USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.042) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0063) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.451 0.870 -1.306 1.00 0.00 N ATOM 22 CA GLU A 2 -13.388 1.419 -2.199 1.00 0.00 C ATOM 23 C GLU A 2 -12.171 2.130 -1.522 1.00 0.00 C ATOM 24 O GLU A 2 -11.035 1.952 -1.973 1.00 0.00 O ATOM 25 CB GLU A 2 -14.080 2.339 -3.254 1.00 0.00 C ATOM 26 CG GLU A 2 -13.234 2.633 -4.513 1.00 0.00 C ATOM 27 CD GLU A 2 -13.959 3.538 -5.512 1.00 0.00 C ATOM 28 OE1 GLU A 2 -13.853 4.764 -5.517 1.00 0.00 O ATOM 29 OE2 GLU A 2 -14.733 2.825 -6.392 1.00 0.00 O ATOM 0 HA GLU A 2 -12.906 0.554 -2.654 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.016 1.873 -3.563 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.337 3.285 -2.777 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.298 3.104 -4.215 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.977 1.693 -5.001 1.00 0.00 H new ATOM 37 N VAL A 3 -12.412 2.918 -0.457 1.00 0.00 N ATOM 38 CA VAL A 3 -11.353 3.621 0.319 1.00 0.00 C ATOM 39 C VAL A 3 -10.465 2.596 1.094 1.00 0.00 C ATOM 40 O VAL A 3 -9.245 2.603 0.912 1.00 0.00 O ATOM 41 CB VAL A 3 -11.986 4.733 1.230 1.00 0.00 C ATOM 42 CG1 VAL A 3 -10.925 5.527 2.021 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.865 5.756 0.472 1.00 0.00 C ATOM 0 H VAL A 3 -13.352 3.091 -0.102 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.681 4.139 -0.365 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.622 4.164 1.908 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.418 6.282 2.634 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.366 4.847 2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.241 6.014 1.325 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.262 6.487 1.176 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.263 6.266 -0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.690 5.236 -0.015 1.00 0.00 H new ATOM 53 N SER A 4 -11.081 1.721 1.914 1.00 0.00 N ATOM 54 CA SER A 4 -10.356 0.662 2.678 1.00 0.00 C ATOM 55 C SER A 4 -9.459 -0.293 1.821 1.00 0.00 C ATOM 56 O SER A 4 -8.292 -0.493 2.167 1.00 0.00 O ATOM 57 CB SER A 4 -11.348 -0.119 3.574 1.00 0.00 C ATOM 58 OG SER A 4 -12.294 -0.871 2.822 1.00 0.00 O ATOM 0 H SER A 4 -12.089 1.720 2.071 1.00 0.00 H new ATOM 0 HA SER A 4 -9.636 1.190 3.303 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.790 -0.792 4.225 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.878 0.582 4.219 1.00 0.00 H new ATOM 0 HG SER A 4 -12.895 -1.346 3.434 1.00 0.00 H new ATOM 64 N GLU A 5 -9.994 -0.830 0.700 1.00 0.00 N ATOM 65 CA GLU A 5 -9.233 -1.720 -0.230 1.00 0.00 C ATOM 66 C GLU A 5 -7.979 -1.075 -0.902 1.00 0.00 C ATOM 67 O GLU A 5 -6.917 -1.703 -0.918 1.00 0.00 O ATOM 68 CB GLU A 5 -10.183 -2.405 -1.261 1.00 0.00 C ATOM 69 CG GLU A 5 -10.929 -1.501 -2.265 1.00 0.00 C ATOM 70 CD GLU A 5 -12.006 -2.242 -3.061 1.00 0.00 C ATOM 71 OE1 GLU A 5 -11.838 -2.651 -4.210 1.00 0.00 O ATOM 72 OE2 GLU A 5 -13.168 -2.393 -2.349 1.00 0.00 O ATOM 0 H GLU A 5 -10.958 -0.665 0.409 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.805 -2.494 0.408 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.595 -3.124 -1.831 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.928 -2.973 -0.704 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.390 -0.674 -1.726 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.208 -1.067 -2.958 1.00 0.00 H new ATOM 80 N ARG A 6 -8.101 0.164 -1.424 1.00 0.00 N ATOM 81 CA ARG A 6 -6.969 0.906 -2.051 1.00 0.00 C ATOM 82 C ARG A 6 -5.867 1.372 -1.048 1.00 0.00 C ATOM 83 O ARG A 6 -4.689 1.265 -1.397 1.00 0.00 O ATOM 84 CB ARG A 6 -7.562 2.073 -2.895 1.00 0.00 C ATOM 85 CG ARG A 6 -6.580 2.731 -3.894 1.00 0.00 C ATOM 86 CD ARG A 6 -7.199 3.927 -4.647 1.00 0.00 C ATOM 87 NE ARG A 6 -6.220 4.527 -5.586 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.474 5.583 -6.384 1.00 0.00 C ATOM 89 NH1 ARG A 6 -7.642 6.221 -6.425 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.505 6.011 -7.172 1.00 0.00 N ATOM 0 H ARG A 6 -8.979 0.682 -1.426 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.427 0.219 -2.701 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.422 1.698 -3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.931 2.840 -2.215 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.693 3.067 -3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.251 1.984 -4.617 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.081 3.598 -5.196 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.531 4.680 -3.932 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.290 4.111 -5.631 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.411 5.916 -5.828 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.768 7.015 -7.053 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.598 5.545 -7.164 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.664 6.808 -7.789 1.00 0.00 H new ATOM 103 N VAL A 7 -6.211 1.868 0.166 1.00 0.00 N ATOM 104 CA VAL A 7 -5.211 2.285 1.203 1.00 0.00 C ATOM 105 C VAL A 7 -4.282 1.077 1.603 1.00 0.00 C ATOM 106 O VAL A 7 -3.062 1.254 1.659 1.00 0.00 O ATOM 107 CB VAL A 7 -5.942 2.982 2.407 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.011 3.304 3.599 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.639 4.309 2.008 1.00 0.00 C ATOM 0 H VAL A 7 -7.179 1.993 0.461 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.535 3.035 0.793 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.681 2.240 2.709 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.586 3.784 4.391 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.572 2.381 3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.217 3.975 3.270 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.126 4.742 2.882 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.897 5.008 1.623 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.385 4.111 1.238 1.00 0.00 H new ATOM 119 N HIS A 8 -4.860 -0.125 1.847 1.00 0.00 N ATOM 120 CA HIS A 8 -4.128 -1.370 2.179 1.00 0.00 C ATOM 121 C HIS A 8 -3.063 -1.772 1.111 1.00 0.00 C ATOM 122 O HIS A 8 -1.907 -2.021 1.463 1.00 0.00 O ATOM 123 CB HIS A 8 -5.189 -2.496 2.335 1.00 0.00 C ATOM 124 CG HIS A 8 -4.728 -3.595 3.278 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.393 -3.992 4.435 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.591 -4.378 3.060 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.558 -5.015 4.817 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.456 -5.319 4.062 1.00 0.00 N ATOM 0 H HIS A 8 -5.871 -0.257 1.817 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.566 -1.209 3.099 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.119 -2.067 2.708 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.406 -2.926 1.357 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.914 -4.264 2.226 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.771 -5.579 5.713 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.742 -6.034 4.200 1.00 0.00 H new ATOM 136 N VAL A 9 -3.471 -1.815 -0.180 1.00 0.00 N ATOM 137 CA VAL A 9 -2.576 -2.174 -1.312 1.00 0.00 C ATOM 138 C VAL A 9 -1.452 -1.112 -1.596 1.00 0.00 C ATOM 139 O VAL A 9 -0.352 -1.506 -1.996 1.00 0.00 O ATOM 140 CB VAL A 9 -3.395 -2.612 -2.578 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.446 -3.717 -2.313 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.059 -1.487 -3.403 1.00 0.00 C ATOM 0 H VAL A 9 -4.426 -1.603 -0.468 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.013 -3.054 -1.001 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.587 -3.015 -3.188 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.964 -3.957 -3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.948 -4.609 -1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.167 -3.364 -1.576 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.593 -1.922 -4.248 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.761 -0.940 -2.774 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.293 -0.804 -3.770 1.00 0.00 H new ATOM 152 N TYR A 10 -1.716 0.203 -1.389 1.00 0.00 N ATOM 153 CA TYR A 10 -0.713 1.288 -1.575 1.00 0.00 C ATOM 154 C TYR A 10 0.417 1.254 -0.490 1.00 0.00 C ATOM 155 O TYR A 10 1.580 1.424 -0.855 1.00 0.00 O ATOM 156 CB TYR A 10 -1.446 2.666 -1.627 1.00 0.00 C ATOM 157 CG TYR A 10 -0.579 3.822 -2.165 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.494 4.062 -3.541 1.00 0.00 C ATOM 159 CD2 TYR A 10 0.154 4.628 -1.284 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.312 5.089 -4.028 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.963 5.651 -1.773 1.00 0.00 C ATOM 162 CZ TYR A 10 1.041 5.883 -3.144 1.00 0.00 C ATOM 163 OH TYR A 10 1.839 6.890 -3.625 1.00 0.00 O ATOM 0 H TYR A 10 -2.629 0.543 -1.088 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.202 1.128 -2.525 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.333 2.570 -2.253 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.790 2.920 -0.624 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.056 3.448 -4.229 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.091 4.455 -0.220 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.372 5.270 -5.091 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.530 6.265 -1.089 1.00 0.00 H new ATOM 0 HH TYR A 10 2.276 7.347 -2.876 1.00 0.00 H new ATOM 173 N HIS A 11 0.090 1.055 0.810 1.00 0.00 N ATOM 174 CA HIS A 11 1.093 0.957 1.912 1.00 0.00 C ATOM 175 C HIS A 11 2.063 -0.261 1.800 1.00 0.00 C ATOM 176 O HIS A 11 3.241 -0.102 2.133 1.00 0.00 O ATOM 177 CB HIS A 11 0.371 1.002 3.286 1.00 0.00 C ATOM 178 CG HIS A 11 0.055 2.416 3.778 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.639 2.989 4.906 1.00 0.00 N ATOM 180 CD2 HIS A 11 -0.889 3.294 3.213 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.029 4.190 4.911 1.00 0.00 C ATOM 182 NE2 HIS A 11 -0.954 4.466 3.942 1.00 0.00 N ATOM 0 H HIS A 11 -0.874 0.957 1.129 1.00 0.00 H new ATOM 0 HA HIS A 11 1.745 1.825 1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.558 0.437 3.215 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.993 0.501 4.028 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.479 3.082 2.334 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.177 4.918 5.682 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.527 5.298 3.799 1.00 0.00 H new ATOM 190 N ILE A 12 1.594 -1.453 1.355 1.00 0.00 N ATOM 191 CA ILE A 12 2.462 -2.662 1.159 1.00 0.00 C ATOM 192 C ILE A 12 3.523 -2.357 0.034 1.00 0.00 C ATOM 193 O ILE A 12 4.713 -2.596 0.254 1.00 0.00 O ATOM 194 CB ILE A 12 1.599 -3.958 0.919 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.690 -4.305 2.140 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.467 -5.195 0.559 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.377 -5.385 1.897 1.00 0.00 C ATOM 0 H ILE A 12 0.614 -1.612 1.121 1.00 0.00 H new ATOM 0 HA ILE A 12 3.022 -2.880 2.068 1.00 0.00 H new ATOM 0 HB ILE A 12 0.963 -3.720 0.066 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.328 -4.630 2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.189 -3.394 2.466 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.822 -6.060 0.404 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.028 -4.993 -0.354 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.161 -5.402 1.373 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.948 -5.544 2.811 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.048 -5.061 1.102 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.108 -6.317 1.605 1.00 0.00 H new ATOM 209 N LEU A 13 3.092 -1.824 -1.134 1.00 0.00 N ATOM 210 CA LEU A 13 3.996 -1.439 -2.254 1.00 0.00 C ATOM 211 C LEU A 13 4.973 -0.270 -1.887 1.00 0.00 C ATOM 212 O LEU A 13 6.150 -0.365 -2.245 1.00 0.00 O ATOM 213 CB LEU A 13 3.149 -1.069 -3.515 1.00 0.00 C ATOM 214 CG LEU A 13 2.352 -2.224 -4.190 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.343 -1.666 -5.213 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.267 -3.266 -4.867 1.00 0.00 C ATOM 0 H LEU A 13 2.107 -1.647 -1.330 1.00 0.00 H new ATOM 0 HA LEU A 13 4.623 -2.304 -2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.442 -0.289 -3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.819 -0.638 -4.259 1.00 0.00 H new ATOM 0 HG LEU A 13 1.815 -2.736 -3.391 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.797 -2.490 -5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.641 -1.003 -4.707 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.876 -1.110 -5.984 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.656 -4.047 -5.320 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.864 -2.779 -5.638 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.928 -3.709 -4.122 1.00 0.00 H new ATOM 228 N LYS A 14 4.525 0.791 -1.165 1.00 0.00 N ATOM 229 CA LYS A 14 5.400 1.922 -0.737 1.00 0.00 C ATOM 230 C LYS A 14 6.555 1.501 0.225 1.00 0.00 C ATOM 231 O LYS A 14 7.705 1.872 -0.011 1.00 0.00 O ATOM 232 CB LYS A 14 4.500 3.058 -0.160 1.00 0.00 C ATOM 233 CG LYS A 14 5.111 4.481 -0.113 1.00 0.00 C ATOM 234 CD LYS A 14 6.046 4.784 1.080 1.00 0.00 C ATOM 235 CE LYS A 14 6.650 6.203 1.089 1.00 0.00 C ATOM 236 NZ LYS A 14 5.662 7.259 1.385 1.00 0.00 N ATOM 0 H LYS A 14 3.555 0.889 -0.864 1.00 0.00 H new ATOM 0 HA LYS A 14 5.930 2.297 -1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.586 3.101 -0.753 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.210 2.780 0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.668 4.645 -1.035 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.295 5.204 -0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.489 4.636 2.005 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.860 4.059 1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.449 6.245 1.830 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.104 6.403 0.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.132 8.187 1.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.912 7.244 0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.245 7.091 2.323 1.00 0.00 H new ATOM 249 N HIS A 15 6.247 0.726 1.284 1.00 0.00 N ATOM 250 CA HIS A 15 7.253 0.212 2.258 1.00 0.00 C ATOM 251 C HIS A 15 8.352 -0.717 1.643 1.00 0.00 C ATOM 252 O HIS A 15 9.522 -0.582 2.009 1.00 0.00 O ATOM 253 CB HIS A 15 6.488 -0.440 3.443 1.00 0.00 C ATOM 254 CG HIS A 15 7.376 -0.887 4.603 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.766 -0.069 5.659 1.00 0.00 N ATOM 256 CD2 HIS A 15 7.913 -2.178 4.743 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.522 -0.979 6.360 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.670 -2.259 5.894 1.00 0.00 N ATOM 0 H HIS A 15 5.293 0.433 1.496 1.00 0.00 H new ATOM 0 HA HIS A 15 7.840 1.057 2.616 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.752 0.271 3.819 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.936 -1.303 3.071 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.756 -2.991 4.049 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.001 -0.684 7.282 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.190 -3.045 6.285 1.00 0.00 H new