USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 114 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 33 LYS HZ1 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD NoAdj-H: A 33 LYS HZ2 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0079) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.367 (180deg=-0.367) USER MOD Single : A 34 ASN : amide:sc= -1.72! K(o=-1.7!,f=-0.77) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -131:sc= 0 (180deg=-0.0693) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 29 5.335 2.884 8.894 1.00 0.00 C HETATM 2 O ACE A 29 5.841 3.319 9.921 1.00 0.00 O HETATM 3 CH3 ACE A 29 4.485 3.779 8.052 1.00 0.00 C HETATM 0 H1 ACE A 29 4.919 3.862 7.056 1.00 0.00 H new HETATM 0 H2 ACE A 29 3.481 3.362 7.976 1.00 0.00 H new HETATM 0 H3 ACE A 29 4.434 4.767 8.509 1.00 0.00 H new ATOM 4 N GLU A 30 5.575 1.598 8.540 1.00 0.00 N ATOM 5 CA GLU A 30 5.166 0.761 7.418 1.00 0.00 C ATOM 6 C GLU A 30 3.787 0.810 6.766 1.00 0.00 C ATOM 7 O GLU A 30 3.752 0.638 5.546 1.00 0.00 O ATOM 8 CB GLU A 30 5.548 -0.734 7.668 1.00 0.00 C ATOM 9 CG GLU A 30 5.719 -1.667 6.415 1.00 0.00 C ATOM 10 CD GLU A 30 6.936 -1.293 5.613 1.00 0.00 C ATOM 11 OE2 GLU A 30 7.953 -1.984 5.647 1.00 0.00 O ATOM 0 H GLU A 30 6.167 1.043 9.158 1.00 0.00 H new ATOM 0 HA GLU A 30 5.739 1.291 6.658 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.483 -0.751 8.228 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.783 -1.172 8.310 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.801 -2.704 6.740 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.832 -1.599 5.785 1.00 0.00 H new ATOM 19 N ALA A 31 2.648 1.062 7.480 1.00 0.00 N ATOM 20 CA ALA A 31 1.279 0.785 6.994 1.00 0.00 C ATOM 21 C ALA A 31 1.011 1.448 5.597 1.00 0.00 C ATOM 22 O ALA A 31 0.526 0.780 4.710 1.00 0.00 O ATOM 23 CB ALA A 31 0.238 1.353 7.974 1.00 0.00 C ATOM 0 H ALA A 31 2.666 1.467 8.416 1.00 0.00 H new ATOM 0 HA ALA A 31 1.192 -0.298 6.910 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.765 1.141 7.603 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.368 0.890 8.952 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.372 2.431 8.063 1.00 0.00 H new ATOM 29 N HIS A 32 1.352 2.748 5.333 1.00 0.00 N ATOM 30 CA HIS A 32 1.288 3.515 4.033 1.00 0.00 C ATOM 31 C HIS A 32 2.281 3.241 2.925 1.00 0.00 C ATOM 32 O HIS A 32 1.949 3.499 1.794 1.00 0.00 O ATOM 33 CB HIS A 32 1.075 5.064 4.196 1.00 0.00 C ATOM 34 CG HIS A 32 0.093 5.448 5.283 1.00 0.00 C ATOM 35 ND1 HIS A 32 0.498 5.900 6.515 1.00 0.00 N ATOM 36 CD2 HIS A 32 -1.263 5.448 5.291 1.00 0.00 C ATOM 37 CE1 HIS A 32 -0.579 6.168 7.251 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.657 5.897 6.528 1.00 0.00 N ATOM 0 H HIS A 32 1.709 3.341 6.082 1.00 0.00 H new ATOM 0 HA HIS A 32 0.382 3.038 3.660 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.037 5.530 4.410 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.727 5.473 3.247 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.910 5.151 4.479 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.575 6.542 8.264 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.622 6.004 6.840 1.00 0.00 H new ATOM 47 N LYS A 33 3.523 2.765 3.091 1.00 0.00 N ATOM 48 CA LYS A 33 4.317 2.266 1.922 1.00 0.00 C ATOM 49 C LYS A 33 3.544 1.044 1.394 1.00 0.00 C ATOM 50 O LYS A 33 3.185 0.972 0.222 1.00 0.00 O ATOM 51 CB LYS A 33 5.859 1.920 2.157 1.00 0.00 C ATOM 52 CG LYS A 33 6.533 2.702 3.451 1.00 0.00 C ATOM 53 CD LYS A 33 7.628 2.200 4.572 1.00 0.00 C ATOM 54 CE LYS A 33 7.947 0.646 4.464 1.00 0.00 C ATOM 55 NZ LYS A 33 6.835 -0.159 4.892 1.00 0.00 N ATOM 0 H LYS A 33 4.003 2.709 3.989 1.00 0.00 H new ATOM 0 HA LYS A 33 4.398 3.089 1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.962 0.844 2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.420 2.176 1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.983 3.596 3.019 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.677 3.030 4.041 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.552 2.766 4.451 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.248 2.420 5.570 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.200 0.398 3.433 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.821 0.411 5.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.082 -1.166 4.807 1.00 0.00 H new ATOM 69 N ASN A 34 3.202 0.110 2.320 1.00 0.00 N ATOM 70 CA ASN A 34 2.073 -0.860 2.197 1.00 0.00 C ATOM 71 C ASN A 34 0.478 -0.862 1.992 1.00 0.00 C ATOM 72 O ASN A 34 0.236 -1.596 1.023 1.00 0.00 O ATOM 73 CB ASN A 34 2.333 -1.734 3.518 1.00 0.00 C ATOM 74 CG ASN A 34 1.228 -2.646 4.097 1.00 0.00 C ATOM 75 OD1 ASN A 34 1.297 -3.874 4.119 1.00 0.00 O ATOM 76 ND2 ASN A 34 0.154 -1.967 4.585 1.00 0.00 N ATOM 0 H ASN A 34 3.714 0.005 3.196 1.00 0.00 H new ATOM 0 HA ASN A 34 2.175 -1.003 1.121 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.197 -2.367 3.317 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.622 -1.041 4.308 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.632 -2.477 4.988 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.135 -0.948 4.548 1.00 0.00 H new ATOM 83 N ARG A 35 -0.669 -0.223 2.643 1.00 0.00 N ATOM 84 CA ARG A 35 -2.029 -0.547 2.047 1.00 0.00 C ATOM 85 C ARG A 35 -2.132 0.100 0.679 1.00 0.00 C ATOM 86 O ARG A 35 -2.756 -0.477 -0.204 1.00 0.00 O ATOM 87 CB ARG A 35 -3.465 -0.667 2.848 1.00 0.00 C ATOM 88 CG ARG A 35 -4.511 -1.494 1.878 1.00 0.00 C ATOM 89 CD ARG A 35 -4.057 -2.854 1.093 1.00 0.00 C ATOM 90 NE ARG A 35 -3.616 -3.906 2.064 1.00 0.00 N ATOM 91 CZ ARG A 35 -4.386 -4.920 2.469 1.00 0.00 C ATOM 92 NH1 ARG A 35 -5.685 -4.828 2.740 1.00 0.00 N ATOM 93 NH2 ARG A 35 -3.746 -6.077 2.565 1.00 0.00 N ATOM 0 H ARG A 35 -0.648 0.408 3.444 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.945 -1.633 2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.332 -1.186 3.797 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.858 0.323 3.079 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.372 -1.756 2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.861 -0.793 1.120 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.888 -3.229 0.496 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.245 -2.627 0.402 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.669 -3.844 2.439 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.164 -3.933 2.643 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.202 -5.653 3.045 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.753 -6.131 2.337 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.246 -6.913 2.867 1.00 0.00 H new ATOM 107 N LYS A 36 -1.429 1.235 0.420 1.00 0.00 N ATOM 108 CA LYS A 36 -1.269 1.657 -0.977 1.00 0.00 C ATOM 109 C LYS A 36 -0.748 0.676 -2.066 1.00 0.00 C ATOM 110 O LYS A 36 -1.451 0.539 -3.075 1.00 0.00 O ATOM 111 CB LYS A 36 -0.048 2.656 -0.878 1.00 0.00 C ATOM 112 CG LYS A 36 -0.261 3.693 0.262 1.00 0.00 C ATOM 113 CD LYS A 36 0.568 4.985 0.034 1.00 0.00 C ATOM 114 CE LYS A 36 -0.065 6.000 -0.976 1.00 0.00 C ATOM 115 NZ LYS A 36 0.969 6.950 -1.500 1.00 0.00 N ATOM 0 H LYS A 36 -0.992 1.835 1.120 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.272 1.944 -1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.870 2.096 -0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 36 0.078 3.176 -1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.319 3.948 0.328 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.019 3.246 1.216 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.706 5.486 0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.559 4.706 -0.325 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.520 5.458 -1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.862 6.558 -0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.525 7.613 -2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.385 7.482 -0.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.716 6.416 -1.988 1.00 0.00 H new ATOM 129 N LEU A 37 0.401 -0.046 -1.904 1.00 0.00 N ATOM 130 CA LEU A 37 1.213 -0.120 -3.165 1.00 0.00 C ATOM 131 C LEU A 37 0.840 -0.919 -4.474 1.00 0.00 C ATOM 132 O LEU A 37 0.777 -0.322 -5.545 1.00 0.00 O ATOM 133 CB LEU A 37 2.521 -1.106 -2.818 1.00 0.00 C ATOM 134 CG LEU A 37 2.379 -2.553 -2.022 1.00 0.00 C ATOM 135 CD1 LEU A 37 3.093 -2.229 -0.731 1.00 0.00 C ATOM 136 CD2 LEU A 37 0.969 -3.185 -1.714 1.00 0.00 C ATOM 0 H LEU A 37 0.748 -0.514 -1.067 1.00 0.00 H new ATOM 0 HA LEU A 37 1.209 0.947 -3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.005 -1.324 -3.770 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.218 -0.501 -2.237 1.00 0.00 H new ATOM 0 HG LEU A 37 2.764 -3.338 -2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.085 -3.104 -0.081 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.123 -1.946 -0.946 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.586 -1.403 -0.233 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.101 -4.130 -1.187 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.392 -2.501 -1.092 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.437 -3.362 -2.649 1.00 0.00 H new ATOM 148 N MET A 38 0.546 -2.236 -4.476 1.00 0.00 N ATOM 149 CA MET A 38 -0.392 -3.050 -5.219 1.00 0.00 C ATOM 150 C MET A 38 -1.811 -2.962 -4.689 1.00 0.00 C ATOM 151 O MET A 38 -2.781 -2.766 -5.424 1.00 0.00 O ATOM 152 CB MET A 38 0.171 -4.515 -5.356 1.00 0.00 C ATOM 153 CG MET A 38 -0.720 -5.661 -5.934 1.00 0.00 C ATOM 154 SD MET A 38 -1.872 -6.449 -4.700 1.00 0.00 S ATOM 155 CE MET A 38 -0.808 -7.174 -3.369 1.00 0.00 C ATOM 0 H MET A 38 1.065 -2.838 -3.837 1.00 0.00 H new ATOM 0 HA MET A 38 -0.483 -2.648 -6.228 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.064 -4.458 -5.978 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.493 -4.829 -4.363 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.311 -5.263 -6.759 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.072 -6.432 -6.349 1.00 0.00 H new ATOM 0 HE1 MET A 38 -1.114 -8.203 -3.179 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.234 -7.158 -3.687 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.918 -6.589 -2.456 1.00 0.00 H new ATOM 165 N GLU A 39 -1.910 -3.138 -3.343 1.00 0.00 N ATOM 166 CA GLU A 39 -3.116 -3.479 -2.604 1.00 0.00 C ATOM 167 C GLU A 39 -4.206 -2.348 -2.613 1.00 0.00 C ATOM 168 O GLU A 39 -5.375 -2.742 -2.631 1.00 0.00 O ATOM 169 CB GLU A 39 -3.070 -4.667 -1.519 1.00 0.00 C ATOM 170 CG GLU A 39 -1.847 -4.605 -0.597 1.00 0.00 C ATOM 171 CD GLU A 39 -1.770 -5.728 0.421 1.00 0.00 C ATOM 172 OE1 GLU A 39 -2.094 -6.907 0.160 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.400 -5.407 1.586 1.00 0.00 O ATOM 0 H GLU A 39 -1.100 -3.037 -2.731 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.682 -4.227 -3.159 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.975 -4.630 -0.912 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.075 -5.625 -2.040 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.945 -4.623 -1.209 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.854 -3.652 -0.068 1.00 0.00 H new ATOM 181 N ILE A 40 -3.946 -0.964 -2.613 1.00 0.00 N ATOM 182 CA ILE A 40 -4.931 0.009 -3.142 1.00 0.00 C ATOM 183 C ILE A 40 -4.919 0.050 -4.697 1.00 0.00 C ATOM 184 O ILE A 40 -5.975 -0.049 -5.330 1.00 0.00 O ATOM 185 CB ILE A 40 -4.739 1.449 -2.547 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.042 1.510 -0.977 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.863 2.332 -3.170 1.00 0.00 C ATOM 188 CD1 ILE A 40 -4.737 2.849 -0.266 1.00 0.00 C ATOM 0 H ILE A 40 -3.086 -0.545 -2.259 1.00 0.00 H new ATOM 0 HA ILE A 40 -5.910 -0.345 -2.817 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.714 1.760 -2.748 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.095 1.275 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.465 0.725 -0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.778 3.350 -2.790 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.760 2.340 -4.255 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.837 1.924 -2.901 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.984 2.764 0.792 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.678 3.085 -0.374 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.333 3.643 -0.715 1.00 0.00 H new ATOM 200 N ILE A 41 -3.708 0.205 -5.317 1.00 0.00 N ATOM 201 CA ILE A 41 -3.557 0.704 -6.750 1.00 0.00 C ATOM 202 C ILE A 41 -4.158 -0.290 -7.826 1.00 0.00 C ATOM 203 O ILE A 41 -4.374 0.045 -8.995 1.00 0.00 O ATOM 204 CB ILE A 41 -2.140 1.290 -7.121 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.705 2.367 -6.051 1.00 0.00 C ATOM 206 CG2 ILE A 41 -2.079 1.942 -8.558 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.227 2.810 -6.040 1.00 0.00 C ATOM 0 H ILE A 41 -2.819 -0.003 -4.862 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.193 1.588 -6.788 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.455 0.442 -7.124 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.320 3.255 -6.199 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.945 1.974 -5.063 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.074 2.323 -8.742 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.326 1.191 -9.309 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.794 2.762 -8.616 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -0.075 3.551 -5.255 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.410 1.946 -5.852 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.029 3.246 -7.005 1.00 0.00 H new HETATM 219 N NH2 A 42 -4.536 -1.519 -7.393 1.00 0.00 N TER 220 NH2 A 42