.00 0.00 N ATOM 0 H LYS A 7 3.501 -0.226 -0.845 1.00 0.00 H new ATOM 0 HA LYS A 7 1.209 1.635 -1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.425 1.548 -2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.054 -0.120 -3.202 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.759 0.603 -4.932 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.666 1.336 -3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.186 2.872 -4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.084 2.766 -5.656 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.520 4.146 -4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.693 3.353 -3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.650 5.600 -3.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.868 4.440 -2.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.700 5.208 -4.310 1.00 0.00 H new ATOM 154 N ILE A 8 1.053 -1.506 -1.097 1.00 0.00 N ATOM 155 CA ILE A 8 0.117 -2.667 -1.135 1.00 0.00 C ATOM 156 C ILE A 8 -0.973 -2.486 -0.086 1.00 0.00 C ATOM 157 O ILE A 8 -2.149 -2.639 -0.355 1.00 0.00 O ATOM 158 CB ILE A 8 0.976 -3.891 -0.816 1.00 0.00 C ATOM 159 CG1 ILE A 8 2.113 -4.000 -1.836 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.107 -5.148 -0.886 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.767 -5.381 -1.734 1.00 0.00 C ATOM 0 H ILE A 8 1.883 -1.637 -0.520 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.379 -2.768 -2.100 1.00 0.00 H new ATOM 0 HB ILE A 8 1.397 -3.791 0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.727 -3.843 -2.843 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.854 -3.222 -1.654 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.715 -6.024 -0.659 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.703 -5.071 -0.161 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.311 -5.246 -1.888 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.576 -5.455 -2.461 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.168 -5.520 -0.730 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.024 -6.152 -1.938 1.00 0.00 H new ATOM 173 N LYS A 9 -0.583 -2.153 1.102 1.00 0.00 N ATOM 174 CA LYS A 9 -1.581 -1.946 2.188 1.00 0.00 C ATOM 175 C LYS A 9 -2.520 -0.802 1.799 1.00 0.00 C ATOM 176 O LYS A 9 -3.615 -0.672 2.309 1.00 0.00 O ATOM 177 CB LYS A 9 -0.737 -1.616 3.437 1.00 0.00 C ATOM 178 CG LYS A 9 -1.084 -0.228 3.995 1.00 0.00 C ATOM 179 CD LYS A 9 -0.607 0.850 3.020 1.00 0.00 C ATOM 180 CE LYS A 9 0.173 1.918 3.787 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.862 2.677 4.545 1.00 0.00 N ATOM 0 H LYS A 9 0.390 -2.013 1.376 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.217 -2.812 2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.908 -2.372 4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.322 -1.654 3.183 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.160 -0.145 4.147 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.613 -0.087 4.968 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.024 0.406 2.250 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.460 1.301 2.513 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.904 1.468 4.459 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.723 2.570 3.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.402 3.251 5.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.382 3.300 3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.525 2.011 4.990 1.00 0.00 H new ATOM 195 N PHE A 10 -2.086 0.022 0.892 1.00 0.00 N ATOM 196 CA PHE A 10 -2.931 1.163 0.443 1.00 0.00 C ATOM 197 C PHE A 10 -3.860 0.704 -0.680 1.00 0.00 C ATOM 198 O PHE A 10 -4.793 1.388 -1.054 1.00 0.00 O ATOM 199 CB PHE A 10 -1.940 2.209 -0.072 1.00 0.00 C ATOM 200 CG PHE A 10 -2.231 3.552 0.559 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.215 4.387 0.011 1.00 0.00 C ATOM 202 CD2 PHE A 10 -1.509 3.968 1.684 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.477 5.634 0.592 1.00 0.00 C ATOM 204 CE2 PHE A 10 -1.771 5.215 2.263 1.00 0.00 C ATOM 205 CZ PHE A 10 -2.754 6.049 1.718 1.00 0.00 C ATOM 0 H PHE A 10 -1.175 -0.045 0.438 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.560 1.560 1.240 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.920 1.902 0.161 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.010 2.285 -1.157 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.771 4.069 -0.859 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.749 3.326 2.105 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.237 6.276 0.172 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.214 5.534 3.131 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.955 7.011 2.165 1.00 0.00 H new ATOM 215 N LEU A 11 -3.603 -0.453 -1.220 1.00 0.00 N ATOM 216 CA LEU A 11 -4.459 -0.974 -2.323 1.00 0.00 C ATOM 217 C LEU A 11 -5.706 -1.648 -1.754 1.00 0.00 C ATOM 218 O LEU A 11 -6.628 -1.979 -2.472 1.00 0.00 O ATOM 219 CB LEU A 11 -3.583 -1.993 -3.052 1.00 0.00 C ATOM 220 CG LEU A 11 -2.834 -1.302 -4.192 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.756 -2.239 -4.736 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.818 -0.954 -5.310 1.00 0.00 C ATOM 0 H LEU A 11 -2.834 -1.064 -0.945 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.805 -0.182 -2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.874 -2.442 -2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.199 -2.802 -3.445 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.368 -0.390 -3.820 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.222 -1.746 -5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.055 -2.488 -3.940 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.221 -3.152 -5.108 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.285 -0.461 -6.123 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.284 -1.867 -5.682 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.587 -0.286 -4.923 1.00 0.00 H new ATOM 234 N HIS A 12 -5.746 -1.845 -0.470 1.00 0.00 N ATOM 235 CA HIS A 12 -6.937 -2.488 0.146 1.00 0.00 C ATOM 236 C HIS A 12 -7.773 -1.432 0.857 1.00 0.00 C ATOM 237 O HIS A 12 -8.984 -1.513 0.921 1.00 0.00 O ATOM 238 CB HIS A 12 -6.373 -3.505 1.136 1.00 0.00 C ATOM 239 CG HIS A 12 -6.396 -4.872 0.507 1.00 0.00 C ATOM 240 ND1 HIS A 12 -7.175 -5.906 1.001 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.738 -5.385 -0.583 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.969 -6.979 0.215 1.00 0.00 C ATOM 243 NE2 HIS A 12 -6.101 -6.715 -0.766 1.00 0.00 N ATOM 0 H HIS A 12 -5.005 -1.589 0.182 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.586 -2.968 -0.586 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.353 -3.235 1.412 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.962 -3.503 2.053 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.044 -4.839 -1.204 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.447 -7.937 0.360 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.775 -7.352 -1.493 1.00 0.00 H new ATOM 251 N SER A 13 -7.127 -0.437 1.379 1.00 0.00 N ATOM 252 CA SER A 13 -7.863 0.651 2.081 1.00 0.00 C ATOM 253 C SER A 13 -8.308 1.710 1.071 1.00 0.00 C ATOM 254 O SER A 13 -9.129 2.558 1.361 1.00 0.00 O ATOM 255 CB SER A 13 -6.863 1.232 3.078 1.00 0.00 C ATOM 256 OG SER A 13 -7.569 1.886 4.122 1.00 0.00 O ATOM 0 H SER A 13 -6.113 -0.325 1.352 1.00 0.00 H new ATOM 0 HA SER A 13 -8.762 0.292 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.237 0.439 3.487 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.198 1.935 2.576 1.00 0.00 H new ATOM 0 HG SER A 13 -6.930 2.259 4.765 1.00 0.00 H new ATOM 262 N ALA A 14 -7.777 1.656 -0.118 1.00 0.00 N ATOM 263 CA ALA A 14 -8.171 2.645 -1.162 1.00 0.00 C ATOM 264 C ALA A 14 -9.483 2.206 -1.810 1.00 0.00 C ATOM 265 O ALA A 14 -10.139 2.964 -2.495 1.00 0.00 O ATOM 266 CB ALA A 14 -7.032 2.631 -2.185 1.00 0.00 C ATOM 0 H ALA A 14 -7.085 0.968 -0.414 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.326 3.644 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.253 3.337 -2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.100 2.917 -1.696 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.930 1.629 -2.603 1.00 0.00 H new