USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, 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 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= -2.04 K(o=-2,f=-0.46) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.853 (180deg=-0.853) USER MOD Single : A 29 ASN : amide:sc= -0.0164 K(o=-0.016,f=-0.53) 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 ----------------------------------------------------------------- ATOM 7 N ALA A 24 3.245 0.254 -1.486 1.00 0.00 N ATOM 8 CA ALA A 24 3.820 1.593 -1.131 1.00 0.00 C ATOM 9 C ALA A 24 5.260 1.747 -1.658 1.00 0.00 C ATOM 10 O ALA A 24 6.191 2.015 -0.923 1.00 0.00 O ATOM 11 CB ALA A 24 3.786 1.733 0.401 1.00 0.00 C ATOM 0 HA ALA A 24 3.227 2.379 -1.598 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.199 2.700 0.687 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.756 1.661 0.750 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.379 0.937 0.852 1.00 0.00 H new ATOM 17 N ARG A 25 5.393 1.566 -2.945 1.00 0.00 N ATOM 18 CA ARG A 25 6.721 1.684 -3.629 1.00 0.00 C ATOM 19 C ARG A 25 7.597 2.836 -3.094 1.00 0.00 C ATOM 20 O ARG A 25 8.762 2.665 -2.786 1.00 0.00 O ATOM 21 CB ARG A 25 6.480 1.866 -5.159 1.00 0.00 C ATOM 22 CG ARG A 25 5.529 3.064 -5.486 1.00 0.00 C ATOM 23 CD ARG A 25 5.328 3.168 -7.013 1.00 0.00 C ATOM 24 NE ARG A 25 6.675 3.436 -7.637 1.00 0.00 N ATOM 25 CZ ARG A 25 6.953 4.483 -8.381 1.00 0.00 C ATOM 26 NH1 ARG A 25 6.053 5.392 -8.632 1.00 0.00 N ATOM 27 NH2 ARG A 25 8.156 4.595 -8.863 1.00 0.00 N ATOM 0 H ARG A 25 4.619 1.336 -3.568 1.00 0.00 H new ATOM 0 HA ARG A 25 7.273 0.768 -3.421 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.437 2.022 -5.657 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.055 0.949 -5.567 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.568 2.923 -4.992 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.952 3.992 -5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.901 2.245 -7.406 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.629 3.970 -7.253 1.00 0.00 H new ATOM 0 HE ARG A 25 7.420 2.759 -7.470 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.113 5.298 -8.248 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.289 6.197 -9.212 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.855 3.881 -8.660 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.400 5.397 -9.444 1.00 0.00 H new ATOM 41 N HIS A 26 6.992 3.987 -2.991 1.00 0.00 N ATOM 42 CA HIS A 26 7.715 5.205 -2.494 1.00 0.00 C ATOM 43 C HIS A 26 8.270 5.119 -1.076 1.00 0.00 C ATOM 44 O HIS A 26 9.020 5.973 -0.645 1.00 0.00 O ATOM 45 CB HIS A 26 6.748 6.408 -2.620 1.00 0.00 C ATOM 46 CG HIS A 26 5.368 6.125 -1.999 1.00 0.00 C ATOM 47 ND1 HIS A 26 4.354 6.894 -2.265 1.00 0.00 N ATOM 48 CD2 HIS A 26 4.974 5.122 -1.140 1.00 0.00 C ATOM 49 CE1 HIS A 26 3.404 6.332 -1.567 1.00 0.00 C ATOM 50 NE2 HIS A 26 3.707 5.267 -0.871 1.00 0.00 N ATOM 0 H HIS A 26 6.013 4.143 -3.232 1.00 0.00 H new ATOM 0 HA HIS A 26 8.605 5.314 -3.114 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.190 7.277 -2.133 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.624 6.661 -3.673 1.00 0.00 H new ATOM 0 HD2 HIS A 26 5.612 4.342 -0.752 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.401 6.733 -1.565 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.108 4.698 -0.273 1.00 0.00 H new ATOM 58 N TYR A 27 7.872 4.084 -0.406 1.00 0.00 N ATOM 59 CA TYR A 27 8.313 3.829 0.989 1.00 0.00 C ATOM 60 C TYR A 27 9.017 2.476 1.042 1.00 0.00 C ATOM 61 O TYR A 27 9.256 1.925 2.097 1.00 0.00 O ATOM 62 CB TYR A 27 7.090 3.827 1.910 1.00 0.00 C ATOM 63 CG TYR A 27 6.681 5.268 2.291 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.586 6.094 2.933 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.423 5.773 2.011 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.248 7.383 3.286 1.00 0.00 C ATOM 67 CE2 TYR A 27 5.086 7.068 2.367 1.00 0.00 C ATOM 68 CZ TYR A 27 5.998 7.880 3.007 1.00 0.00 C ATOM 69 OH TYR A 27 5.671 9.170 3.368 1.00 0.00 O ATOM 0 H TYR A 27 7.237 3.378 -0.779 1.00 0.00 H new ATOM 0 HA TYR A 27 9.002 4.607 1.318 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.258 3.328 1.414 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.311 3.257 2.813 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.574 5.723 3.162 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.697 5.150 1.510 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.973 8.008 3.787 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.100 7.445 2.141 1.00 0.00 H new ATOM 0 HH TYR A 27 4.749 9.362 3.096 1.00 0.00 H new ATOM 79 N LYS A 28 9.336 1.995 -0.126 1.00 0.00 N ATOM 80 CA LYS A 28 10.033 0.685 -0.256 1.00 0.00 C ATOM 81 C LYS A 28 11.468 0.960 0.194 1.00 0.00 C ATOM 82 O LYS A 28 11.983 0.251 1.037 1.00 0.00 O ATOM 83 CB LYS A 28 9.970 0.219 -1.738 1.00 0.00 C ATOM 84 CG LYS A 28 10.511 -1.229 -1.853 1.00 0.00 C ATOM 85 CD LYS A 28 10.646 -1.632 -3.346 1.00 0.00 C ATOM 86 CE LYS A 28 11.422 -2.980 -3.497 1.00 0.00 C ATOM 87 NZ LYS A 28 12.556 -2.949 -2.528 1.00 0.00 N ATOM 0 H LYS A 28 9.140 2.462 -1.011 1.00 0.00 H new ATOM 0 HA LYS A 28 9.584 -0.109 0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.943 0.264 -2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.559 0.888 -2.365 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.480 -1.304 -1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.839 -1.918 -1.342 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.656 -1.727 -3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.167 -0.846 -3.892 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.766 -3.826 -3.294 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.790 -3.100 -4.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.098 -3.834 -2.600 1.00 0.00 H new ATOM 99 N ASN A 29 12.073 1.978 -0.376 1.00 0.00 N ATOM 100 CA ASN A 29 13.492 2.370 -0.026 1.00 0.00 C ATOM 101 C ASN A 29 13.841 2.011 1.430 1.00 0.00 C ATOM 102 O ASN A 29 14.638 1.134 1.698 1.00 0.00 O ATOM 103 CB ASN A 29 13.660 3.910 -0.250 1.00 0.00 C ATOM 104 CG ASN A 29 14.981 4.398 0.379 1.00 0.00 C ATOM 105 OD1 ASN A 29 16.035 3.844 0.155 1.00 0.00 O ATOM 106 ND2 ASN A 29 14.995 5.429 1.177 1.00 0.00 N ATOM 0 H ASN A 29 11.639 2.570 -1.085 1.00 0.00 H new ATOM 0 HA ASN A 29 14.173 1.815 -0.671 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.653 4.133 -1.317 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.819 4.443 0.193 1.00 0.00 H new ATOM 0 HD21 ASN A 29 15.874 5.743 1.589 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.127 5.921 1.389 1.00 0.00 H new ATOM 113 N LEU A 30 13.201 2.735 2.308 1.00 0.00 N ATOM 114 CA LEU A 30 13.359 2.581 3.787 1.00 0.00 C ATOM 115 C LEU A 30 13.693 1.152 4.230 1.00 0.00 C ATOM 116 O LEU A 30 14.604 0.928 5.006 1.00 0.00 O ATOM 117 CB LEU A 30 12.053 3.009 4.503 1.00 0.00 C ATOM 118 CG LEU A 30 11.643 4.483 4.213 1.00 0.00 C ATOM 119 CD1 LEU A 30 10.347 4.778 5.007 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.743 5.468 4.684 1.00 0.00 C ATOM 0 H LEU A 30 12.540 3.466 2.046 1.00 0.00 H new ATOM 0 HA LEU A 30 14.200 3.218 4.061 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.244 2.347 4.194 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.177 2.879 5.578 1.00 0.00 H new ATOM 0 HG LEU A 30 11.498 4.612 3.140 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.034 5.806 4.824 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.560 4.096 4.685 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.533 4.640 6.072 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.432 6.490 4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.899 5.353 5.757 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.673 5.254 4.157 1.00 0.00 H new ATOM 132 N ILE A 31 12.927 0.239 3.695 1.00 0.00 N ATOM 133 CA ILE A 31 13.109 -1.207 4.035 1.00 0.00 C ATOM 134 C ILE A 31 13.976 -1.939 3.017 1.00 0.00 C ATOM 135 O ILE A 31 14.603 -2.937 3.315 1.00 0.00 O ATOM 136 CB ILE A 31 11.710 -1.899 4.104 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.700 -1.002 4.899 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.871 -3.270 4.827 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.313 -1.676 4.964 1.00 0.00 C ATOM 0 H ILE A 31 12.177 0.432 3.032 1.00 0.00 H new ATOM 0 HA ILE A 31 13.617 -1.256 4.998 1.00 0.00 H new ATOM 0 HB ILE A 31 11.324 -2.046 3.095 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.074 -0.829 5.908 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.615 -0.027 4.419 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.903 -3.767 4.884 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.568 -3.896 4.269 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.255 -3.107 5.834 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.625 -1.039 5.520 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.933 -1.826 3.953 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.400 -2.640 5.465 1.00 0.00 H new ATOM 151 N GLU A 32 14.015 -1.420 1.829 1.00 0.00 N ATOM 152 CA GLU A 32 14.838 -2.100 0.778 1.00 0.00 C ATOM 153 C GLU A 32 16.244 -1.565 0.730 1.00 0.00 C ATOM 154 O GLU A 32 17.032 -2.010 -0.077 1.00 0.00 O ATOM 155 CB GLU A 32 14.150 -1.909 -0.565 1.00 0.00 C ATOM 156 CG GLU A 32 14.787 -2.822 -1.684 1.00 0.00 C ATOM 157 CD GLU A 32 13.819 -2.837 -2.874 1.00 0.00 C ATOM 158 OE1 GLU A 32 14.228 -2.764 -4.018 1.00 0.00 O ATOM 0 H GLU A 32 13.528 -0.574 1.535 1.00 0.00 H new ATOM 0 HA GLU A 32 14.915 -3.160 1.020 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.090 -2.141 -0.467 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.221 -0.863 -0.865 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.760 -2.435 -1.986 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.948 -3.832 -1.308 1.00 0.00 H new ATOM 165 N ARG A 33 16.493 -0.636 1.601 1.00 0.00 N ATOM 166 CA ARG A 33 17.836 -0.001 1.703 1.00 0.00 C ATOM 167 C ARG A 33 18.623 -1.020 2.517 1.00 0.00 C ATOM 168 O ARG A 33 19.715 -1.409 2.161 1.00 0.00 O ATOM 169 CB ARG A 33 17.650 1.363 2.418 1.00 0.00 C ATOM 170 CG ARG A 33 18.952 2.183 2.398 1.00 0.00 C ATOM 171 CD ARG A 33 18.620 3.619 2.836 1.00 0.00 C ATOM 172 NE ARG A 33 19.833 4.462 2.566 1.00 0.00 N ATOM 173 CZ ARG A 33 20.351 5.313 3.418 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.822 5.471 4.597 1.00 0.00 N ATOM 175 NH2 ARG A 33 21.401 5.990 3.052 1.00 0.00 N ATOM 0 H ARG A 33 15.806 -0.279 2.265 1.00 0.00 H new ATOM 0 HA ARG A 33 18.347 0.218 0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 33 16.854 1.927 1.931 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.337 1.197 3.449 1.00 0.00 H new ATOM 0 HG2 ARG A 33 19.690 1.742 3.068 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.388 2.181 1.399 1.00 0.00 H new ATOM 0 HD2 ARG A 33 17.759 3.999 2.286 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.361 3.647 3.894 1.00 0.00 H new ATOM 0 HE ARG A 33 20.285 4.366 1.657 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.999 4.931 4.863 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.231 6.135 5.255 1.00 0.00 H new ATOM 0 HH21 ARG A 33 21.799 5.851 2.123 1.00 0.00 H new ATOM 0 HH22 ARG A 33 21.826 6.659 3.694 1.00 0.00 H new ATOM 189 N GLN A 34 18.026 -1.427 3.605 1.00 0.00 N ATOM 190 CA GLN A 34 18.670 -2.439 4.505 1.00 0.00 C ATOM 191 C GLN A 34 19.195 -3.599 3.637 1.00 0.00 C ATOM 192 O GLN A 34 20.300 -4.057 3.827 1.00 0.00 O ATOM 193 CB GLN A 34 17.637 -2.972 5.538 1.00 0.00 C ATOM 194 CG GLN A 34 17.312 -1.903 6.616 1.00 0.00 C ATOM 195 CD GLN A 34 16.381 -2.523 7.664 1.00 0.00 C ATOM 196 OE1 GLN A 34 15.317 -3.017 7.352 1.00 0.00 O ATOM 197 NE2 GLN A 34 16.724 -2.535 8.917 1.00 0.00 N ATOM 0 H GLN A 34 17.111 -1.101 3.915 1.00 0.00 H new ATOM 0 HA GLN A 34 19.494 -1.979 5.051 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.721 -3.262 5.023 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.030 -3.868 6.019 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.230 -1.552 7.088 1.00 0.00 H new ATOM 0 HG3 GLN A 34 16.838 -1.036 6.156 1.00 0.00 H new ATOM 0 HE21 GLN A 34 17.613 -2.127 9.206 1.00 0.00 H new ATOM 0 HE22 GLN A 34 16.105 -2.953 9.611 1.00 0.00 H new ATOM 206 N ARG A 35 18.410 -4.052 2.690 1.00 0.00 N ATOM 207 CA ARG A 35 18.890 -5.182 1.821 1.00 0.00 C ATOM 208 C ARG A 35 19.939 -4.712 0.779 1.00 0.00 C ATOM 209 O ARG A 35 20.041 -5.285 -0.289 1.00 0.00 O ATOM 210 CB ARG A 35 17.689 -5.842 1.044 1.00 0.00 C ATOM 211 CG ARG A 35 16.889 -6.881 1.887 1.00 0.00 C ATOM 212 CD ARG A 35 15.858 -7.559 0.926 1.00 0.00 C ATOM 213 NE ARG A 35 15.217 -8.758 1.589 1.00 0.00 N ATOM 214 CZ ARG A 35 15.174 -9.966 1.063 1.00 0.00 C ATOM 215 NH1 ARG A 35 15.716 -10.215 -0.099 1.00 0.00 N ATOM 216 NH2 ARG A 35 14.571 -10.906 1.740 1.00 0.00 N ATOM 0 H ARG A 35 17.476 -3.700 2.480 1.00 0.00 H new ATOM 0 HA ARG A 35 19.353 -5.907 2.491 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.009 -5.058 0.711 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.073 -6.332 0.149 1.00 0.00 H new ATOM 0 HG2 ARG A 35 17.559 -7.624 2.319 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.378 -6.392 2.717 1.00 0.00 H new ATOM 0 HD2 ARG A 35 15.090 -6.840 0.643 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.358 -7.869 0.008 1.00 0.00 H new ATOM 0 HE ARG A 35 14.789 -8.623 2.505 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.182 -9.469 -0.615 1.00 0.00 H new ATOM 0 HH12 ARG A 35 15.673 -11.156 -0.491 1.00 0.00 H new ATOM 0 HH21 ARG A 35 14.152 -10.694 2.646 1.00 0.00 H new ATOM 0 HH22 ARG A 35 14.519 -11.852 1.363 1.00 0.00 H new ATOM 230 N TYR A 36 20.701 -3.697 1.099 1.00 0.00 N ATOM 231 CA TYR A 36 21.732 -3.208 0.144 1.00 0.00 C ATOM 232 C TYR A 36 23.095 -3.690 0.631 1.00 0.00 C ATOM 233 O TYR A 36 23.833 -4.348 -0.069 1.00 0.00 O ATOM 234 CB TYR A 36 21.737 -1.657 0.075 1.00 0.00 C ATOM 235 CG TYR A 36 22.935 -1.227 -0.797 1.00 0.00 C ATOM 236 CD1 TYR A 36 22.991 -1.566 -2.136 1.00 0.00 C ATOM 237 CD2 TYR A 36 23.982 -0.511 -0.248 1.00 0.00 C ATOM 238 CE1 TYR A 36 24.075 -1.199 -2.908 1.00 0.00 C ATOM 239 CE2 TYR A 36 25.064 -0.145 -1.023 1.00 0.00 C ATOM 240 CZ TYR A 36 25.119 -0.486 -2.356 1.00 0.00 C ATOM 241 OH TYR A 36 26.209 -0.127 -3.123 1.00 0.00 O ATOM 0 H TYR A 36 20.651 -3.188 1.981 1.00 0.00 H new ATOM 0 HA TYR A 36 21.511 -3.593 -0.851 1.00 0.00 H new ATOM 0 HB2 TYR A 36 20.803 -1.291 -0.352 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.820 -1.231 1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 36 22.180 -2.123 -2.582 1.00 0.00 H new ATOM 0 HD2 TYR A 36 23.953 -0.236 0.796 1.00 0.00 H new ATOM 0 HE1 TYR A 36 24.106 -1.472 -3.952 1.00 0.00 H new ATOM 0 HE2 TYR A 36 25.875 0.414 -0.580 1.00 0.00 H new ATOM 0 HH TYR A 36 26.847 0.372 -2.571 1.00 0.00 H new