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= -0.239 X(o=-0.24,f=0) 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=-0.0048) 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 -14.559 0.951 -1.408 1.00 0.00 N ATOM 22 CA GLU A 2 -13.474 1.359 -2.341 1.00 0.00 C ATOM 23 C GLU A 2 -12.239 2.100 -1.745 1.00 0.00 C ATOM 24 O GLU A 2 -11.112 1.845 -2.180 1.00 0.00 O ATOM 25 CB GLU A 2 -14.128 2.201 -3.478 1.00 0.00 C ATOM 26 CG GLU A 2 -15.031 1.420 -4.464 1.00 0.00 C ATOM 27 CD GLU A 2 -15.605 2.311 -5.569 1.00 0.00 C ATOM 28 OE1 GLU A 2 -16.696 2.873 -5.488 1.00 0.00 O ATOM 29 OE2 GLU A 2 -14.764 2.405 -6.649 1.00 0.00 O ATOM 0 HA GLU A 2 -13.027 0.429 -2.692 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.722 2.993 -3.022 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.335 2.685 -4.048 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.455 0.612 -4.916 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -15.850 0.958 -3.913 1.00 0.00 H new ATOM 37 N VAL A 3 -12.453 3.001 -0.768 1.00 0.00 N ATOM 38 CA VAL A 3 -11.371 3.750 -0.073 1.00 0.00 C ATOM 39 C VAL A 3 -10.535 2.785 0.825 1.00 0.00 C ATOM 40 O VAL A 3 -9.319 2.705 0.645 1.00 0.00 O ATOM 41 CB VAL A 3 -11.961 4.988 0.692 1.00 0.00 C ATOM 42 CG1 VAL A 3 -10.873 5.825 1.398 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.788 5.950 -0.194 1.00 0.00 C ATOM 0 H VAL A 3 -13.386 3.237 -0.431 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.674 4.159 -0.804 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.626 4.531 1.425 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.337 6.667 1.911 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.349 5.203 2.124 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.163 6.197 0.659 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.158 6.776 0.413 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.158 6.340 -0.993 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.631 5.412 -0.627 1.00 0.00 H new ATOM 53 N SER A 4 -11.191 2.049 1.746 1.00 0.00 N ATOM 54 CA SER A 4 -10.516 1.057 2.636 1.00 0.00 C ATOM 55 C SER A 4 -9.655 -0.028 1.905 1.00 0.00 C ATOM 56 O SER A 4 -8.497 -0.232 2.280 1.00 0.00 O ATOM 57 CB SER A 4 -11.546 0.428 3.606 1.00 0.00 C ATOM 58 OG SER A 4 -12.519 -0.367 2.936 1.00 0.00 O ATOM 0 H SER A 4 -12.197 2.118 1.900 1.00 0.00 H new ATOM 0 HA SER A 4 -9.778 1.623 3.204 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.021 -0.187 4.337 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.049 1.221 4.159 1.00 0.00 H new ATOM 0 HG SER A 4 -13.143 -0.742 3.592 1.00 0.00 H new ATOM 64 N GLU A 5 -10.211 -0.668 0.851 1.00 0.00 N ATOM 65 CA GLU A 5 -9.488 -1.692 0.036 1.00 0.00 C ATOM 66 C GLU A 5 -8.211 -1.173 -0.697 1.00 0.00 C ATOM 67 O GLU A 5 -7.169 -1.830 -0.620 1.00 0.00 O ATOM 68 CB GLU A 5 -10.465 -2.457 -0.908 1.00 0.00 C ATOM 69 CG GLU A 5 -11.165 -1.658 -2.027 1.00 0.00 C ATOM 70 CD GLU A 5 -12.319 -2.425 -2.680 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.480 -2.379 -2.273 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.906 -3.163 -3.759 1.00 0.00 O ATOM 0 H GLU A 5 -11.166 -0.497 0.537 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.091 -2.408 0.756 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.910 -3.270 -1.376 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.238 -2.913 -0.290 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.545 -0.723 -1.615 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.433 -1.395 -2.791 1.00 0.00 H new ATOM 80 N ARG A 6 -8.286 -0.005 -1.372 1.00 0.00 N ATOM 81 CA ARG A 6 -7.122 0.611 -2.069 1.00 0.00 C ATOM 82 C ARG A 6 -6.005 1.133 -1.110 1.00 0.00 C ATOM 83 O ARG A 6 -4.830 0.937 -1.431 1.00 0.00 O ATOM 84 CB ARG A 6 -7.632 1.711 -3.046 1.00 0.00 C ATOM 85 CG ARG A 6 -6.593 2.136 -4.112 1.00 0.00 C ATOM 86 CD ARG A 6 -6.992 3.390 -4.925 1.00 0.00 C ATOM 87 NE ARG A 6 -5.960 3.760 -5.928 1.00 0.00 N ATOM 88 CZ ARG A 6 -4.857 4.498 -5.677 1.00 0.00 C ATOM 89 NH1 ARG A 6 -4.549 4.994 -4.479 1.00 0.00 N ATOM 90 NH2 ARG A 6 -4.030 4.740 -6.677 1.00 0.00 N ATOM 0 H ARG A 6 -9.146 0.538 -1.452 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.628 -0.176 -2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.527 1.348 -3.550 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.925 2.588 -2.469 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.640 2.326 -3.618 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.436 1.306 -4.801 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.939 3.206 -5.432 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.151 4.227 -4.245 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.096 3.430 -6.884 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.164 4.823 -3.683 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.699 5.544 -4.358 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.233 4.373 -7.607 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.188 5.294 -6.520 1.00 0.00 H new ATOM 103 N VAL A 7 -6.335 1.776 0.038 1.00 0.00 N ATOM 104 CA VAL A 7 -5.332 2.262 1.041 1.00 0.00 C ATOM 105 C VAL A 7 -4.413 1.087 1.543 1.00 0.00 C ATOM 106 O VAL A 7 -3.191 1.257 1.578 1.00 0.00 O ATOM 107 CB VAL A 7 -6.073 3.062 2.174 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.190 3.404 3.397 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.675 4.399 1.668 1.00 0.00 C ATOM 0 H VAL A 7 -7.300 1.976 0.302 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.638 2.963 0.578 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.859 2.372 2.482 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.780 3.955 4.129 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.821 2.483 3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.346 4.015 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.174 4.908 2.492 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.878 5.033 1.279 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.397 4.197 0.876 1.00 0.00 H new ATOM 119 N HIS A 8 -5.000 -0.085 1.891 1.00 0.00 N ATOM 120 CA HIS A 8 -4.269 -1.297 2.328 1.00 0.00 C ATOM 121 C HIS A 8 -3.223 -1.800 1.284 1.00 0.00 C ATOM 122 O HIS A 8 -2.053 -1.980 1.633 1.00 0.00 O ATOM 123 CB HIS A 8 -5.319 -2.407 2.620 1.00 0.00 C ATOM 124 CG HIS A 8 -4.824 -3.405 3.658 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.508 -3.755 4.820 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.628 -4.126 3.546 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.624 -4.685 5.315 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.474 -4.972 4.627 1.00 0.00 N ATOM 0 H HIS A 8 -6.012 -0.215 1.875 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.696 -1.047 3.221 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.243 -1.948 2.971 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.556 -2.934 1.695 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.926 -4.033 2.730 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.836 -5.189 6.246 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.721 -5.623 4.849 1.00 0.00 H new ATOM 136 N VAL A 9 -3.657 -1.998 0.017 1.00 0.00 N ATOM 137 CA VAL A 9 -2.778 -2.476 -1.083 1.00 0.00 C ATOM 138 C VAL A 9 -1.654 -1.459 -1.491 1.00 0.00 C ATOM 139 O VAL A 9 -0.554 -1.903 -1.830 1.00 0.00 O ATOM 140 CB VAL A 9 -3.609 -3.046 -2.288 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.683 -4.089 -1.894 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.247 -2.014 -3.239 1.00 0.00 C ATOM 0 H VAL A 9 -4.621 -1.833 -0.273 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.216 -3.320 -0.683 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.813 -3.540 -2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.207 -4.427 -2.788 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.204 -4.940 -1.411 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.396 -3.635 -1.206 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.792 -2.534 -4.027 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.935 -1.380 -2.679 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.466 -1.398 -3.684 1.00 0.00 H new ATOM 152 N TYR A 10 -1.909 -0.127 -1.451 1.00 0.00 N ATOM 153 CA TYR A 10 -0.895 0.918 -1.769 1.00 0.00 C ATOM 154 C TYR A 10 0.260 0.967 -0.712 1.00 0.00 C ATOM 155 O TYR A 10 1.419 1.051 -1.119 1.00 0.00 O ATOM 156 CB TYR A 10 -1.616 2.291 -1.946 1.00 0.00 C ATOM 157 CG TYR A 10 -0.773 3.360 -2.668 1.00 0.00 C ATOM 158 CD1 TYR A 10 0.088 4.195 -1.944 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.846 3.494 -4.059 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.870 5.141 -2.604 1.00 0.00 C ATOM 161 CE2 TYR A 10 -0.068 4.445 -4.716 1.00 0.00 C ATOM 162 CZ TYR A 10 0.790 5.267 -3.989 1.00 0.00 C ATOM 163 OH TYR A 10 1.561 6.199 -4.638 1.00 0.00 O ATOM 0 H TYR A 10 -2.820 0.255 -1.198 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.404 0.664 -2.708 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.539 2.134 -2.504 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.898 2.670 -0.964 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.146 4.105 -0.869 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.509 2.857 -4.626 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.538 5.776 -2.042 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.130 4.545 -5.790 1.00 0.00 H new ATOM 0 HH TYR A 10 1.385 6.155 -5.601 1.00 0.00 H new ATOM 173 N HIS A 11 -0.044 0.922 0.608 1.00 0.00 N ATOM 174 CA HIS A 11 0.983 0.908 1.693 1.00 0.00 C ATOM 175 C HIS A 11 1.931 -0.337 1.678 1.00 0.00 C ATOM 176 O HIS A 11 3.095 -0.193 2.064 1.00 0.00 O ATOM 177 CB HIS A 11 0.296 1.090 3.073 1.00 0.00 C ATOM 178 CG HIS A 11 0.048 2.554 3.445 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.719 3.215 4.472 1.00 0.00 N ATOM 180 CD2 HIS A 11 -0.894 3.408 2.842 1.00 0.00 C ATOM 181 CE1 HIS A 11 0.097 4.437 4.386 1.00 0.00 C ATOM 182 NE2 HIS A 11 -0.874 4.650 3.446 1.00 0.00 N ATOM 0 H HIS A 11 -1.003 0.894 0.956 1.00 0.00 H new ATOM 0 HA HIS A 11 1.645 1.752 1.500 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.656 0.559 3.069 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.916 0.628 3.842 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.541 3.131 2.023 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.375 5.232 5.062 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.425 5.485 3.248 1.00 0.00 H new ATOM 190 N ILE A 12 1.458 -1.533 1.246 1.00 0.00 N ATOM 191 CA ILE A 12 2.294 -2.772 1.137 1.00 0.00 C ATOM 192 C ILE A 12 3.424 -2.536 0.066 1.00 0.00 C ATOM 193 O ILE A 12 4.596 -2.751 0.386 1.00 0.00 O ATOM 194 CB ILE A 12 1.396 -4.045 0.893 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.421 -4.332 2.079 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.233 -5.321 0.608 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.701 -5.345 1.788 1.00 0.00 C ATOM 0 H ILE A 12 0.488 -1.673 0.962 1.00 0.00 H new ATOM 0 HA ILE A 12 2.801 -2.981 2.079 1.00 0.00 H new ATOM 0 HB ILE A 12 0.808 -3.804 0.007 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.004 -4.696 2.925 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.035 -3.391 2.387 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.564 -6.167 0.448 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.841 -5.166 -0.283 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.882 -5.528 1.459 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.318 -5.470 2.678 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.317 -4.979 0.967 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.263 -6.304 1.513 1.00 0.00 H new ATOM 209 N LEU A 13 3.080 -2.087 -1.166 1.00 0.00 N ATOM 210 CA LEU A 13 4.072 -1.780 -2.235 1.00 0.00 C ATOM 211 C LEU A 13 4.972 -0.542 -1.897 1.00 0.00 C ATOM 212 O LEU A 13 6.176 -0.624 -2.151 1.00 0.00 O ATOM 213 CB LEU A 13 3.369 -1.609 -3.623 1.00 0.00 C ATOM 214 CG LEU A 13 2.933 -2.880 -4.409 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.116 -3.790 -4.798 1.00 0.00 C ATOM 216 CD2 LEU A 13 1.806 -3.693 -3.744 1.00 0.00 C ATOM 0 H LEU A 13 2.113 -1.927 -1.449 1.00 0.00 H new ATOM 0 HA LEU A 13 4.741 -2.638 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.481 -0.996 -3.469 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.041 -1.040 -4.265 1.00 0.00 H new ATOM 0 HG LEU A 13 2.509 -2.475 -5.328 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.744 -4.657 -5.343 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.810 -3.235 -5.429 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.632 -4.122 -3.897 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.569 -4.559 -4.362 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.132 -4.028 -2.759 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.919 -3.068 -3.640 1.00 0.00 H new ATOM 228 N LYS A 14 4.430 0.561 -1.313 1.00 0.00 N ATOM 229 CA LYS A 14 5.220 1.767 -0.915 1.00 0.00 C ATOM 230 C LYS A 14 6.392 1.468 0.070 1.00 0.00 C ATOM 231 O LYS A 14 7.515 1.913 -0.175 1.00 0.00 O ATOM 232 CB LYS A 14 4.228 2.850 -0.390 1.00 0.00 C ATOM 233 CG LYS A 14 4.740 4.311 -0.334 1.00 0.00 C ATOM 234 CD LYS A 14 5.605 4.681 0.895 1.00 0.00 C ATOM 235 CE LYS A 14 5.995 6.170 0.989 1.00 0.00 C ATOM 236 NZ LYS A 14 6.967 6.586 -0.041 1.00 0.00 N ATOM 0 H LYS A 14 3.435 0.643 -1.104 1.00 0.00 H new ATOM 0 HA LYS A 14 5.738 2.148 -1.795 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.339 2.828 -1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.915 2.563 0.614 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.322 4.506 -1.235 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.878 4.978 -0.361 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.063 4.405 1.799 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.516 4.082 0.874 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.096 6.780 0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.415 6.367 1.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.187 7.596 0.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.839 6.028 0.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.561 6.428 -0.985 1.00 0.00 H new ATOM 249 N HIS A 15 6.123 0.713 1.154 1.00 0.00 N ATOM 250 CA HIS A 15 7.148 0.301 2.159 1.00 0.00 C ATOM 251 C HIS A 15 8.311 -0.582 1.591 1.00 0.00 C ATOM 252 O HIS A 15 9.457 -0.407 2.014 1.00 0.00 O ATOM 253 CB HIS A 15 6.411 -0.367 3.355 1.00 0.00 C ATOM 254 CG HIS A 15 7.307 -0.751 4.534 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.557 0.065 5.632 1.00 0.00 N ATOM 256 CD2 HIS A 15 7.975 -1.983 4.663 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.376 -0.781 6.342 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.685 -2.020 5.846 1.00 0.00 N ATOM 0 H HIS A 15 5.188 0.366 1.366 1.00 0.00 H new ATOM 0 HA HIS A 15 7.670 1.198 2.492 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.638 0.314 3.712 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.905 -1.263 2.996 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.937 -2.784 3.940 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.777 -0.467 7.294 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.271 -2.757 6.238 1.00 0.00 H new