USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 128 hydrogens (2 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 1 ILE N :NH3+ -132:sc= -0.0738 (180deg=-0.655) USER MOD Single : A 4 LYS NZ :NH3+ 170:sc= -0.044 (180deg=-0.276) USER MOD Single : A 7 LYS NZ :NH3+ -113:sc= -0.0134 (180deg=-0.152) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 8.292 -1.310 0.682 1.00 0.00 N ATOM 2 CA ILE A 1 8.042 -0.009 1.369 1.00 0.00 C ATOM 3 C ILE A 1 7.482 1.014 0.375 1.00 0.00 C ATOM 4 O ILE A 1 6.421 1.570 0.575 1.00 0.00 O ATOM 5 CB ILE A 1 9.411 0.436 1.883 1.00 0.00 C ATOM 6 CG1 ILE A 1 9.821 -0.443 3.067 1.00 0.00 C ATOM 7 CG2 ILE A 1 9.337 1.896 2.333 1.00 0.00 C ATOM 8 CD1 ILE A 1 11.336 -0.654 3.047 1.00 0.00 C ATOM 0 H1 ILE A 1 7.888 -2.084 1.247 1.00 0.00 H new ATOM 0 H2 ILE A 1 7.846 -1.298 -0.258 1.00 0.00 H new ATOM 0 H3 ILE A 1 9.316 -1.456 0.577 1.00 0.00 H new ATOM 0 HA ILE A 1 7.314 -0.100 2.175 1.00 0.00 H new ATOM 0 HB ILE A 1 10.148 0.339 1.086 1.00 0.00 H new ATOM 0 HG12 ILE A 1 9.521 0.027 4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 1 9.309 -1.404 3.015 1.00 0.00 H new ATOM 0 HG21 ILE A 1 10.313 2.214 2.700 1.00 0.00 H new ATOM 0 HG22 ILE A 1 9.045 2.522 1.490 1.00 0.00 H new ATOM 0 HG23 ILE A 1 8.600 1.994 3.130 1.00 0.00 H new ATOM 0 HD11 ILE A 1 11.627 -1.280 3.890 1.00 0.00 H new ATOM 0 HD12 ILE A 1 11.623 -1.143 2.116 1.00 0.00 H new ATOM 0 HD13 ILE A 1 11.839 0.310 3.120 1.00 0.00 H new ATOM 22 N LEU A 2 8.189 1.265 -0.694 1.00 0.00 N ATOM 23 CA LEU A 2 7.697 2.252 -1.700 1.00 0.00 C ATOM 24 C LEU A 2 6.577 1.638 -2.544 1.00 0.00 C ATOM 25 O LEU A 2 6.066 2.258 -3.457 1.00 0.00 O ATOM 26 CB LEU A 2 8.913 2.568 -2.572 1.00 0.00 C ATOM 27 CG LEU A 2 10.130 2.819 -1.680 1.00 0.00 C ATOM 28 CD1 LEU A 2 11.168 1.720 -1.912 1.00 0.00 C ATOM 29 CD2 LEU A 2 10.742 4.179 -2.027 1.00 0.00 C ATOM 0 H LEU A 2 9.085 0.830 -0.915 1.00 0.00 H new ATOM 0 HA LEU A 2 7.286 3.147 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.112 1.739 -3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.714 3.445 -3.188 1.00 0.00 H new ATOM 0 HG LEU A 2 9.822 2.813 -0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.035 1.899 -1.276 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.733 0.751 -1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.477 1.726 -2.957 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.610 4.360 -1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.050 4.183 -3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.003 4.963 -1.863 1.00 0.00 H new ATOM 41 N GLY A 3 6.191 0.428 -2.248 1.00 0.00 N ATOM 42 CA GLY A 3 5.104 -0.223 -3.034 1.00 0.00 C ATOM 43 C GLY A 3 4.184 -0.994 -2.087 1.00 0.00 C ATOM 44 O GLY A 3 2.981 -1.018 -2.257 1.00 0.00 O ATOM 0 H GLY A 3 6.581 -0.139 -1.495 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.534 0.529 -3.580 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.531 -0.899 -3.775 1.00 0.00 H new ATOM 48 N LYS A 4 4.740 -1.626 -1.089 1.00 0.00 N ATOM 49 CA LYS A 4 3.896 -2.396 -0.132 1.00 0.00 C ATOM 50 C LYS A 4 2.988 -1.449 0.655 1.00 0.00 C ATOM 51 O LYS A 4 1.903 -1.811 1.065 1.00 0.00 O ATOM 52 CB LYS A 4 4.891 -3.086 0.804 1.00 0.00 C ATOM 53 CG LYS A 4 5.694 -4.125 0.019 1.00 0.00 C ATOM 54 CD LYS A 4 5.077 -5.510 0.223 1.00 0.00 C ATOM 55 CE LYS A 4 5.913 -6.298 1.234 1.00 0.00 C ATOM 56 NZ LYS A 4 5.525 -5.753 2.564 1.00 0.00 N ATOM 0 H LYS A 4 5.741 -1.642 -0.895 1.00 0.00 H new ATOM 0 HA LYS A 4 3.246 -3.111 -0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.562 -2.349 1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.360 -3.566 1.626 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.700 -3.871 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.732 -4.125 0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.051 -5.414 0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.036 -6.045 -0.726 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.706 -7.366 1.170 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.980 -6.168 1.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.924 -6.352 3.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.891 -4.784 2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.488 -5.741 2.645 1.00 0.00 H new ATOM 70 N ILE A 5 3.422 -0.237 0.869 1.00 0.00 N ATOM 71 CA ILE A 5 2.581 0.731 1.628 1.00 0.00 C ATOM 72 C ILE A 5 1.380 1.159 0.785 1.00 0.00 C ATOM 73 O ILE A 5 0.245 1.081 1.213 1.00 0.00 O ATOM 74 CB ILE A 5 3.498 1.924 1.903 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.471 1.568 3.029 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.658 3.132 2.320 1.00 0.00 C ATOM 77 CD1 ILE A 5 3.711 1.493 4.355 1.00 0.00 C ATOM 0 H ILE A 5 4.321 0.124 0.551 1.00 0.00 H new ATOM 0 HA ILE A 5 2.186 0.302 2.549 1.00 0.00 H new ATOM 0 HB ILE A 5 4.057 2.167 0.999 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.953 0.613 2.819 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.261 2.317 3.092 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.313 3.981 2.515 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.964 3.386 1.519 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.097 2.891 3.223 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.404 1.239 5.158 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.250 2.458 4.565 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.937 0.728 4.288 1.00 0.00 H new ATOM 89 N TRP A 6 1.624 1.609 -0.410 1.00 0.00 N ATOM 90 CA TRP A 6 0.507 2.045 -1.293 1.00 0.00 C ATOM 91 C TRP A 6 -0.434 0.873 -1.574 1.00 0.00 C ATOM 92 O TRP A 6 -1.640 1.025 -1.615 1.00 0.00 O ATOM 93 CB TRP A 6 1.197 2.501 -2.576 1.00 0.00 C ATOM 94 CG TRP A 6 2.333 3.403 -2.226 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.621 3.191 -2.566 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.308 4.641 -1.462 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.391 4.219 -2.059 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.627 5.141 -1.373 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.278 5.370 -0.845 1.00 0.00 C ATOM 100 CZ2 TRP A 6 3.915 6.327 -0.695 1.00 0.00 C ATOM 101 CZ3 TRP A 6 1.562 6.564 -0.162 1.00 0.00 C ATOM 102 CH2 TRP A 6 2.879 7.042 -0.088 1.00 0.00 C ATOM 0 H TRP A 6 2.555 1.695 -0.818 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.100 2.832 -0.847 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.560 1.638 -3.134 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.488 3.022 -3.220 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.990 2.354 -3.141 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.402 4.288 -2.177 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.261 5.010 -0.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.931 6.689 -0.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.763 7.117 0.309 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.092 7.961 0.437 1.00 0.00 H new ATOM 113 N LYS A 7 0.109 -0.294 -1.765 1.00 0.00 N ATOM 114 CA LYS A 7 -0.749 -1.482 -2.042 1.00 0.00 C ATOM 115 C LYS A 7 -1.624 -1.794 -0.826 1.00 0.00 C ATOM 116 O LYS A 7 -2.694 -2.355 -0.946 1.00 0.00 O ATOM 117 CB LYS A 7 0.231 -2.626 -2.308 1.00 0.00 C ATOM 118 CG LYS A 7 0.345 -2.861 -3.815 1.00 0.00 C ATOM 119 CD LYS A 7 1.771 -3.296 -4.158 1.00 0.00 C ATOM 120 CE LYS A 7 1.728 -4.394 -5.223 1.00 0.00 C ATOM 121 NZ LYS A 7 1.349 -5.632 -4.486 1.00 0.00 N ATOM 0 H LYS A 7 1.112 -0.479 -1.742 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.422 -1.320 -2.884 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.209 -2.385 -1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.111 -3.535 -1.812 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.365 -3.626 -4.129 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.092 -1.949 -4.356 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.345 -2.444 -4.522 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.276 -3.662 -3.264 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.002 -4.160 -6.002 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.695 -4.507 -5.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.148 -6.298 -4.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.107 -5.391 -3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.527 -6.073 -4.947 1.00 0.00 H new ATOM 135 N GLY A 8 -1.175 -1.433 0.344 1.00 0.00 N ATOM 136 CA GLY A 8 -1.981 -1.705 1.568 1.00 0.00 C ATOM 137 C GLY A 8 -3.114 -0.683 1.671 1.00 0.00 C ATOM 138 O GLY A 8 -4.057 -0.860 2.415 1.00 0.00 O ATOM 0 H GLY A 8 -0.285 -0.962 0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.390 -2.715 1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.347 -1.651 2.453 1.00 0.00 H new ATOM 142 N ILE A 9 -3.027 0.388 0.928 1.00 0.00 N ATOM 143 CA ILE A 9 -4.100 1.422 0.984 1.00 0.00 C ATOM 144 C ILE A 9 -5.276 1.012 0.096 1.00 0.00 C ATOM 145 O ILE A 9 -6.414 1.343 0.362 1.00 0.00 O ATOM 146 CB ILE A 9 -3.448 2.699 0.454 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.467 3.241 1.496 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.528 3.747 0.179 1.00 0.00 C ATOM 149 CD1 ILE A 9 -3.243 3.773 2.702 1.00 0.00 C ATOM 0 H ILE A 9 -2.261 0.591 0.286 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.494 1.554 1.992 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.913 2.477 -0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.782 2.453 1.810 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.861 4.036 1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.063 4.658 -0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.228 3.362 -0.563 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.063 3.969 1.102 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.543 4.159 3.443 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.910 4.573 2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.830 2.966 3.142 1.00 0.00 H new ATOM 161 N LYS A 10 -5.009 0.291 -0.958 1.00 0.00 N ATOM 162 CA LYS A 10 -6.113 -0.140 -1.863 1.00 0.00 C ATOM 163 C LYS A 10 -6.791 -1.396 -1.307 1.00 0.00 C ATOM 164 O LYS A 10 -7.902 -1.726 -1.670 1.00 0.00 O ATOM 165 CB LYS A 10 -5.437 -0.442 -3.201 1.00 0.00 C ATOM 166 CG LYS A 10 -4.554 -1.685 -3.061 1.00 0.00 C ATOM 167 CD LYS A 10 -4.969 -2.723 -4.105 1.00 0.00 C ATOM 168 CE LYS A 10 -4.634 -4.125 -3.593 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.030 -4.828 -4.758 1.00 0.00 N ATOM 0 H LYS A 10 -4.076 -0.018 -1.232 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.886 0.622 -1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.190 -0.603 -3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.835 0.410 -3.517 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.506 -1.417 -3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.651 -2.102 -2.059 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.037 -2.644 -4.307 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.452 -2.535 -5.046 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.939 -4.083 -2.754 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.528 -4.640 -3.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.774 -5.798 -4.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.716 -4.859 -5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.177 -4.319 -5.067 1.00 0.00 H new ATOM 183 N SER A 11 -6.131 -2.096 -0.426 1.00 0.00 N ATOM 184 CA SER A 11 -6.738 -3.327 0.155 1.00 0.00 C ATOM 185 C SER A 11 -7.645 -2.960 1.332 1.00 0.00 C ATOM 186 O SER A 11 -8.577 -3.670 1.657 1.00 0.00 O ATOM 187 CB SER A 11 -5.554 -4.168 0.631 1.00 0.00 C ATOM 188 OG SER A 11 -5.284 -5.184 -0.324 1.00 0.00 O ATOM 0 H SER A 11 -5.198 -1.869 -0.083 1.00 0.00 H new ATOM 0 HA SER A 11 -7.353 -3.865 -0.566 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.676 -3.537 0.765 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.777 -4.614 1.600 1.00 0.00 H new ATOM 0 HG SER A 11 -4.524 -5.724 -0.022 1.00 0.00 H new ATOM 194 N LEU A 12 -7.380 -1.855 1.972 1.00 0.00 N ATOM 195 CA LEU A 12 -8.227 -1.439 3.126 1.00 0.00 C ATOM 196 C LEU A 12 -9.476 -0.708 2.627 1.00 0.00 C ATOM 197 O LEU A 12 -10.500 -0.689 3.281 1.00 0.00 O ATOM 198 CB LEU A 12 -7.346 -0.497 3.946 1.00 0.00 C ATOM 199 CG LEU A 12 -7.582 -0.742 5.436 1.00 0.00 C ATOM 200 CD1 LEU A 12 -7.104 -2.148 5.805 1.00 0.00 C ATOM 201 CD2 LEU A 12 -6.802 0.291 6.253 1.00 0.00 C ATOM 0 H LEU A 12 -6.613 -1.221 1.746 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.570 -2.290 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.296 -0.660 3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.574 0.539 3.697 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.646 -0.651 5.654 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.272 -2.322 6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.658 -2.885 5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.040 -2.240 5.586 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.970 0.117 7.316 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.738 0.200 6.034 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.142 1.293 5.992 1.00 0.00 H new ATOM 213 N PHE A 13 -9.399 -0.105 1.473 1.00 0.00 N ATOM 214 CA PHE A 13 -10.581 0.625 0.932 1.00 0.00 C ATOM 215 C PHE A 13 -11.603 -0.367 0.370 1.00 0.00 C ATOM 216 O PHE A 13 -12.794 -0.197 0.538 1.00 0.00 O ATOM 217 CB PHE A 13 -10.023 1.510 -0.184 1.00 0.00 C ATOM 218 CG PHE A 13 -9.689 2.873 0.374 1.00 0.00 C ATOM 219 CD1 PHE A 13 -10.653 3.592 1.090 1.00 0.00 C ATOM 220 CD2 PHE A 13 -8.415 3.418 0.174 1.00 0.00 C ATOM 221 CE1 PHE A 13 -10.343 4.856 1.606 1.00 0.00 C ATOM 222 CE2 PHE A 13 -8.104 4.682 0.691 1.00 0.00 C ATOM 223 CZ PHE A 13 -9.069 5.401 1.407 1.00 0.00 C ATOM 0 H PHE A 13 -8.569 -0.086 0.881 1.00 0.00 H new ATOM 0 HA PHE A 13 -11.092 1.208 1.698 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.132 1.053 -0.614 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.753 1.603 -0.988 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -11.636 3.172 1.244 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.672 2.863 -0.379 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.087 5.411 2.158 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.121 5.102 0.538 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.830 6.376 1.806 1.00 0.00 H new HETATM 233 N NH2 A 14 -11.182 -1.407 -0.296 1.00 0.00 N TER 236 NH2 A 14