USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 hydrogens (5 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.21) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.436 (180deg=-0.436) USER MOD Single : A 29 ASN : amide:sc= 0.0061 K(o=0.0061,f=-1.7!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 24 3.458 -2.799 -2.680 1.00 0.00 C HETATM 2 O ACE A 24 3.611 -2.784 -1.476 1.00 0.00 O HETATM 3 CH3 ACE A 24 2.234 -3.475 -3.290 1.00 0.00 C HETATM 0 H1 ACE A 24 1.660 -2.743 -3.858 1.00 0.00 H new HETATM 0 H2 ACE A 24 2.555 -4.279 -3.953 1.00 0.00 H new HETATM 0 H3 ACE A 24 1.612 -3.887 -2.495 1.00 0.00 H new ATOM 7 N ARG A 25 4.315 -2.247 -3.501 1.00 0.00 N ATOM 8 CA ARG A 25 5.542 -1.565 -2.970 1.00 0.00 C ATOM 9 C ARG A 25 5.540 -0.073 -3.336 1.00 0.00 C ATOM 10 O ARG A 25 6.422 0.420 -4.007 1.00 0.00 O ATOM 11 CB ARG A 25 6.799 -2.267 -3.554 1.00 0.00 C ATOM 12 CG ARG A 25 6.698 -2.393 -5.093 1.00 0.00 C ATOM 13 CD ARG A 25 8.074 -2.791 -5.632 1.00 0.00 C ATOM 14 NE ARG A 25 7.918 -3.057 -7.103 1.00 0.00 N ATOM 15 CZ ARG A 25 8.279 -4.176 -7.677 1.00 0.00 C ATOM 16 NH1 ARG A 25 8.816 -5.141 -6.988 1.00 0.00 N ATOM 17 NH2 ARG A 25 8.084 -4.288 -8.956 1.00 0.00 N ATOM 0 H ARG A 25 4.221 -2.237 -4.517 1.00 0.00 H new ATOM 0 HA ARG A 25 5.553 -1.638 -1.883 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.692 -1.701 -3.290 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.906 -3.257 -3.111 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.953 -3.140 -5.365 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.377 -1.448 -5.531 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.799 -1.995 -5.460 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.446 -3.678 -5.119 1.00 0.00 H new ATOM 0 HE ARG A 25 7.509 -2.326 -7.685 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.961 -5.031 -5.984 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.092 -6.007 -7.452 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.663 -3.519 -9.477 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.352 -5.145 -9.440 1.00 0.00 H new ATOM 31 N HIS A 26 4.519 0.594 -2.876 1.00 0.00 N ATOM 32 CA HIS A 26 4.334 2.064 -3.120 1.00 0.00 C ATOM 33 C HIS A 26 5.616 2.921 -3.208 1.00 0.00 C ATOM 34 O HIS A 26 5.755 3.729 -4.104 1.00 0.00 O ATOM 35 CB HIS A 26 3.439 2.637 -2.001 1.00 0.00 C ATOM 36 CG HIS A 26 2.120 1.864 -1.966 1.00 0.00 C ATOM 37 ND1 HIS A 26 1.303 1.849 -2.976 1.00 0.00 N ATOM 38 CD2 HIS A 26 1.617 1.105 -0.938 1.00 0.00 C ATOM 39 CE1 HIS A 26 0.343 1.086 -2.523 1.00 0.00 C ATOM 40 NE2 HIS A 26 0.469 0.606 -1.311 1.00 0.00 N ATOM 0 H HIS A 26 3.776 0.170 -2.321 1.00 0.00 H new ATOM 0 HA HIS A 26 3.888 2.127 -4.113 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.945 2.560 -1.039 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.249 3.696 -2.177 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.092 0.947 0.019 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.523 0.860 -3.127 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.166 -0.001 -0.792 1.00 0.00 H new ATOM 48 N TYR A 27 6.505 2.726 -2.270 1.00 0.00 N ATOM 49 CA TYR A 27 7.789 3.491 -2.224 1.00 0.00 C ATOM 50 C TYR A 27 8.980 2.528 -2.242 1.00 0.00 C ATOM 51 O TYR A 27 8.848 1.366 -2.567 1.00 0.00 O ATOM 52 CB TYR A 27 7.782 4.355 -0.926 1.00 0.00 C ATOM 53 CG TYR A 27 7.910 5.843 -1.265 1.00 0.00 C ATOM 54 CD1 TYR A 27 6.989 6.452 -2.094 1.00 0.00 C ATOM 55 CD2 TYR A 27 8.941 6.598 -0.744 1.00 0.00 C ATOM 56 CE1 TYR A 27 7.096 7.792 -2.395 1.00 0.00 C ATOM 57 CE2 TYR A 27 9.045 7.937 -1.047 1.00 0.00 C ATOM 58 CZ TYR A 27 8.126 8.545 -1.872 1.00 0.00 C ATOM 59 OH TYR A 27 8.244 9.889 -2.157 1.00 0.00 O ATOM 0 H TYR A 27 6.392 2.051 -1.514 1.00 0.00 H new ATOM 0 HA TYR A 27 7.884 4.138 -3.096 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.859 4.181 -0.373 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.604 4.053 -0.278 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.178 5.873 -2.510 1.00 0.00 H new ATOM 0 HD2 TYR A 27 9.670 6.136 -0.095 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.369 8.256 -3.045 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.857 8.517 -0.633 1.00 0.00 H new ATOM 0 HH TYR A 27 9.030 10.253 -1.699 1.00 0.00 H new ATOM 69 N LYS A 28 10.113 3.062 -1.872 1.00 0.00 N ATOM 70 CA LYS A 28 11.373 2.258 -1.835 1.00 0.00 C ATOM 71 C LYS A 28 11.487 1.588 -0.455 1.00 0.00 C ATOM 72 O LYS A 28 11.312 0.387 -0.376 1.00 0.00 O ATOM 73 CB LYS A 28 12.581 3.201 -2.082 1.00 0.00 C ATOM 74 CG LYS A 28 13.903 2.390 -2.085 1.00 0.00 C ATOM 75 CD LYS A 28 15.093 3.350 -1.899 1.00 0.00 C ATOM 76 CE LYS A 28 16.414 2.563 -1.881 1.00 0.00 C ATOM 77 NZ LYS A 28 16.235 1.367 -1.001 1.00 0.00 N ATOM 0 H LYS A 28 10.222 4.036 -1.589 1.00 0.00 H new ATOM 0 HA LYS A 28 11.363 1.489 -2.608 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.460 3.717 -3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.618 3.967 -1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.890 1.650 -1.285 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.005 1.844 -3.023 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.109 4.082 -2.707 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.979 3.905 -0.968 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.686 2.255 -2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.225 3.190 -1.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.119 0.820 -0.975 1.00 0.00 H new ATOM 89 N ASN A 29 11.776 2.351 0.579 1.00 0.00 N ATOM 90 CA ASN A 29 11.905 1.791 1.980 1.00 0.00 C ATOM 91 C ASN A 29 11.183 0.474 2.228 1.00 0.00 C ATOM 92 O ASN A 29 11.776 -0.478 2.701 1.00 0.00 O ATOM 93 CB ASN A 29 11.386 2.823 3.015 1.00 0.00 C ATOM 94 CG ASN A 29 12.464 3.883 3.226 1.00 0.00 C ATOM 95 OD1 ASN A 29 12.823 4.587 2.309 1.00 0.00 O ATOM 96 ND2 ASN A 29 13.016 4.044 4.390 1.00 0.00 N ATOM 0 H ASN A 29 11.932 3.357 0.515 1.00 0.00 H new ATOM 0 HA ASN A 29 12.970 1.588 2.093 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.465 3.285 2.660 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.151 2.329 3.958 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.738 4.753 4.518 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.728 3.461 5.176 1.00 0.00 H new ATOM 103 N LEU A 30 9.919 0.516 1.894 1.00 0.00 N ATOM 104 CA LEU A 30 8.980 -0.644 2.033 1.00 0.00 C ATOM 105 C LEU A 30 9.663 -1.995 1.861 1.00 0.00 C ATOM 106 O LEU A 30 9.452 -2.912 2.627 1.00 0.00 O ATOM 107 CB LEU A 30 7.848 -0.552 0.981 1.00 0.00 C ATOM 108 CG LEU A 30 6.752 0.471 1.367 1.00 0.00 C ATOM 109 CD1 LEU A 30 7.288 1.916 1.403 1.00 0.00 C ATOM 110 CD2 LEU A 30 5.603 0.356 0.347 1.00 0.00 C ATOM 0 H LEU A 30 9.476 1.351 1.510 1.00 0.00 H new ATOM 0 HA LEU A 30 8.586 -0.583 3.048 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.275 -0.274 0.018 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.393 -1.535 0.856 1.00 0.00 H new ATOM 0 HG LEU A 30 6.401 0.242 2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.482 2.596 1.678 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.091 1.988 2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.671 2.187 0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.819 1.069 0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.981 0.572 -0.652 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.196 -0.655 0.370 1.00 0.00 H new ATOM 122 N ILE A 31 10.473 -2.055 0.842 1.00 0.00 N ATOM 123 CA ILE A 31 11.201 -3.326 0.552 1.00 0.00 C ATOM 124 C ILE A 31 12.615 -3.236 1.070 1.00 0.00 C ATOM 125 O ILE A 31 13.097 -4.123 1.751 1.00 0.00 O ATOM 126 CB ILE A 31 11.193 -3.577 -0.988 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.734 -3.619 -1.537 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.923 -4.907 -1.324 1.00 0.00 C ATOM 129 CD1 ILE A 31 8.900 -4.772 -0.916 1.00 0.00 C ATOM 0 H ILE A 31 10.663 -1.286 0.200 1.00 0.00 H new ATOM 0 HA ILE A 31 10.707 -4.159 1.051 1.00 0.00 H new ATOM 0 HB ILE A 31 11.720 -2.752 -1.467 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.244 -2.668 -1.330 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.760 -3.736 -2.620 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.909 -5.068 -2.402 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.955 -4.853 -0.979 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.418 -5.735 -0.827 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.892 -4.757 -1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.373 -5.727 -1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.849 -4.642 0.165 1.00 0.00 H new ATOM 141 N GLU A 32 13.225 -2.142 0.726 1.00 0.00 N ATOM 142 CA GLU A 32 14.638 -1.851 1.131 1.00 0.00 C ATOM 143 C GLU A 32 14.880 -2.188 2.612 1.00 0.00 C ATOM 144 O GLU A 32 15.999 -2.462 3.001 1.00 0.00 O ATOM 145 CB GLU A 32 14.923 -0.359 0.846 1.00 0.00 C ATOM 146 CG GLU A 32 16.459 -0.072 0.916 1.00 0.00 C ATOM 147 CD GLU A 32 16.784 1.255 0.187 1.00 0.00 C ATOM 148 OE1 GLU A 32 17.500 2.087 0.712 1.00 0.00 O ATOM 0 H GLU A 32 12.794 -1.409 0.162 1.00 0.00 H new ATOM 0 HA GLU A 32 15.320 -2.477 0.555 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.542 -0.092 -0.139 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.397 0.263 1.571 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.779 -0.013 1.956 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.012 -0.893 0.459 1.00 0.00 H new ATOM 155 N ARG A 33 13.814 -2.129 3.370 1.00 0.00 N ATOM 156 CA ARG A 33 13.866 -2.434 4.829 1.00 0.00 C ATOM 157 C ARG A 33 13.353 -3.853 5.177 1.00 0.00 C ATOM 158 O ARG A 33 13.724 -4.378 6.208 1.00 0.00 O ATOM 159 CB ARG A 33 13.040 -1.337 5.577 1.00 0.00 C ATOM 160 CG ARG A 33 13.188 -1.558 7.106 1.00 0.00 C ATOM 161 CD ARG A 33 12.564 -0.409 7.923 1.00 0.00 C ATOM 162 NE ARG A 33 12.711 -0.822 9.359 1.00 0.00 N ATOM 163 CZ ARG A 33 13.354 -0.146 10.280 1.00 0.00 C ATOM 164 NH1 ARG A 33 13.924 1.000 10.029 1.00 0.00 N ATOM 165 NH2 ARG A 33 13.396 -0.660 11.473 1.00 0.00 N ATOM 0 H ARG A 33 12.887 -1.875 3.027 1.00 0.00 H new ATOM 0 HA ARG A 33 14.908 -2.422 5.149 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.396 -0.344 5.303 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.991 -1.391 5.287 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.712 -2.499 7.383 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.245 -1.649 7.358 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.075 0.534 7.730 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.516 -0.263 7.661 1.00 0.00 H new ATOM 0 HE ARG A 33 12.275 -1.700 9.641 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.878 1.398 9.091 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.416 1.498 10.771 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.940 -1.553 11.660 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.885 -0.170 12.222 1.00 0.00 H new ATOM 179 N GLN A 34 12.538 -4.455 4.351 1.00 0.00 N ATOM 180 CA GLN A 34 12.039 -5.838 4.700 1.00 0.00 C ATOM 181 C GLN A 34 13.174 -6.819 4.419 1.00 0.00 C ATOM 182 O GLN A 34 13.494 -7.666 5.227 1.00 0.00 O ATOM 183 CB GLN A 34 10.806 -6.278 3.832 1.00 0.00 C ATOM 184 CG GLN A 34 9.491 -5.505 4.178 1.00 0.00 C ATOM 185 CD GLN A 34 8.384 -6.474 4.657 1.00 0.00 C ATOM 186 OE1 GLN A 34 7.986 -7.375 3.947 1.00 0.00 O ATOM 187 NE2 GLN A 34 7.850 -6.344 5.837 1.00 0.00 N ATOM 0 H GLN A 34 12.198 -4.070 3.470 1.00 0.00 H new ATOM 0 HA GLN A 34 11.727 -5.830 5.744 1.00 0.00 H new ATOM 0 HB2 GLN A 34 11.041 -6.126 2.778 1.00 0.00 H new ATOM 0 HB3 GLN A 34 10.637 -7.346 3.970 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.693 -4.767 4.954 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.145 -4.958 3.301 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.162 -5.598 6.458 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.120 -6.989 6.140 1.00 0.00 H new ATOM 196 N ARG A 35 13.776 -6.682 3.270 1.00 0.00 N ATOM 197 CA ARG A 35 14.895 -7.608 2.928 1.00 0.00 C ATOM 198 C ARG A 35 16.210 -6.869 3.187 1.00 0.00 C ATOM 199 O ARG A 35 17.007 -6.606 2.308 1.00 0.00 O ATOM 200 CB ARG A 35 14.772 -8.018 1.456 1.00 0.00 C ATOM 201 CG ARG A 35 13.374 -8.680 1.217 1.00 0.00 C ATOM 202 CD ARG A 35 13.364 -9.584 -0.046 1.00 0.00 C ATOM 203 NE ARG A 35 13.753 -8.777 -1.258 1.00 0.00 N ATOM 204 CZ ARG A 35 14.837 -8.993 -1.960 1.00 0.00 C ATOM 205 NH1 ARG A 35 15.667 -9.940 -1.633 1.00 0.00 N ATOM 206 NH2 ARG A 35 15.053 -8.226 -2.988 1.00 0.00 N ATOM 0 H ARG A 35 13.548 -5.983 2.563 1.00 0.00 H new ATOM 0 HA ARG A 35 14.864 -8.512 3.536 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.889 -7.146 0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.567 -8.716 1.194 1.00 0.00 H new ATOM 0 HG2 ARG A 35 13.101 -9.274 2.089 1.00 0.00 H new ATOM 0 HG3 ARG A 35 12.618 -7.902 1.111 1.00 0.00 H new ATOM 0 HD2 ARG A 35 14.057 -10.415 0.086 1.00 0.00 H new ATOM 0 HD3 ARG A 35 12.373 -10.014 -0.188 1.00 0.00 H new ATOM 0 HE ARG A 35 13.136 -8.018 -1.548 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.477 -10.526 -0.820 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.507 -10.096 -2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 35 14.389 -7.488 -3.222 1.00 0.00 H new ATOM 0 HH22 ARG A 35 15.886 -8.363 -3.560 1.00 0.00 H new ATOM 220 N TYR A 36 16.350 -6.568 4.444 1.00 0.00 N ATOM 221 CA TYR A 36 17.554 -5.845 4.961 1.00 0.00 C ATOM 222 C TYR A 36 18.150 -6.723 6.071 1.00 0.00 C ATOM 223 O TYR A 36 17.548 -7.683 6.504 1.00 0.00 O ATOM 224 CB TYR A 36 17.124 -4.478 5.537 1.00 0.00 C ATOM 225 CG TYR A 36 18.375 -3.636 5.834 1.00 0.00 C ATOM 226 CD1 TYR A 36 19.031 -3.005 4.799 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.873 -3.507 7.117 1.00 0.00 C ATOM 228 CE1 TYR A 36 20.164 -2.258 5.034 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.010 -2.757 7.350 1.00 0.00 C ATOM 230 CZ TYR A 36 20.663 -2.129 6.312 1.00 0.00 C ATOM 231 OH TYR A 36 21.798 -1.390 6.571 1.00 0.00 O ATOM 0 H TYR A 36 15.662 -6.798 5.161 1.00 0.00 H new ATOM 0 HA TYR A 36 18.285 -5.666 4.172 1.00 0.00 H new ATOM 0 HB2 TYR A 36 16.481 -3.957 4.827 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.543 -4.621 6.448 1.00 0.00 H new ATOM 0 HD1 TYR A 36 18.652 -3.097 3.792 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.372 -3.994 7.940 1.00 0.00 H new ATOM 0 HE1 TYR A 36 20.665 -1.770 4.211 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.391 -2.662 8.356 1.00 0.00 H new ATOM 0 HH TYR A 36 21.993 -1.416 7.531 1.00 0.00 H new HETATM 241 N NH2 A 37 19.315 -6.450 6.577 1.00 0.00 N TER 244 NH2 A 37