USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 5 SER OG : rot 180:sc= -0.0861 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.742 4.458 1.826 1.00 0.00 N ATOM 78 CA SER A 5 -2.777 4.574 2.904 1.00 0.00 C ATOM 79 C SER A 5 -2.688 3.253 3.672 1.00 0.00 C ATOM 80 O SER A 5 -1.597 2.726 3.882 1.00 0.00 O ATOM 81 CB SER A 5 -3.146 5.717 3.854 1.00 0.00 C ATOM 82 OG SER A 5 -4.437 5.534 4.432 1.00 0.00 O ATOM 0 HA SER A 5 -1.804 4.800 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.400 5.785 4.646 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.122 6.662 3.311 1.00 0.00 H new ATOM 0 HG SER A 5 -4.636 6.282 5.033 1.00 0.00 H new ATOM 88 N LYS A 6 -3.851 2.758 4.070 1.00 0.00 N ATOM 89 CA LYS A 6 -3.918 1.509 4.809 1.00 0.00 C ATOM 90 C LYS A 6 -3.744 0.338 3.841 1.00 0.00 C ATOM 91 O LYS A 6 -2.997 -0.599 4.121 1.00 0.00 O ATOM 92 CB LYS A 6 -5.207 1.441 5.630 1.00 0.00 C ATOM 93 CG LYS A 6 -5.055 0.484 6.813 1.00 0.00 C ATOM 94 CD LYS A 6 -4.516 -0.873 6.355 1.00 0.00 C ATOM 95 CE LYS A 6 -4.908 -1.979 7.337 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.995 -1.984 8.502 1.00 0.00 N ATOM 0 H LYS A 6 -4.754 3.199 3.895 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.103 1.450 5.531 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.463 2.436 5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.030 1.112 4.995 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.380 0.917 7.551 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.019 0.350 7.303 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.905 -1.107 5.364 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.430 -0.827 6.268 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.934 -1.829 7.672 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.874 -2.947 6.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.275 -2.740 9.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.020 -2.149 8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.048 -1.066 8.988 1.00 0.00 H new ATOM 110 N PHE A 7 -4.445 0.429 2.720 1.00 0.00 N ATOM 111 CA PHE A 7 -4.376 -0.612 1.708 1.00 0.00 C ATOM 112 C PHE A 7 -3.133 -0.445 0.832 1.00 0.00 C ATOM 113 O PHE A 7 -2.655 -1.408 0.234 1.00 0.00 O ATOM 114 CB PHE A 7 -5.624 -0.469 0.834 1.00 0.00 C ATOM 115 CG PHE A 7 -5.574 -1.283 -0.460 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.726 -0.921 -1.459 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.379 -2.369 -0.612 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.679 -1.678 -2.660 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.332 -3.125 -1.813 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.484 -2.763 -2.812 1.00 0.00 C ATOM 0 H PHE A 7 -5.063 1.207 2.490 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.322 -1.591 2.185 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.496 -0.776 1.411 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.762 0.583 0.584 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.088 -0.058 -1.339 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.054 -2.656 0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.004 -1.392 -3.453 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.970 -3.988 -1.933 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.450 -3.337 -3.726 1.00 0.00 H new ATOM 130 N PHE A 8 -2.644 0.787 0.783 1.00 0.00 N ATOM 131 CA PHE A 8 -1.466 1.093 -0.010 1.00 0.00 C ATOM 132 C PHE A 8 -0.202 0.537 0.648 1.00 0.00 C ATOM 133 O PHE A 8 0.605 -0.123 -0.005 1.00 0.00 O ATOM 134 CB PHE A 8 -1.360 2.618 -0.084 1.00 0.00 C ATOM 135 CG PHE A 8 -0.326 3.122 -1.093 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.597 3.074 -2.424 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.862 3.618 -0.658 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.362 3.541 -3.361 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.822 4.086 -1.594 1.00 0.00 C ATOM 140 CZ PHE A 8 1.552 4.038 -2.926 1.00 0.00 C ATOM 0 H PHE A 8 -3.043 1.584 1.280 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.556 0.643 -0.999 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.336 3.028 -0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.106 3.003 0.904 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.542 2.681 -2.769 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.076 3.656 0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.147 3.502 -4.419 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.766 4.480 -1.248 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.282 4.394 -3.638 1.00 0.00 H new ATOM 150 N ARG A 9 -0.069 0.823 1.935 1.00 0.00 N ATOM 151 CA ARG A 9 1.083 0.360 2.690 1.00 0.00 C ATOM 152 C ARG A 9 0.938 -1.128 3.021 1.00 0.00 C ATOM 153 O ARG A 9 1.923 -1.800 3.320 1.00 0.00 O ATOM 154 CB ARG A 9 1.245 1.151 3.989 1.00 0.00 C ATOM 155 CG ARG A 9 2.460 2.078 3.918 1.00 0.00 C ATOM 156 CD ARG A 9 2.092 3.498 4.356 1.00 0.00 C ATOM 157 NE ARG A 9 1.815 4.336 3.169 1.00 0.00 N ATOM 158 CZ ARG A 9 1.874 5.675 3.165 1.00 0.00 C ATOM 159 NH1 ARG A 9 2.201 6.335 4.285 1.00 0.00 N ATOM 160 NH2 ARG A 9 1.606 6.355 2.041 1.00 0.00 N ATOM 0 H ARG A 9 -0.740 1.370 2.474 1.00 0.00 H new ATOM 0 HA ARG A 9 1.968 0.514 2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.346 1.738 4.176 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.357 0.463 4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.255 1.691 4.556 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.849 2.097 2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.217 3.472 5.006 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.907 3.932 4.936 1.00 0.00 H new ATOM 0 HE ARG A 9 1.563 3.866 2.300 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.405 5.818 5.140 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.246 7.354 4.282 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.357 5.853 1.189 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.651 7.374 2.038 1.00 0.00 H new ATOM 174 N ASP A 10 -0.300 -1.597 2.957 1.00 0.00 N ATOM 175 CA ASP A 10 -0.587 -2.991 3.248 1.00 0.00 C ATOM 176 C ASP A 10 0.072 -3.875 2.186 1.00 0.00 C ATOM 177 O ASP A 10 0.214 -5.081 2.378 1.00 0.00 O ATOM 178 CB ASP A 10 -2.092 -3.261 3.218 1.00 0.00 C ATOM 179 CG ASP A 10 -2.731 -3.512 4.586 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.513 -2.664 5.478 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.422 -4.546 4.709 1.00 0.00 O ATOM 0 H ASP A 10 -1.115 -1.036 2.708 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.200 -3.215 4.242 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.589 -2.410 2.752 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.278 -4.127 2.582 1.00 0.00 H new ATOM 186 N PHE A 11 0.457 -3.239 1.089 1.00 0.00 N ATOM 187 CA PHE A 11 1.097 -3.951 -0.003 1.00 0.00 C ATOM 188 C PHE A 11 2.412 -3.277 -0.402 1.00 0.00 C ATOM 189 O PHE A 11 3.417 -3.950 -0.624 1.00 0.00 O ATOM 190 CB PHE A 11 0.135 -3.907 -1.192 1.00 0.00 C ATOM 191 CG PHE A 11 0.812 -4.103 -2.550 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.427 -3.054 -3.160 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.800 -5.325 -3.146 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.057 -3.235 -4.420 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.430 -5.506 -4.405 1.00 0.00 C ATOM 196 CZ PHE A 11 2.044 -4.458 -5.016 1.00 0.00 C ATOM 0 H PHE A 11 0.338 -2.238 0.934 1.00 0.00 H new ATOM 0 HA PHE A 11 1.321 -4.973 0.302 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.623 -4.679 -1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.383 -2.948 -1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.436 -2.084 -2.686 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.311 -6.158 -2.662 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.546 -2.403 -4.904 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.422 -6.477 -4.878 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.522 -4.596 -5.975 1.00 0.00 H new ATOM 206 N ILE A 12 2.362 -1.955 -0.480 1.00 0.00 N ATOM 207 CA ILE A 12 3.536 -1.182 -0.848 1.00 0.00 C ATOM 208 C ILE A 12 4.728 -1.641 -0.005 1.00 0.00 C ATOM 209 O ILE A 12 5.846 -1.741 -0.508 1.00 0.00 O ATOM 210 CB ILE A 12 3.247 0.316 -0.740 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.343 0.784 -1.882 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.546 1.121 -0.669 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.169 1.183 -3.106 1.00 0.00 C ATOM 0 H ILE A 12 1.527 -1.400 -0.295 1.00 0.00 H new ATOM 0 HA ILE A 12 3.796 -1.358 -1.892 1.00 0.00 H new ATOM 0 HB ILE A 12 2.707 0.494 0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.649 -0.012 -2.151 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.743 1.632 -1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.312 2.183 -0.593 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.118 0.812 0.206 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.134 0.943 -1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.502 1.512 -3.903 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.845 1.996 -2.840 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.749 0.326 -3.448 1.00 0.00 H new ATOM 225 N LEU A 13 4.447 -1.908 1.262 1.00 0.00 N ATOM 226 CA LEU A 13 5.482 -2.354 2.180 1.00 0.00 C ATOM 227 C LEU A 13 6.270 -3.497 1.536 1.00 0.00 C ATOM 228 O LEU A 13 7.450 -3.684 1.830 1.00 0.00 O ATOM 229 CB LEU A 13 4.876 -2.713 3.537 1.00 0.00 C ATOM 230 CG LEU A 13 4.329 -4.136 3.672 1.00 0.00 C ATOM 231 CD1 LEU A 13 4.001 -4.462 5.130 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.124 -4.349 2.753 1.00 0.00 C ATOM 0 H LEU A 13 3.518 -1.824 1.675 1.00 0.00 H new ATOM 0 HA LEU A 13 6.190 -1.549 2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.636 -2.563 4.303 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.068 -2.013 3.749 1.00 0.00 H new ATOM 0 HG LEU A 13 5.105 -4.832 3.353 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.614 -5.479 5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.904 -4.377 5.734 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.250 -3.763 5.499 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.754 -5.368 2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.335 -3.645 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.423 -4.186 1.717 1.00 0.00 H new