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= -0.405 X(o=-0.41,f=-0.092) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.0237 (180deg=-0.0237) USER MOD Single : A 29 ASN : amide:sc= 0.246 K(o=0.25,f=-7.8!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 24 2.305 3.139 -0.801 1.00 0.00 N ATOM 8 CA ALA A 24 3.531 2.610 -0.120 1.00 0.00 C ATOM 9 C ALA A 24 4.506 2.100 -1.186 1.00 0.00 C ATOM 10 O ALA A 24 4.993 0.988 -1.143 1.00 0.00 O ATOM 11 CB ALA A 24 3.111 1.469 0.821 1.00 0.00 C ATOM 0 HA ALA A 24 4.022 3.390 0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.991 1.071 1.326 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.408 1.849 1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.635 0.677 0.243 1.00 0.00 H new ATOM 17 N ARG A 25 4.765 2.958 -2.134 1.00 0.00 N ATOM 18 CA ARG A 25 5.697 2.613 -3.247 1.00 0.00 C ATOM 19 C ARG A 25 7.026 3.293 -2.903 1.00 0.00 C ATOM 20 O ARG A 25 8.063 2.671 -2.797 1.00 0.00 O ATOM 21 CB ARG A 25 5.089 3.151 -4.565 1.00 0.00 C ATOM 22 CG ARG A 25 5.627 2.384 -5.800 1.00 0.00 C ATOM 23 CD ARG A 25 5.117 0.918 -5.784 1.00 0.00 C ATOM 24 NE ARG A 25 5.457 0.298 -7.115 1.00 0.00 N ATOM 25 CZ ARG A 25 4.568 -0.148 -7.971 1.00 0.00 C ATOM 26 NH1 ARG A 25 3.295 -0.072 -7.708 1.00 0.00 N ATOM 27 NH2 ARG A 25 4.993 -0.667 -9.089 1.00 0.00 N ATOM 0 H ARG A 25 4.366 3.895 -2.186 1.00 0.00 H new ATOM 0 HA ARG A 25 5.854 1.542 -3.372 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.003 3.064 -4.527 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.320 4.211 -4.666 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.302 2.880 -6.715 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.717 2.398 -5.799 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.584 0.360 -4.972 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.041 0.890 -5.613 1.00 0.00 H new ATOM 0 HE ARG A 25 6.442 0.220 -7.367 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.979 0.338 -6.829 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.613 -0.422 -8.381 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.994 -0.718 -9.280 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.325 -1.022 -9.773 1.00 0.00 H new ATOM 41 N HIS A 26 6.956 4.584 -2.714 1.00 0.00 N ATOM 42 CA HIS A 26 8.193 5.359 -2.374 1.00 0.00 C ATOM 43 C HIS A 26 8.731 4.977 -0.985 1.00 0.00 C ATOM 44 O HIS A 26 9.727 5.495 -0.523 1.00 0.00 O ATOM 45 CB HIS A 26 7.851 6.856 -2.437 1.00 0.00 C ATOM 46 CG HIS A 26 7.460 7.263 -3.870 1.00 0.00 C ATOM 47 ND1 HIS A 26 7.202 8.501 -4.158 1.00 0.00 N ATOM 48 CD2 HIS A 26 7.322 6.487 -4.999 1.00 0.00 C ATOM 49 CE1 HIS A 26 6.919 8.434 -5.431 1.00 0.00 C ATOM 50 NE2 HIS A 26 6.973 7.255 -5.997 1.00 0.00 N ATOM 0 H HIS A 26 6.101 5.137 -2.779 1.00 0.00 H new ATOM 0 HA HIS A 26 8.980 5.124 -3.090 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.031 7.076 -1.754 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.707 7.444 -2.107 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.477 5.419 -5.051 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.651 9.316 -5.994 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.790 7.001 -6.968 1.00 0.00 H new ATOM 58 N TYR A 27 8.047 4.057 -0.360 1.00 0.00 N ATOM 59 CA TYR A 27 8.451 3.577 0.993 1.00 0.00 C ATOM 60 C TYR A 27 9.116 2.210 0.856 1.00 0.00 C ATOM 61 O TYR A 27 9.418 1.543 1.826 1.00 0.00 O ATOM 62 CB TYR A 27 7.185 3.492 1.902 1.00 0.00 C ATOM 63 CG TYR A 27 7.157 4.701 2.850 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.119 5.995 2.367 1.00 0.00 C ATOM 65 CD2 TYR A 27 7.187 4.502 4.217 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.115 7.067 3.239 1.00 0.00 C ATOM 67 CE2 TYR A 27 7.184 5.572 5.086 1.00 0.00 C ATOM 68 CZ TYR A 27 7.148 6.863 4.601 1.00 0.00 C ATOM 69 OH TYR A 27 7.153 7.949 5.450 1.00 0.00 O ATOM 0 H TYR A 27 7.211 3.610 -0.737 1.00 0.00 H new ATOM 0 HA TYR A 27 9.161 4.267 1.449 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.284 3.475 1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.197 2.566 2.476 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.092 6.170 1.302 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.213 3.496 4.609 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.086 8.074 2.849 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.210 5.399 6.152 1.00 0.00 H new ATOM 0 HH TYR A 27 7.177 7.638 6.379 1.00 0.00 H new ATOM 79 N LYS A 28 9.338 1.841 -0.372 1.00 0.00 N ATOM 80 CA LYS A 28 9.984 0.535 -0.671 1.00 0.00 C ATOM 81 C LYS A 28 11.460 0.619 -0.286 1.00 0.00 C ATOM 82 O LYS A 28 11.936 -0.180 0.499 1.00 0.00 O ATOM 83 CB LYS A 28 9.823 0.249 -2.172 1.00 0.00 C ATOM 84 CG LYS A 28 8.427 -0.327 -2.490 1.00 0.00 C ATOM 85 CD LYS A 28 8.238 -1.758 -1.927 1.00 0.00 C ATOM 86 CE LYS A 28 9.324 -2.716 -2.470 1.00 0.00 C ATOM 87 NZ LYS A 28 10.416 -2.870 -1.440 1.00 0.00 N ATOM 0 H LYS A 28 9.096 2.396 -1.193 1.00 0.00 H new ATOM 0 HA LYS A 28 9.522 -0.273 -0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.976 1.168 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.590 -0.455 -2.494 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.663 0.329 -2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.280 -0.342 -3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.282 -1.733 -0.838 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.250 -2.131 -2.198 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.886 -3.687 -2.700 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.738 -2.325 -3.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.147 -3.514 -1.803 1.00 0.00 H new ATOM 99 N ASN A 29 12.145 1.584 -0.856 1.00 0.00 N ATOM 100 CA ASN A 29 13.607 1.785 -0.566 1.00 0.00 C ATOM 101 C ASN A 29 13.807 1.635 0.940 1.00 0.00 C ATOM 102 O ASN A 29 14.620 0.859 1.372 1.00 0.00 O ATOM 103 CB ASN A 29 14.083 3.204 -0.998 1.00 0.00 C ATOM 104 CG ASN A 29 15.610 3.178 -1.250 1.00 0.00 C ATOM 105 OD1 ASN A 29 16.431 2.846 -0.416 1.00 0.00 O ATOM 106 ND2 ASN A 29 16.053 3.530 -2.421 1.00 0.00 N ATOM 0 H ASN A 29 11.750 2.251 -1.519 1.00 0.00 H new ATOM 0 HA ASN A 29 14.187 1.050 -1.125 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.559 3.516 -1.901 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.843 3.932 -0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 29 17.055 3.521 -2.611 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.398 3.815 -3.149 1.00 0.00 H new ATOM 113 N LEU A 30 13.049 2.379 1.699 1.00 0.00 N ATOM 114 CA LEU A 30 13.157 2.314 3.196 1.00 0.00 C ATOM 115 C LEU A 30 13.388 0.898 3.761 1.00 0.00 C ATOM 116 O LEU A 30 14.291 0.669 4.545 1.00 0.00 O ATOM 117 CB LEU A 30 11.870 2.914 3.791 1.00 0.00 C ATOM 118 CG LEU A 30 11.753 4.419 3.431 1.00 0.00 C ATOM 119 CD1 LEU A 30 10.402 4.931 3.936 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.866 5.227 4.128 1.00 0.00 C ATOM 0 H LEU A 30 12.352 3.036 1.349 1.00 0.00 H new ATOM 0 HA LEU A 30 14.043 2.881 3.481 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.002 2.375 3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.872 2.793 4.874 1.00 0.00 H new ATOM 0 HG LEU A 30 11.844 4.537 2.351 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.300 5.989 3.693 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.599 4.370 3.459 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.344 4.800 5.017 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.770 6.280 3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.776 5.113 5.208 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.840 4.860 3.804 1.00 0.00 H new ATOM 132 N ILE A 31 12.566 -0.023 3.333 1.00 0.00 N ATOM 133 CA ILE A 31 12.688 -1.436 3.816 1.00 0.00 C ATOM 134 C ILE A 31 13.623 -2.185 2.860 1.00 0.00 C ATOM 135 O ILE A 31 14.125 -3.252 3.146 1.00 0.00 O ATOM 136 CB ILE A 31 11.248 -2.102 3.841 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.278 -1.458 4.889 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.338 -3.610 4.198 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.894 -0.013 4.552 1.00 0.00 C ATOM 0 H ILE A 31 11.811 0.140 2.667 1.00 0.00 H new ATOM 0 HA ILE A 31 13.099 -1.474 4.825 1.00 0.00 H new ATOM 0 HB ILE A 31 10.854 -1.942 2.837 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.373 -2.061 4.954 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.749 -1.482 5.872 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.337 -4.042 4.208 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.947 -4.124 3.455 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.793 -3.724 5.182 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.221 0.373 5.318 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.792 0.603 4.515 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.395 0.014 3.583 1.00 0.00 H new ATOM 151 N GLU A 32 13.854 -1.592 1.729 1.00 0.00 N ATOM 152 CA GLU A 32 14.742 -2.206 0.700 1.00 0.00 C ATOM 153 C GLU A 32 16.052 -1.405 0.688 1.00 0.00 C ATOM 154 O GLU A 32 16.746 -1.320 -0.304 1.00 0.00 O ATOM 155 CB GLU A 32 13.986 -2.131 -0.640 1.00 0.00 C ATOM 156 CG GLU A 32 12.617 -2.867 -0.475 1.00 0.00 C ATOM 157 CD GLU A 32 11.688 -2.640 -1.676 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.128 -2.280 -2.752 1.00 0.00 O ATOM 0 H GLU A 32 13.459 -0.689 1.465 1.00 0.00 H new ATOM 0 HA GLU A 32 14.989 -3.249 0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.826 -1.092 -0.928 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.573 -2.594 -1.433 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.793 -3.935 -0.351 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.126 -2.518 0.433 1.00 0.00 H new ATOM 165 N ARG A 33 16.326 -0.845 1.838 1.00 0.00 N ATOM 166 CA ARG A 33 17.545 -0.023 2.061 1.00 0.00 C ATOM 167 C ARG A 33 18.496 -0.955 2.778 1.00 0.00 C ATOM 168 O ARG A 33 19.573 -1.229 2.292 1.00 0.00 O ATOM 169 CB ARG A 33 17.165 1.206 2.933 1.00 0.00 C ATOM 170 CG ARG A 33 18.364 2.148 3.218 1.00 0.00 C ATOM 171 CD ARG A 33 18.855 2.849 1.924 1.00 0.00 C ATOM 172 NE ARG A 33 19.997 2.077 1.309 1.00 0.00 N ATOM 173 CZ ARG A 33 20.017 1.660 0.067 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.005 1.864 -0.728 1.00 0.00 N ATOM 175 NH2 ARG A 33 21.081 1.028 -0.330 1.00 0.00 N ATOM 0 H ARG A 33 15.729 -0.930 2.660 1.00 0.00 H new ATOM 0 HA ARG A 33 17.994 0.367 1.148 1.00 0.00 H new ATOM 0 HB2 ARG A 33 16.379 1.770 2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.752 0.858 3.880 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.072 2.899 3.952 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.182 1.576 3.656 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.034 2.927 1.211 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.176 3.865 2.153 1.00 0.00 H new ATOM 0 HE ARG A 33 20.804 1.867 1.897 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.179 2.356 -0.386 1.00 0.00 H new ATOM 0 HH12 ARG A 33 19.039 1.532 -1.692 1.00 0.00 H new ATOM 0 HH21 ARG A 33 21.855 0.875 0.317 1.00 0.00 H new ATOM 0 HH22 ARG A 33 21.142 0.685 -1.288 1.00 0.00 H new ATOM 189 N GLN A 34 18.032 -1.401 3.918 1.00 0.00 N ATOM 190 CA GLN A 34 18.793 -2.343 4.806 1.00 0.00 C ATOM 191 C GLN A 34 19.731 -3.256 3.994 1.00 0.00 C ATOM 192 O GLN A 34 20.924 -3.289 4.212 1.00 0.00 O ATOM 193 CB GLN A 34 17.744 -3.154 5.605 1.00 0.00 C ATOM 194 CG GLN A 34 17.094 -2.234 6.676 1.00 0.00 C ATOM 195 CD GLN A 34 16.067 -3.039 7.486 1.00 0.00 C ATOM 196 OE1 GLN A 34 16.296 -4.173 7.848 1.00 0.00 O ATOM 197 NE2 GLN A 34 14.924 -2.506 7.799 1.00 0.00 N ATOM 0 H GLN A 34 17.117 -1.141 4.287 1.00 0.00 H new ATOM 0 HA GLN A 34 19.442 -1.791 5.486 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.980 -3.545 4.933 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.217 -4.011 6.084 1.00 0.00 H new ATOM 0 HG2 GLN A 34 17.860 -1.831 7.338 1.00 0.00 H new ATOM 0 HG3 GLN A 34 16.609 -1.384 6.195 1.00 0.00 H new ATOM 0 HE21 GLN A 34 14.708 -1.553 7.506 1.00 0.00 H new ATOM 0 HE22 GLN A 34 14.243 -3.040 8.338 1.00 0.00 H new ATOM 206 N ARG A 35 19.126 -3.971 3.083 1.00 0.00 N ATOM 207 CA ARG A 35 19.844 -4.924 2.169 1.00 0.00 C ATOM 208 C ARG A 35 21.242 -4.461 1.751 1.00 0.00 C ATOM 209 O ARG A 35 22.197 -5.209 1.726 1.00 0.00 O ATOM 210 CB ARG A 35 18.953 -5.131 0.918 1.00 0.00 C ATOM 211 CG ARG A 35 17.840 -6.163 1.214 1.00 0.00 C ATOM 212 CD ARG A 35 18.460 -7.583 1.193 1.00 0.00 C ATOM 213 NE ARG A 35 18.142 -8.281 2.485 1.00 0.00 N ATOM 214 CZ ARG A 35 17.403 -9.356 2.579 1.00 0.00 C ATOM 215 NH1 ARG A 35 16.850 -9.869 1.516 1.00 0.00 N ATOM 216 NH2 ARG A 35 17.237 -9.873 3.764 1.00 0.00 N ATOM 0 H ARG A 35 18.119 -3.934 2.925 1.00 0.00 H new ATOM 0 HA ARG A 35 20.005 -5.853 2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.508 -4.182 0.620 1.00 0.00 H new ATOM 0 HB3 ARG A 35 19.563 -5.474 0.082 1.00 0.00 H new ATOM 0 HG2 ARG A 35 17.388 -5.963 2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 35 17.046 -6.086 0.471 1.00 0.00 H new ATOM 0 HD2 ARG A 35 18.065 -8.153 0.352 1.00 0.00 H new ATOM 0 HD3 ARG A 35 19.540 -7.519 1.056 1.00 0.00 H new ATOM 0 HE ARG A 35 18.528 -7.891 3.345 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.993 -9.432 0.605 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.275 -10.708 1.595 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.676 -9.439 4.576 1.00 0.00 H new ATOM 0 HH22 ARG A 35 16.668 -10.711 3.879 1.00 0.00 H new ATOM 230 N TYR A 36 21.260 -3.206 1.432 1.00 0.00 N ATOM 231 CA TYR A 36 22.484 -2.506 0.987 1.00 0.00 C ATOM 232 C TYR A 36 22.577 -1.269 1.898 1.00 0.00 C ATOM 233 O TYR A 36 22.656 -0.133 1.464 1.00 0.00 O ATOM 234 CB TYR A 36 22.302 -2.149 -0.516 1.00 0.00 C ATOM 235 CG TYR A 36 23.614 -2.318 -1.316 1.00 0.00 C ATOM 236 CD1 TYR A 36 24.785 -1.662 -0.974 1.00 0.00 C ATOM 237 CD2 TYR A 36 23.625 -3.151 -2.421 1.00 0.00 C ATOM 238 CE1 TYR A 36 25.936 -1.841 -1.727 1.00 0.00 C ATOM 239 CE2 TYR A 36 24.773 -3.326 -3.169 1.00 0.00 C ATOM 240 CZ TYR A 36 25.938 -2.672 -2.828 1.00 0.00 C ATOM 241 OH TYR A 36 27.092 -2.833 -3.568 1.00 0.00 O ATOM 0 H TYR A 36 20.434 -2.609 1.464 1.00 0.00 H new ATOM 0 HA TYR A 36 23.403 -3.088 1.063 1.00 0.00 H new ATOM 0 HB2 TYR A 36 21.530 -2.785 -0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.954 -1.120 -0.604 1.00 0.00 H new ATOM 0 HD1 TYR A 36 24.802 -1.007 -0.116 1.00 0.00 H new ATOM 0 HD2 TYR A 36 22.722 -3.672 -2.703 1.00 0.00 H new ATOM 0 HE1 TYR A 36 26.842 -1.323 -1.448 1.00 0.00 H new ATOM 0 HE2 TYR A 36 24.758 -3.980 -4.028 1.00 0.00 H new ATOM 0 HH TYR A 36 26.922 -3.452 -4.308 1.00 0.00 H new