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= -0.0727 K(o=-0.073,f=-1.3) 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= 0.725 K(o=0.73,f=-13!) USER MOD Single : A 34 GLN : amide:sc= -0.415 K(o=-0.41,f=-1.2) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 24 2.296 3.635 -2.137 1.00 0.00 N ATOM 8 CA ALA A 24 3.143 2.815 -1.200 1.00 0.00 C ATOM 9 C ALA A 24 4.626 2.836 -1.564 1.00 0.00 C ATOM 10 O ALA A 24 5.461 3.151 -0.744 1.00 0.00 O ATOM 11 CB ALA A 24 2.622 1.359 -1.205 1.00 0.00 C ATOM 0 HA ALA A 24 3.061 3.256 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.227 0.754 -0.530 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.583 1.343 -0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.688 0.953 -2.214 1.00 0.00 H new ATOM 17 N ARG A 25 4.879 2.483 -2.793 1.00 0.00 N ATOM 18 CA ARG A 25 6.266 2.437 -3.373 1.00 0.00 C ATOM 19 C ARG A 25 7.301 3.377 -2.717 1.00 0.00 C ATOM 20 O ARG A 25 8.443 3.002 -2.521 1.00 0.00 O ATOM 21 CB ARG A 25 6.170 2.744 -4.900 1.00 0.00 C ATOM 22 CG ARG A 25 5.269 3.980 -5.179 1.00 0.00 C ATOM 23 CD ARG A 25 5.245 4.278 -6.686 1.00 0.00 C ATOM 24 NE ARG A 25 6.585 4.856 -7.053 1.00 0.00 N ATOM 25 CZ ARG A 25 6.729 5.917 -7.814 1.00 0.00 C ATOM 26 NH1 ARG A 25 5.689 6.516 -8.322 1.00 0.00 N ATOM 27 NH2 ARG A 25 7.931 6.353 -8.054 1.00 0.00 N ATOM 0 H ARG A 25 4.151 2.211 -3.454 1.00 0.00 H new ATOM 0 HA ARG A 25 6.642 1.434 -3.171 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.168 2.923 -5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.769 1.875 -5.422 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.257 3.792 -4.820 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.645 4.846 -4.634 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.051 3.368 -7.254 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.446 4.980 -6.926 1.00 0.00 H new ATOM 0 HE ARG A 25 7.424 4.401 -6.693 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.752 6.162 -8.130 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.812 7.339 -8.912 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.737 5.873 -7.654 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.067 7.175 -8.642 1.00 0.00 H new ATOM 41 N HIS A 26 6.889 4.573 -2.387 1.00 0.00 N ATOM 42 CA HIS A 26 7.840 5.549 -1.745 1.00 0.00 C ATOM 43 C HIS A 26 8.376 5.069 -0.380 1.00 0.00 C ATOM 44 O HIS A 26 9.211 5.699 0.239 1.00 0.00 O ATOM 45 CB HIS A 26 7.118 6.901 -1.578 1.00 0.00 C ATOM 46 CG HIS A 26 6.645 7.367 -2.958 1.00 0.00 C ATOM 47 ND1 HIS A 26 5.442 7.139 -3.393 1.00 0.00 N ATOM 48 CD2 HIS A 26 7.373 8.046 -3.903 1.00 0.00 C ATOM 49 CE1 HIS A 26 5.487 7.687 -4.581 1.00 0.00 C ATOM 50 NE2 HIS A 26 6.613 8.247 -4.948 1.00 0.00 N ATOM 0 H HIS A 26 5.941 4.922 -2.530 1.00 0.00 H new ATOM 0 HA HIS A 26 8.707 5.644 -2.398 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.270 6.798 -0.901 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.789 7.638 -1.138 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.401 8.361 -3.801 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.627 7.678 -5.235 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.839 8.719 -5.824 1.00 0.00 H new ATOM 58 N TYR A 27 7.860 3.950 0.038 1.00 0.00 N ATOM 59 CA TYR A 27 8.239 3.300 1.328 1.00 0.00 C ATOM 60 C TYR A 27 8.905 1.956 1.016 1.00 0.00 C ATOM 61 O TYR A 27 9.030 1.093 1.864 1.00 0.00 O ATOM 62 CB TYR A 27 6.971 3.086 2.175 1.00 0.00 C ATOM 63 CG TYR A 27 6.945 4.103 3.318 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.987 5.460 3.068 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.885 3.659 4.622 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.969 6.358 4.114 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.866 4.558 5.665 1.00 0.00 C ATOM 68 CZ TYR A 27 6.908 5.913 5.414 1.00 0.00 C ATOM 69 OH TYR A 27 6.895 6.827 6.444 1.00 0.00 O ATOM 0 H TYR A 27 7.155 3.432 -0.487 1.00 0.00 H new ATOM 0 HA TYR A 27 8.933 3.928 1.887 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.082 3.198 1.554 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.955 2.072 2.575 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.034 5.819 2.051 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.853 2.599 4.827 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.003 7.418 3.911 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.818 4.200 6.683 1.00 0.00 H new ATOM 0 HH TYR A 27 6.849 6.354 7.301 1.00 0.00 H new ATOM 79 N LYS A 28 9.318 1.825 -0.213 1.00 0.00 N ATOM 80 CA LYS A 28 9.989 0.570 -0.657 1.00 0.00 C ATOM 81 C LYS A 28 11.462 0.743 -0.278 1.00 0.00 C ATOM 82 O LYS A 28 11.955 0.047 0.588 1.00 0.00 O ATOM 83 CB LYS A 28 9.837 0.406 -2.191 1.00 0.00 C ATOM 84 CG LYS A 28 10.562 -0.885 -2.644 1.00 0.00 C ATOM 85 CD LYS A 28 10.955 -0.758 -4.128 1.00 0.00 C ATOM 86 CE LYS A 28 11.736 -2.021 -4.578 1.00 0.00 C ATOM 87 NZ LYS A 28 12.716 -2.342 -3.492 1.00 0.00 N ATOM 0 H LYS A 28 9.219 2.539 -0.935 1.00 0.00 H new ATOM 0 HA LYS A 28 9.557 -0.317 -0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.782 0.357 -2.460 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.257 1.271 -2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.450 -1.049 -2.034 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.913 -1.749 -2.501 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.062 -0.635 -4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.568 0.131 -4.276 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.056 -2.857 -4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.252 -1.840 -5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.262 -3.187 -3.756 1.00 0.00 H new ATOM 99 N ASN A 29 12.116 1.668 -0.940 1.00 0.00 N ATOM 100 CA ASN A 29 13.569 1.963 -0.683 1.00 0.00 C ATOM 101 C ASN A 29 13.906 1.750 0.795 1.00 0.00 C ATOM 102 O ASN A 29 14.758 0.959 1.135 1.00 0.00 O ATOM 103 CB ASN A 29 13.864 3.419 -1.095 1.00 0.00 C ATOM 104 CG ASN A 29 15.366 3.657 -0.950 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.887 3.758 0.142 1.00 0.00 O ATOM 106 ND2 ASN A 29 16.113 3.757 -2.010 1.00 0.00 N ATOM 0 H ASN A 29 11.695 2.247 -1.667 1.00 0.00 H new ATOM 0 HA ASN A 29 14.187 1.284 -1.271 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.548 3.595 -2.123 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.306 4.113 -0.467 1.00 0.00 H new ATOM 0 HD21 ASN A 29 17.116 3.917 -1.914 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.696 3.675 -2.937 1.00 0.00 H new ATOM 113 N LEU A 30 13.199 2.483 1.614 1.00 0.00 N ATOM 114 CA LEU A 30 13.364 2.426 3.100 1.00 0.00 C ATOM 115 C LEU A 30 13.677 1.014 3.611 1.00 0.00 C ATOM 116 O LEU A 30 14.580 0.814 4.402 1.00 0.00 O ATOM 117 CB LEU A 30 12.073 2.905 3.794 1.00 0.00 C ATOM 118 CG LEU A 30 11.681 4.370 3.451 1.00 0.00 C ATOM 119 CD1 LEU A 30 10.441 4.724 4.293 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.810 5.360 3.820 1.00 0.00 C ATOM 0 H LEU A 30 12.487 3.144 1.303 1.00 0.00 H new ATOM 0 HA LEU A 30 14.207 3.074 3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.253 2.244 3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.197 2.815 4.873 1.00 0.00 H new ATOM 0 HG LEU A 30 11.492 4.447 2.380 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.136 5.748 4.078 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.627 4.043 4.045 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.682 4.632 5.352 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.502 6.374 3.567 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.013 5.299 4.889 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.713 5.106 3.265 1.00 0.00 H new ATOM 132 N ILE A 31 12.903 0.087 3.111 1.00 0.00 N ATOM 133 CA ILE A 31 13.044 -1.351 3.493 1.00 0.00 C ATOM 134 C ILE A 31 13.889 -2.112 2.474 1.00 0.00 C ATOM 135 O ILE A 31 14.412 -3.172 2.754 1.00 0.00 O ATOM 136 CB ILE A 31 11.621 -1.975 3.591 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.727 -1.064 4.487 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.731 -3.395 4.224 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.298 -1.625 4.581 1.00 0.00 C ATOM 0 H ILE A 31 12.160 0.271 2.437 1.00 0.00 H new ATOM 0 HA ILE A 31 13.553 -1.421 4.454 1.00 0.00 H new ATOM 0 HB ILE A 31 11.176 -2.055 2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.160 -0.990 5.485 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.700 -0.055 4.075 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.738 -3.839 4.296 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.365 -4.024 3.599 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.167 -3.317 5.220 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.692 -0.974 5.211 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.860 -1.675 3.584 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.327 -2.624 5.015 1.00 0.00 H new ATOM 151 N GLU A 32 14.020 -1.551 1.308 1.00 0.00 N ATOM 152 CA GLU A 32 14.827 -2.204 0.225 1.00 0.00 C ATOM 153 C GLU A 32 16.239 -1.603 0.271 1.00 0.00 C ATOM 154 O GLU A 32 17.030 -1.799 -0.630 1.00 0.00 O ATOM 155 CB GLU A 32 14.131 -1.918 -1.128 1.00 0.00 C ATOM 156 CG GLU A 32 14.792 -2.664 -2.349 1.00 0.00 C ATOM 157 CD GLU A 32 14.020 -2.288 -3.632 1.00 0.00 C ATOM 158 OE1 GLU A 32 14.593 -1.985 -4.662 1.00 0.00 O ATOM 0 H GLU A 32 13.601 -0.658 1.049 1.00 0.00 H new ATOM 0 HA GLU A 32 14.899 -3.284 0.355 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.084 -2.212 -1.057 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.149 -0.845 -1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.841 -2.382 -2.442 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.765 -3.742 -2.193 1.00 0.00 H new ATOM 165 N ARG A 33 16.480 -0.885 1.334 1.00 0.00 N ATOM 166 CA ARG A 33 17.780 -0.207 1.607 1.00 0.00 C ATOM 167 C ARG A 33 18.557 -1.051 2.605 1.00 0.00 C ATOM 168 O ARG A 33 19.586 -1.607 2.296 1.00 0.00 O ATOM 169 CB ARG A 33 17.440 1.195 2.149 1.00 0.00 C ATOM 170 CG ARG A 33 18.662 1.917 2.763 1.00 0.00 C ATOM 171 CD ARG A 33 18.181 3.276 3.290 1.00 0.00 C ATOM 172 NE ARG A 33 17.634 4.038 2.113 1.00 0.00 N ATOM 173 CZ ARG A 33 18.223 5.076 1.583 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.359 5.500 2.054 1.00 0.00 N ATOM 175 NH2 ARG A 33 17.638 5.649 0.575 1.00 0.00 N ATOM 0 H ARG A 33 15.786 -0.734 2.066 1.00 0.00 H new ATOM 0 HA ARG A 33 18.405 -0.100 0.720 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.034 1.803 1.340 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.659 1.107 2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 33 19.092 1.324 3.570 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.443 2.051 2.015 1.00 0.00 H new ATOM 0 HD2 ARG A 33 17.414 3.144 4.053 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.002 3.822 3.754 1.00 0.00 H new ATOM 0 HE ARG A 33 16.752 3.726 1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.795 5.021 2.842 1.00 0.00 H new ATOM 0 HH12 ARG A 33 19.814 6.311 1.635 1.00 0.00 H new ATOM 0 HH21 ARG A 33 16.751 5.285 0.226 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.065 6.463 0.133 1.00 0.00 H new ATOM 189 N GLN A 34 18.027 -1.106 3.791 1.00 0.00 N ATOM 190 CA GLN A 34 18.620 -1.884 4.928 1.00 0.00 C ATOM 191 C GLN A 34 19.336 -3.197 4.530 1.00 0.00 C ATOM 192 O GLN A 34 20.320 -3.580 5.122 1.00 0.00 O ATOM 193 CB GLN A 34 17.475 -2.167 5.931 1.00 0.00 C ATOM 194 CG GLN A 34 16.305 -2.923 5.254 1.00 0.00 C ATOM 195 CD GLN A 34 15.126 -2.951 6.225 1.00 0.00 C ATOM 196 OE1 GLN A 34 14.550 -1.928 6.530 1.00 0.00 O ATOM 197 NE2 GLN A 34 14.736 -4.081 6.730 1.00 0.00 N ATOM 0 H GLN A 34 17.164 -0.621 4.036 1.00 0.00 H new ATOM 0 HA GLN A 34 19.415 -1.278 5.362 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.857 -2.756 6.765 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.111 -1.227 6.345 1.00 0.00 H new ATOM 0 HG2 GLN A 34 16.020 -2.428 4.325 1.00 0.00 H new ATOM 0 HG3 GLN A 34 16.608 -3.938 4.995 1.00 0.00 H new ATOM 0 HE21 GLN A 34 15.216 -4.945 6.478 1.00 0.00 H new ATOM 0 HE22 GLN A 34 13.950 -4.105 7.379 1.00 0.00 H new ATOM 206 N ARG A 35 18.821 -3.850 3.523 1.00 0.00 N ATOM 207 CA ARG A 35 19.405 -5.139 3.033 1.00 0.00 C ATOM 208 C ARG A 35 20.474 -4.889 1.931 1.00 0.00 C ATOM 209 O ARG A 35 20.788 -5.757 1.140 1.00 0.00 O ATOM 210 CB ARG A 35 18.190 -5.984 2.522 1.00 0.00 C ATOM 211 CG ARG A 35 18.581 -7.418 2.066 1.00 0.00 C ATOM 212 CD ARG A 35 17.343 -8.114 1.471 1.00 0.00 C ATOM 213 NE ARG A 35 17.838 -9.325 0.731 1.00 0.00 N ATOM 214 CZ ARG A 35 17.555 -10.567 1.045 1.00 0.00 C ATOM 215 NH1 ARG A 35 16.797 -10.836 2.070 1.00 0.00 N ATOM 216 NH2 ARG A 35 18.056 -11.515 0.303 1.00 0.00 N ATOM 0 H ARG A 35 18.000 -3.538 3.005 1.00 0.00 H new ATOM 0 HA ARG A 35 19.937 -5.674 3.819 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.446 -6.054 3.316 1.00 0.00 H new ATOM 0 HB3 ARG A 35 17.719 -5.462 1.689 1.00 0.00 H new ATOM 0 HG2 ARG A 35 19.379 -7.372 1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 35 18.964 -7.990 2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.645 -8.400 2.258 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.808 -7.443 0.799 1.00 0.00 H new ATOM 0 HE ARG A 35 18.440 -9.169 -0.077 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.418 -10.078 2.637 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.583 -11.805 2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.648 -11.280 -0.494 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.856 -12.492 0.519 1.00 0.00 H new ATOM 230 N TYR A 36 21.018 -3.703 1.912 1.00 0.00 N ATOM 231 CA TYR A 36 22.055 -3.325 0.910 1.00 0.00 C ATOM 232 C TYR A 36 23.345 -2.964 1.667 1.00 0.00 C ATOM 233 O TYR A 36 24.016 -1.987 1.399 1.00 0.00 O ATOM 234 CB TYR A 36 21.523 -2.121 0.101 1.00 0.00 C ATOM 235 CG TYR A 36 21.889 -2.274 -1.375 1.00 0.00 C ATOM 236 CD1 TYR A 36 21.154 -3.128 -2.171 1.00 0.00 C ATOM 237 CD2 TYR A 36 22.942 -1.576 -1.932 1.00 0.00 C ATOM 238 CE1 TYR A 36 21.464 -3.286 -3.502 1.00 0.00 C ATOM 239 CE2 TYR A 36 23.251 -1.736 -3.267 1.00 0.00 C ATOM 240 CZ TYR A 36 22.513 -2.592 -4.061 1.00 0.00 C ATOM 241 OH TYR A 36 22.805 -2.765 -5.397 1.00 0.00 O ATOM 0 H TYR A 36 20.780 -2.960 2.568 1.00 0.00 H new ATOM 0 HA TYR A 36 22.272 -4.142 0.222 1.00 0.00 H new ATOM 0 HB2 TYR A 36 20.441 -2.050 0.209 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.944 -1.195 0.494 1.00 0.00 H new ATOM 0 HD1 TYR A 36 20.328 -3.678 -1.745 1.00 0.00 H new ATOM 0 HD2 TYR A 36 23.525 -0.903 -1.321 1.00 0.00 H new ATOM 0 HE1 TYR A 36 20.880 -3.959 -4.112 1.00 0.00 H new ATOM 0 HE2 TYR A 36 24.077 -1.187 -3.695 1.00 0.00 H new ATOM 0 HH TYR A 36 23.572 -2.205 -5.639 1.00 0.00 H new