USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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+ -149:sc=-0.00694 (180deg=-0.984) USER MOD Set 1.2: A 7 LYS NZ :NH3+ 137:sc= -2.03 (180deg=-4.96!) USER MOD Single : A 9 LYS NZ :NH3+ -132:sc= 0.215 (180deg=-0.522) USER MOD Single : A 12 HIS : no HD1:sc= -0.0213 X(o=-0.021,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 8.279 -2.002 -0.993 1.00 0.00 N ATOM 72 CA LEU A 4 7.153 -1.608 -1.887 1.00 0.00 C ATOM 73 C LEU A 4 5.823 -2.100 -1.312 1.00 0.00 C ATOM 74 O LEU A 4 4.766 -1.820 -1.841 1.00 0.00 O ATOM 75 CB LEU A 4 7.446 -2.290 -3.223 1.00 0.00 C ATOM 76 CG LEU A 4 8.587 -1.560 -3.931 1.00 0.00 C ATOM 77 CD1 LEU A 4 9.319 -2.534 -4.856 1.00 0.00 C ATOM 78 CD2 LEU A 4 8.018 -0.405 -4.758 1.00 0.00 C ATOM 0 HA LEU A 4 7.071 -0.526 -1.993 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.715 -3.334 -3.059 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.554 -2.285 -3.849 1.00 0.00 H new ATOM 0 HG LEU A 4 9.283 -1.169 -3.189 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.133 -2.014 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.724 -3.358 -4.269 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.622 -2.925 -5.598 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.831 0.116 -5.263 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.322 -0.797 -5.500 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.495 0.290 -4.101 1.00 0.00 H new ATOM 90 N PHE A 5 5.867 -2.826 -0.230 1.00 0.00 N ATOM 91 CA PHE A 5 4.604 -3.330 0.381 1.00 0.00 C ATOM 92 C PHE A 5 3.836 -2.160 1.000 1.00 0.00 C ATOM 93 O PHE A 5 2.640 -2.220 1.204 1.00 0.00 O ATOM 94 CB PHE A 5 5.060 -4.354 1.439 1.00 0.00 C ATOM 95 CG PHE A 5 4.221 -4.243 2.694 1.00 0.00 C ATOM 96 CD1 PHE A 5 3.016 -4.947 2.795 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.652 -3.435 3.754 1.00 0.00 C ATOM 98 CE1 PHE A 5 2.240 -4.842 3.956 1.00 0.00 C ATOM 99 CE2 PHE A 5 3.876 -3.330 4.914 1.00 0.00 C ATOM 100 CZ PHE A 5 2.670 -4.034 5.015 1.00 0.00 C ATOM 0 H PHE A 5 6.722 -3.092 0.258 1.00 0.00 H new ATOM 0 HA PHE A 5 3.927 -3.792 -0.338 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.982 -5.362 1.032 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.110 -4.189 1.682 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.685 -5.571 1.978 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.583 -2.893 3.676 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.309 -5.385 4.034 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.207 -2.706 5.731 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.071 -3.954 5.910 1.00 0.00 H new ATOM 110 N LYS A 6 4.522 -1.097 1.287 1.00 0.00 N ATOM 111 CA LYS A 6 3.849 0.091 1.882 1.00 0.00 C ATOM 112 C LYS A 6 2.968 0.764 0.830 1.00 0.00 C ATOM 113 O LYS A 6 2.171 1.631 1.130 1.00 0.00 O ATOM 114 CB LYS A 6 4.985 1.020 2.304 1.00 0.00 C ATOM 115 CG LYS A 6 5.803 1.404 1.071 1.00 0.00 C ATOM 116 CD LYS A 6 5.404 2.805 0.605 1.00 0.00 C ATOM 117 CE LYS A 6 5.909 3.028 -0.823 1.00 0.00 C ATOM 118 NZ LYS A 6 7.377 2.773 -0.758 1.00 0.00 N ATOM 0 H LYS A 6 5.526 -0.995 1.136 1.00 0.00 H new ATOM 0 HA LYS A 6 3.207 -0.169 2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.582 1.914 2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.621 0.526 3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.867 1.377 1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.635 0.682 0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.320 2.918 0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.825 3.556 1.273 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.422 2.351 -1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.699 4.043 -1.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.864 3.366 -1.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.728 3.004 0.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.565 1.771 -0.962 1.00 0.00 H new ATOM 132 N LYS A 7 3.108 0.365 -0.401 1.00 0.00 N ATOM 133 CA LYS A 7 2.282 0.969 -1.484 1.00 0.00 C ATOM 134 C LYS A 7 1.058 0.099 -1.751 1.00 0.00 C ATOM 135 O LYS A 7 0.032 0.565 -2.204 1.00 0.00 O ATOM 136 CB LYS A 7 3.195 1.001 -2.711 1.00 0.00 C ATOM 137 CG LYS A 7 3.553 2.451 -3.049 1.00 0.00 C ATOM 138 CD LYS A 7 4.757 2.473 -3.993 1.00 0.00 C ATOM 139 CE LYS A 7 5.061 3.917 -4.406 1.00 0.00 C ATOM 140 NZ LYS A 7 6.186 4.354 -3.529 1.00 0.00 N ATOM 0 H LYS A 7 3.761 -0.356 -0.707 1.00 0.00 H new ATOM 0 HA LYS A 7 1.919 1.963 -1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.102 0.428 -2.517 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.697 0.532 -3.559 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.702 2.947 -3.516 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.782 3.002 -2.137 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.625 2.034 -3.501 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.551 1.868 -4.876 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.339 3.974 -5.458 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.188 4.556 -4.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.885 4.877 -4.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.820 4.970 -2.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.639 3.520 -3.104 1.00 0.00 H new ATOM 154 N ILE A 8 1.163 -1.163 -1.464 1.00 0.00 N ATOM 155 CA ILE A 8 0.011 -2.082 -1.691 1.00 0.00 C ATOM 156 C ILE A 8 -0.944 -2.019 -0.503 1.00 0.00 C ATOM 157 O ILE A 8 -2.098 -2.390 -0.591 1.00 0.00 O ATOM 158 CB ILE A 8 0.626 -3.477 -1.818 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.733 -3.451 -2.874 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.456 -4.475 -2.238 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.154 -2.985 -4.211 1.00 0.00 C ATOM 0 H ILE A 8 1.999 -1.604 -1.080 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.563 -1.816 -2.578 1.00 0.00 H new ATOM 0 HB ILE A 8 1.046 -3.778 -0.858 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.534 -2.782 -2.560 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.171 -4.443 -2.982 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.018 -5.469 -2.329 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.246 -4.493 -1.487 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.875 -4.174 -3.198 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.943 -2.967 -4.963 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.368 -3.672 -4.526 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.737 -1.984 -4.098 1.00 0.00 H new ATOM 173 N LYS A 9 -0.467 -1.543 0.607 1.00 0.00 N ATOM 174 CA LYS A 9 -1.336 -1.441 1.814 1.00 0.00 C ATOM 175 C LYS A 9 -2.370 -0.337 1.624 1.00 0.00 C ATOM 176 O LYS A 9 -3.509 -0.453 2.029 1.00 0.00 O ATOM 177 CB LYS A 9 -0.389 -1.102 2.966 1.00 0.00 C ATOM 178 CG LYS A 9 0.333 0.218 2.675 1.00 0.00 C ATOM 179 CD LYS A 9 -0.548 1.392 3.107 1.00 0.00 C ATOM 180 CE LYS A 9 0.043 2.046 4.358 1.00 0.00 C ATOM 181 NZ LYS A 9 1.279 2.729 3.884 1.00 0.00 N ATOM 0 H LYS A 9 0.491 -1.218 0.735 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.886 -2.363 2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.949 -1.023 3.898 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.338 -1.903 3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.284 0.249 3.207 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.560 0.293 1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.618 2.123 2.301 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.561 1.044 3.311 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.656 2.756 4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.270 1.303 5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.070 2.495 4.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.503 2.412 2.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.129 3.758 3.884 1.00 0.00 H new ATOM 195 N PHE A 10 -1.975 0.729 1.003 1.00 0.00 N ATOM 196 CA PHE A 10 -2.921 1.854 0.769 1.00 0.00 C ATOM 197 C PHE A 10 -3.921 1.442 -0.298 1.00 0.00 C ATOM 198 O PHE A 10 -5.046 1.900 -0.338 1.00 0.00 O ATOM 199 CB PHE A 10 -2.055 3.013 0.277 1.00 0.00 C ATOM 200 CG PHE A 10 -2.082 4.133 1.291 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.275 4.820 1.548 1.00 0.00 C ATOM 202 CD2 PHE A 10 -0.911 4.485 1.975 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.297 5.858 2.488 1.00 0.00 C ATOM 204 CE2 PHE A 10 -0.934 5.522 2.915 1.00 0.00 C ATOM 205 CZ PHE A 10 -2.127 6.208 3.171 1.00 0.00 C ATOM 0 H PHE A 10 -1.032 0.875 0.643 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.481 2.131 1.662 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.031 2.674 0.122 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.422 3.371 -0.685 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.178 4.549 1.021 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.010 3.956 1.777 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.217 6.388 2.686 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.031 5.793 3.443 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.144 7.008 3.896 1.00 0.00 H new ATOM 215 N LEU A 11 -3.509 0.562 -1.153 1.00 0.00 N ATOM 216 CA LEU A 11 -4.416 0.080 -2.230 1.00 0.00 C ATOM 217 C LEU A 11 -5.491 -0.806 -1.619 1.00 0.00 C ATOM 218 O LEU A 11 -6.565 -0.978 -2.162 1.00 0.00 O ATOM 219 CB LEU A 11 -3.525 -0.720 -3.180 1.00 0.00 C ATOM 220 CG LEU A 11 -2.908 0.219 -4.217 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.625 -0.402 -4.772 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.904 0.437 -5.359 1.00 0.00 C ATOM 0 H LEU A 11 -2.576 0.149 -1.157 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.920 0.892 -2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.739 -1.225 -2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.109 -1.494 -3.677 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.674 1.175 -3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.186 0.268 -5.511 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.916 -0.560 -3.959 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.857 -1.358 -5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.467 1.106 -6.100 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.137 -0.520 -5.826 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.818 0.880 -4.965 1.00 0.00 H new ATOM 234 N HIS A 12 -5.206 -1.355 -0.480 1.00 0.00 N ATOM 235 CA HIS A 12 -6.195 -2.224 0.202 1.00 0.00 C ATOM 236 C HIS A 12 -7.263 -1.357 0.855 1.00 0.00 C ATOM 237 O HIS A 12 -8.414 -1.730 0.964 1.00 0.00 O ATOM 238 CB HIS A 12 -5.383 -2.974 1.250 1.00 0.00 C ATOM 239 CG HIS A 12 -4.884 -4.261 0.656 1.00 0.00 C ATOM 240 ND1 HIS A 12 -4.648 -5.392 1.420 1.00 0.00 N ATOM 241 CD2 HIS A 12 -4.570 -4.607 -0.635 1.00 0.00 C ATOM 242 CE1 HIS A 12 -4.212 -6.357 0.589 1.00 0.00 C ATOM 243 NE2 HIS A 12 -4.146 -5.931 -0.675 1.00 0.00 N ATOM 0 H HIS A 12 -4.321 -1.238 0.014 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.709 -2.907 -0.475 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.544 -2.363 1.584 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.997 -3.178 2.127 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.641 -3.951 -1.490 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.948 -7.355 0.906 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.849 -6.462 -1.493 1.00 0.00 H new ATOM 251 N SER A 13 -6.877 -0.195 1.275 1.00 0.00 N ATOM 252 CA SER A 13 -7.848 0.736 1.915 1.00 0.00 C ATOM 253 C SER A 13 -8.596 1.525 0.840 1.00 0.00 C ATOM 254 O SER A 13 -9.579 2.188 1.109 1.00 0.00 O ATOM 255 CB SER A 13 -6.998 1.670 2.776 1.00 0.00 C ATOM 256 OG SER A 13 -6.008 0.910 3.458 1.00 0.00 O ATOM 0 H SER A 13 -5.923 0.159 1.205 1.00 0.00 H new ATOM 0 HA SER A 13 -8.597 0.212 2.509 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.525 2.428 2.152 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.628 2.195 3.494 1.00 0.00 H new ATOM 0 HG SER A 13 -5.460 1.507 4.010 1.00 0.00 H new ATOM 262 N ALA A 14 -8.138 1.452 -0.378 1.00 0.00 N ATOM 263 CA ALA A 14 -8.820 2.189 -1.480 1.00 0.00 C ATOM 264 C ALA A 14 -10.082 1.439 -1.901 1.00 0.00 C ATOM 265 O ALA A 14 -10.952 1.973 -2.561 1.00 0.00 O ATOM 266 CB ALA A 14 -7.807 2.226 -2.625 1.00 0.00 C ATOM 0 H ALA A 14 -7.319 0.913 -0.659 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.126 3.192 -1.182 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.238 2.754 -3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.905 2.742 -2.296 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.555 1.208 -2.921 1.00 0.00 H new