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+ -169:sc= -0.0183 (180deg=-0.226) 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 7.648 -1.952 -2.397 1.00 0.00 N ATOM 72 CA LEU A 4 6.305 -1.335 -2.592 1.00 0.00 C ATOM 73 C LEU A 4 5.342 -1.810 -1.500 1.00 0.00 C ATOM 74 O LEU A 4 4.145 -1.628 -1.593 1.00 0.00 O ATOM 75 CB LEU A 4 5.834 -1.824 -3.963 1.00 0.00 C ATOM 76 CG LEU A 4 6.900 -1.514 -5.015 1.00 0.00 C ATOM 77 CD1 LEU A 4 7.134 -2.751 -5.884 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.422 -0.357 -5.895 1.00 0.00 C ATOM 0 HA LEU A 4 6.342 -0.247 -2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.642 -2.896 -3.931 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.895 -1.340 -4.230 1.00 0.00 H new ATOM 0 HG LEU A 4 7.831 -1.237 -4.520 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.894 -2.530 -6.634 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.471 -3.577 -5.258 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.204 -3.028 -6.380 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.180 -0.134 -6.646 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.492 -0.637 -6.390 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.253 0.525 -5.277 1.00 0.00 H new ATOM 90 N PHE A 5 5.856 -2.421 -0.467 1.00 0.00 N ATOM 91 CA PHE A 5 4.966 -2.911 0.624 1.00 0.00 C ATOM 92 C PHE A 5 4.227 -1.743 1.271 1.00 0.00 C ATOM 93 O PHE A 5 3.223 -1.917 1.933 1.00 0.00 O ATOM 94 CB PHE A 5 5.899 -3.586 1.629 1.00 0.00 C ATOM 95 CG PHE A 5 5.681 -5.080 1.591 1.00 0.00 C ATOM 96 CD1 PHE A 5 6.223 -5.839 0.548 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.936 -5.705 2.599 1.00 0.00 C ATOM 98 CE1 PHE A 5 6.020 -7.224 0.512 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.734 -7.090 2.563 1.00 0.00 C ATOM 100 CZ PHE A 5 5.276 -7.850 1.518 1.00 0.00 C ATOM 0 H PHE A 5 6.851 -2.602 -0.332 1.00 0.00 H new ATOM 0 HA PHE A 5 4.204 -3.598 0.256 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.937 -3.353 1.392 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.708 -3.205 2.632 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.798 -5.357 -0.229 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.517 -5.119 3.404 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.438 -7.810 -0.293 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.160 -7.573 3.341 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.120 -8.918 1.489 1.00 0.00 H new ATOM 110 N LYS A 6 4.711 -0.554 1.076 1.00 0.00 N ATOM 111 CA LYS A 6 4.031 0.631 1.671 1.00 0.00 C ATOM 112 C LYS A 6 2.914 1.111 0.743 1.00 0.00 C ATOM 113 O LYS A 6 2.182 2.030 1.056 1.00 0.00 O ATOM 114 CB LYS A 6 5.122 1.697 1.807 1.00 0.00 C ATOM 115 CG LYS A 6 5.570 2.159 0.420 1.00 0.00 C ATOM 116 CD LYS A 6 6.228 3.535 0.531 1.00 0.00 C ATOM 117 CE LYS A 6 7.371 3.638 -0.480 1.00 0.00 C ATOM 118 NZ LYS A 6 7.938 5.000 -0.280 1.00 0.00 N ATOM 0 H LYS A 6 5.548 -0.347 0.531 1.00 0.00 H new ATOM 0 HA LYS A 6 3.571 0.406 2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.745 2.545 2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.971 1.293 2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.272 1.441 -0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.714 2.206 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.492 4.318 0.345 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.607 3.688 1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.123 2.868 -0.306 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.009 3.506 -1.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.729 5.147 -0.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.202 5.712 -0.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.280 5.093 0.698 1.00 0.00 H new ATOM 132 N LYS A 7 2.776 0.491 -0.397 1.00 0.00 N ATOM 133 CA LYS A 7 1.706 0.902 -1.349 1.00 0.00 C ATOM 134 C LYS A 7 0.651 -0.196 -1.451 1.00 0.00 C ATOM 135 O LYS A 7 -0.442 0.017 -1.938 1.00 0.00 O ATOM 136 CB LYS A 7 2.418 1.097 -2.687 1.00 0.00 C ATOM 137 CG LYS A 7 1.397 1.475 -3.761 1.00 0.00 C ATOM 138 CD LYS A 7 1.961 2.605 -4.626 1.00 0.00 C ATOM 139 CE LYS A 7 1.169 2.694 -5.934 1.00 0.00 C ATOM 140 NZ LYS A 7 -0.002 3.563 -5.626 1.00 0.00 N ATOM 0 H LYS A 7 3.360 -0.284 -0.711 1.00 0.00 H new ATOM 0 HA LYS A 7 1.191 1.809 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.173 1.878 -2.598 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.938 0.182 -2.971 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.167 0.608 -4.381 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.463 1.790 -3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.903 3.552 -4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.014 2.423 -4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.776 3.120 -6.733 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.849 1.707 -6.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.590 3.668 -6.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.566 3.129 -4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.332 4.499 -5.318 1.00 0.00 H new ATOM 154 N ILE A 8 0.970 -1.367 -0.984 1.00 0.00 N ATOM 155 CA ILE A 8 -0.014 -2.484 -1.037 1.00 0.00 C ATOM 156 C ILE A 8 -1.010 -2.338 0.104 1.00 0.00 C ATOM 157 O ILE A 8 -2.199 -2.528 -0.055 1.00 0.00 O ATOM 158 CB ILE A 8 0.813 -3.760 -0.872 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.748 -3.920 -2.074 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.123 -4.968 -0.792 1.00 0.00 C ATOM 161 CD1 ILE A 8 0.932 -4.302 -3.310 1.00 0.00 C ATOM 0 H ILE A 8 1.871 -1.601 -0.567 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.583 -2.496 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 8 1.402 -3.695 0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.287 -2.990 -2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.495 -4.687 -1.867 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.466 -5.878 -0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.791 -4.855 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.712 -5.033 -1.707 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.598 -4.416 -4.165 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.413 -5.243 -3.127 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.202 -3.520 -3.520 1.00 0.00 H new ATOM 173 N LYS A 9 -0.521 -1.991 1.253 1.00 0.00 N ATOM 174 CA LYS A 9 -1.420 -1.813 2.427 1.00 0.00 C ATOM 175 C LYS A 9 -2.430 -0.707 2.139 1.00 0.00 C ATOM 176 O LYS A 9 -3.574 -0.768 2.546 1.00 0.00 O ATOM 177 CB LYS A 9 -0.501 -1.427 3.588 1.00 0.00 C ATOM 178 CG LYS A 9 0.317 -0.190 3.210 1.00 0.00 C ATOM 179 CD LYS A 9 -0.489 1.068 3.524 1.00 0.00 C ATOM 180 CE LYS A 9 0.059 1.725 4.793 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.661 1.059 5.914 1.00 0.00 N ATOM 0 H LYS A 9 0.468 -1.821 1.436 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.989 -2.714 2.656 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.093 -1.225 4.481 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.165 -2.256 3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.257 -0.180 3.762 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.570 -0.218 2.150 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.434 1.766 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.540 0.814 3.659 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.137 1.584 4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.122 2.800 4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.482 1.577 6.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.682 1.054 5.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.323 0.080 6.011 1.00 0.00 H new ATOM 195 N PHE A 10 -2.017 0.291 1.421 1.00 0.00 N ATOM 196 CA PHE A 10 -2.951 1.401 1.074 1.00 0.00 C ATOM 197 C PHE A 10 -3.769 1.001 -0.146 1.00 0.00 C ATOM 198 O PHE A 10 -4.835 1.526 -0.404 1.00 0.00 O ATOM 199 CB PHE A 10 -2.065 2.605 0.745 1.00 0.00 C ATOM 200 CG PHE A 10 -2.715 3.864 1.267 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.835 4.393 0.616 1.00 0.00 C ATOM 202 CD2 PHE A 10 -2.197 4.501 2.401 1.00 0.00 C ATOM 203 CE1 PHE A 10 -4.440 5.560 1.099 1.00 0.00 C ATOM 204 CE2 PHE A 10 -2.802 5.668 2.885 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.924 6.197 2.234 1.00 0.00 C ATOM 0 H PHE A 10 -1.070 0.391 1.055 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.642 1.629 1.885 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.080 2.479 1.193 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.918 2.678 -0.333 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.233 3.901 -0.259 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.332 4.093 2.902 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.304 5.968 0.596 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.403 6.160 3.760 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.391 7.096 2.608 1.00 0.00 H new ATOM 215 N LEU A 11 -3.267 0.065 -0.892 1.00 0.00 N ATOM 216 CA LEU A 11 -3.995 -0.402 -2.106 1.00 0.00 C ATOM 217 C LEU A 11 -5.212 -1.222 -1.693 1.00 0.00 C ATOM 218 O LEU A 11 -6.113 -1.461 -2.472 1.00 0.00 O ATOM 219 CB LEU A 11 -2.993 -1.267 -2.871 1.00 0.00 C ATOM 220 CG LEU A 11 -2.400 -0.460 -4.027 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.383 -1.321 -4.780 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.519 -0.042 -4.982 1.00 0.00 C ATOM 0 H LEU A 11 -2.378 -0.403 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.356 0.425 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.200 -1.601 -2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.486 -2.161 -3.253 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.905 0.428 -3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.960 -0.747 -5.604 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.586 -1.621 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.878 -2.209 -5.173 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.098 0.533 -5.806 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.013 -0.931 -5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.245 0.570 -4.446 1.00 0.00 H new ATOM 234 N HIS A 12 -5.245 -1.641 -0.465 1.00 0.00 N ATOM 235 CA HIS A 12 -6.401 -2.437 0.021 1.00 0.00 C ATOM 236 C HIS A 12 -7.436 -1.501 0.633 1.00 0.00 C ATOM 237 O HIS A 12 -8.626 -1.729 0.565 1.00 0.00 O ATOM 238 CB HIS A 12 -5.817 -3.371 1.078 1.00 0.00 C ATOM 239 CG HIS A 12 -5.537 -4.714 0.462 1.00 0.00 C ATOM 240 ND1 HIS A 12 -5.808 -5.901 1.121 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.008 -5.071 -0.754 1.00 0.00 C ATOM 242 CE1 HIS A 12 -5.445 -6.910 0.306 1.00 0.00 C ATOM 243 NE2 HIS A 12 -4.950 -6.458 -0.850 1.00 0.00 N ATOM 0 H HIS A 12 -4.518 -1.466 0.228 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.899 -2.994 -0.772 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.899 -2.948 1.485 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.514 -3.478 1.909 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.686 -4.380 -1.519 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.542 -7.956 0.556 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.604 -7.011 -1.634 1.00 0.00 H new ATOM 251 N SER A 13 -6.976 -0.441 1.224 1.00 0.00 N ATOM 252 CA SER A 13 -7.906 0.542 1.845 1.00 0.00 C ATOM 253 C SER A 13 -8.378 1.557 0.799 1.00 0.00 C ATOM 254 O SER A 13 -9.190 2.416 1.075 1.00 0.00 O ATOM 255 CB SER A 13 -7.084 1.232 2.933 1.00 0.00 C ATOM 256 OG SER A 13 -7.685 0.991 4.199 1.00 0.00 O ATOM 0 H SER A 13 -5.986 -0.208 1.306 1.00 0.00 H new ATOM 0 HA SER A 13 -8.799 0.067 2.251 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.061 0.856 2.926 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.031 2.304 2.741 1.00 0.00 H new ATOM 0 HG SER A 13 -7.159 1.431 4.900 1.00 0.00 H new ATOM 262 N ALA A 14 -7.868 1.464 -0.398 1.00 0.00 N ATOM 263 CA ALA A 14 -8.282 2.425 -1.461 1.00 0.00 C ATOM 264 C ALA A 14 -9.635 2.024 -2.038 1.00 0.00 C ATOM 265 O ALA A 14 -10.439 2.856 -2.412 1.00 0.00 O ATOM 266 CB ALA A 14 -7.190 2.335 -2.528 1.00 0.00 C ATOM 0 H ALA A 14 -7.183 0.765 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.391 3.440 -1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.424 3.016 -3.347 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.230 2.610 -2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.136 1.315 -2.909 1.00 0.00 H new