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= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.703 F(o=-3.5!,f=-0.7) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 29 5.464 2.807 8.942 1.00 0.00 C HETATM 2 O ACE A 29 5.211 3.831 8.312 1.00 0.00 O HETATM 3 CH3 ACE A 29 5.836 2.880 10.379 1.00 0.00 C HETATM 0 H1 ACE A 29 5.117 2.313 10.970 1.00 0.00 H new HETATM 0 H2 ACE A 29 6.832 2.460 10.519 1.00 0.00 H new HETATM 0 H3 ACE A 29 5.833 3.921 10.703 1.00 0.00 H new ATOM 4 N GLU A 30 5.427 1.565 8.400 1.00 0.00 N ATOM 5 CA GLU A 30 5.135 1.237 7.002 1.00 0.00 C ATOM 6 C GLU A 30 3.784 1.656 6.434 1.00 0.00 C ATOM 7 O GLU A 30 3.728 1.988 5.250 1.00 0.00 O ATOM 8 CB GLU A 30 5.387 -0.279 6.698 1.00 0.00 C ATOM 9 CG GLU A 30 5.041 -0.810 5.260 1.00 0.00 C ATOM 10 CD GLU A 30 6.013 -1.859 4.767 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.815 -3.042 5.019 1.00 0.00 O ATOM 0 H GLU A 30 5.610 0.733 8.961 1.00 0.00 H new ATOM 0 HA GLU A 30 5.848 1.873 6.477 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.440 -0.487 6.886 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.813 -0.864 7.417 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.035 -1.229 5.266 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.033 0.027 4.562 1.00 0.00 H new ATOM 19 N ALA A 31 2.661 1.644 7.204 1.00 0.00 N ATOM 20 CA ALA A 31 1.397 1.060 6.748 1.00 0.00 C ATOM 21 C ALA A 31 0.910 1.636 5.380 1.00 0.00 C ATOM 22 O ALA A 31 0.500 0.839 4.562 1.00 0.00 O ATOM 23 CB ALA A 31 0.228 1.405 7.747 1.00 0.00 C ATOM 0 H ALA A 31 2.620 2.037 8.144 1.00 0.00 H new ATOM 0 HA ALA A 31 1.604 -0.008 6.673 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.700 0.961 7.388 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.463 1.006 8.734 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.112 2.487 7.811 1.00 0.00 H new ATOM 29 N HIS A 32 0.941 2.989 5.101 1.00 0.00 N ATOM 30 CA HIS A 32 0.615 3.692 3.799 1.00 0.00 C ATOM 31 C HIS A 32 1.594 3.596 2.619 1.00 0.00 C ATOM 32 O HIS A 32 1.111 3.610 1.490 1.00 0.00 O ATOM 33 CB HIS A 32 0.128 5.183 3.971 1.00 0.00 C ATOM 34 CG HIS A 32 -0.267 5.899 2.691 1.00 0.00 C ATOM 35 ND1 HIS A 32 -1.504 5.742 2.111 1.00 0.00 N ATOM 36 CD2 HIS A 32 0.427 6.760 1.908 1.00 0.00 C ATOM 37 CE1 HIS A 32 -1.563 6.490 1.013 1.00 0.00 C ATOM 38 NE2 HIS A 32 -0.400 7.112 0.867 1.00 0.00 N ATOM 0 H HIS A 32 1.210 3.658 5.822 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.214 3.054 3.494 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.726 5.191 4.648 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.923 5.752 4.453 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.438 7.104 2.071 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.413 6.577 0.352 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.159 7.748 0.107 1.00 0.00 H new ATOM 47 N LYS A 33 2.943 3.493 2.770 1.00 0.00 N ATOM 48 CA LYS A 33 3.848 3.047 1.663 1.00 0.00 C ATOM 49 C LYS A 33 3.538 1.616 1.267 1.00 0.00 C ATOM 50 O LYS A 33 3.589 1.296 0.081 1.00 0.00 O ATOM 51 CB LYS A 33 5.405 3.133 1.888 1.00 0.00 C ATOM 52 CG LYS A 33 6.086 1.932 2.766 1.00 0.00 C ATOM 53 CD LYS A 33 6.473 0.363 2.398 1.00 0.00 C ATOM 54 CE LYS A 33 7.452 -0.208 3.504 1.00 0.00 C ATOM 55 NZ LYS A 33 7.096 -1.519 4.031 1.00 0.00 N ATOM 0 H LYS A 33 3.429 3.710 3.640 1.00 0.00 H new ATOM 0 HA LYS A 33 3.624 3.783 0.890 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.889 3.158 0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.627 4.081 2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.027 2.360 3.110 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.438 1.845 3.638 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.569 -0.244 2.347 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.946 0.313 1.417 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.456 -0.264 3.084 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.492 0.500 4.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.794 -1.807 4.746 1.00 0.00 H new ATOM 69 N ASN A 34 3.272 0.705 2.247 1.00 0.00 N ATOM 70 CA ASN A 34 2.262 -0.362 1.951 1.00 0.00 C ATOM 71 C ASN A 34 0.673 -0.396 1.693 1.00 0.00 C ATOM 72 O ASN A 34 0.496 -0.985 0.632 1.00 0.00 O ATOM 73 CB ASN A 34 2.406 -1.490 3.059 1.00 0.00 C ATOM 74 CG ASN A 34 2.009 -2.955 2.702 1.00 0.00 C ATOM 75 OD1 ASN A 34 0.753 -3.159 2.269 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 2.813 -3.882 2.809 1.00 0.00 N flip ATOM 0 H ASN A 34 3.699 0.679 3.173 1.00 0.00 H new ATOM 0 HA ASN A 34 2.577 -0.334 0.908 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.446 -1.501 3.384 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.807 -1.187 3.917 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.760 -3.700 3.140 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.531 -4.832 2.566 1.00 0.00 H new ATOM 83 N ARG A 35 -0.522 0.074 2.336 1.00 0.00 N ATOM 84 CA ARG A 35 -1.869 -0.267 1.756 1.00 0.00 C ATOM 85 C ARG A 35 -2.044 0.238 0.321 1.00 0.00 C ATOM 86 O ARG A 35 -2.755 -0.388 -0.470 1.00 0.00 O ATOM 87 CB ARG A 35 -3.237 -0.114 2.630 1.00 0.00 C ATOM 88 CG ARG A 35 -4.322 -1.028 1.809 1.00 0.00 C ATOM 89 CD ARG A 35 -3.937 -2.556 1.342 1.00 0.00 C ATOM 90 NE ARG A 35 -4.815 -3.483 2.153 1.00 0.00 N ATOM 91 CZ ARG A 35 -6.039 -3.916 1.798 1.00 0.00 C ATOM 92 NH1 ARG A 35 -6.714 -3.412 0.764 1.00 0.00 N ATOM 93 NH2 ARG A 35 -6.609 -4.891 2.512 1.00 0.00 N ATOM 0 H ARG A 35 -0.544 0.641 3.184 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.771 -1.352 1.783 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.103 -0.471 3.651 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.557 0.926 2.696 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.218 -1.096 2.425 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.594 -0.475 0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.111 -2.691 0.274 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.882 -2.763 1.522 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.447 -3.808 3.047 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.305 -2.665 0.203 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.640 -3.774 0.534 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.117 -5.293 3.310 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.536 -5.233 2.259 1.00 0.00 H new ATOM 107 N LYS A 36 -1.336 1.334 -0.068 1.00 0.00 N ATOM 108 CA LYS A 36 -1.245 1.684 -1.496 1.00 0.00 C ATOM 109 C LYS A 36 -0.782 0.519 -2.422 1.00 0.00 C ATOM 110 O LYS A 36 -1.453 0.259 -3.424 1.00 0.00 O ATOM 111 CB LYS A 36 -0.111 2.792 -1.561 1.00 0.00 C ATOM 112 CG LYS A 36 1.396 2.448 -1.758 1.00 0.00 C ATOM 113 CD LYS A 36 2.341 3.682 -1.680 1.00 0.00 C ATOM 114 CE LYS A 36 2.217 4.673 -2.872 1.00 0.00 C ATOM 115 NZ LYS A 36 3.225 5.787 -2.805 1.00 0.00 N ATOM 0 H LYS A 36 -0.841 1.962 0.565 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.234 1.983 -1.844 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.384 3.468 -2.372 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.181 3.362 -0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.696 1.725 -0.999 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.525 1.965 -2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.137 4.221 -0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.371 3.330 -1.623 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.345 4.128 -3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.213 5.097 -2.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.099 6.418 -3.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.089 6.326 -1.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.185 5.388 -2.821 1.00 0.00 H new ATOM 129 N LEU A 37 0.346 -0.192 -2.089 1.00 0.00 N ATOM 130 CA LEU A 37 1.273 -0.582 -3.186 1.00 0.00 C ATOM 131 C LEU A 37 0.993 -1.689 -4.245 1.00 0.00 C ATOM 132 O LEU A 37 1.174 -1.392 -5.427 1.00 0.00 O ATOM 133 CB LEU A 37 2.752 -1.148 -2.549 1.00 0.00 C ATOM 134 CG LEU A 37 2.999 -2.544 -1.674 1.00 0.00 C ATOM 135 CD1 LEU A 37 3.827 -2.273 -0.395 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.708 -3.310 -1.291 1.00 0.00 C ATOM 0 H LEU A 37 0.614 -0.483 -1.149 1.00 0.00 H new ATOM 0 HA LEU A 37 1.195 0.370 -3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.426 -1.219 -3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.122 -0.341 -1.917 1.00 0.00 H new ATOM 0 HG LEU A 37 3.554 -3.189 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.969 -3.206 0.151 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.798 -1.863 -0.671 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.298 -1.560 0.237 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.970 -4.203 -0.724 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.071 -2.668 -0.683 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.174 -3.598 -2.196 1.00 0.00 H new ATOM 148 N MET A 38 0.613 -2.968 -4.000 1.00 0.00 N ATOM 149 CA MET A 38 -0.320 -3.775 -4.788 1.00 0.00 C ATOM 150 C MET A 38 -1.829 -3.599 -4.626 1.00 0.00 C ATOM 151 O MET A 38 -2.557 -3.403 -5.607 1.00 0.00 O ATOM 152 CB MET A 38 0.032 -5.318 -4.644 1.00 0.00 C ATOM 153 CG MET A 38 1.013 -5.861 -5.711 1.00 0.00 C ATOM 154 SD MET A 38 0.393 -5.730 -7.466 1.00 0.00 S ATOM 155 CE MET A 38 -1.237 -6.603 -7.508 1.00 0.00 C ATOM 0 H MET A 38 0.977 -3.483 -3.198 1.00 0.00 H new ATOM 0 HA MET A 38 -0.146 -3.363 -5.782 1.00 0.00 H new ATOM 0 HB2 MET A 38 0.461 -5.488 -3.656 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.892 -5.894 -4.694 1.00 0.00 H new ATOM 0 HG2 MET A 38 1.955 -5.319 -5.630 1.00 0.00 H new ATOM 0 HG3 MET A 38 1.227 -6.907 -5.491 1.00 0.00 H new ATOM 0 HE1 MET A 38 -1.648 -6.558 -8.516 1.00 0.00 H new ATOM 0 HE2 MET A 38 -1.099 -7.645 -7.219 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.926 -6.122 -6.813 1.00 0.00 H new ATOM 165 N GLU A 39 -2.320 -3.675 -3.361 1.00 0.00 N ATOM 166 CA GLU A 39 -3.701 -3.932 -2.995 1.00 0.00 C ATOM 167 C GLU A 39 -4.666 -2.739 -3.219 1.00 0.00 C ATOM 168 O GLU A 39 -5.836 -3.026 -3.505 1.00 0.00 O ATOM 169 CB GLU A 39 -3.975 -4.930 -1.778 1.00 0.00 C ATOM 170 CG GLU A 39 -2.737 -5.627 -1.121 1.00 0.00 C ATOM 171 CD GLU A 39 -1.816 -4.738 -0.276 1.00 0.00 C ATOM 172 OE1 GLU A 39 -1.272 -3.756 -0.836 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.622 -5.032 0.937 1.00 0.00 O ATOM 0 H GLU A 39 -1.720 -3.550 -2.545 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.037 -4.617 -3.773 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.501 -4.376 -1.000 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.653 -5.709 -2.128 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.098 -6.439 -0.491 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.141 -6.079 -1.913 1.00 0.00 H new ATOM 181 N ILE A 40 -4.262 -1.405 -3.116 1.00 0.00 N ATOM 182 CA ILE A 40 -5.167 -0.328 -3.579 1.00 0.00 C ATOM 183 C ILE A 40 -5.214 -0.274 -5.126 1.00 0.00 C ATOM 184 O ILE A 40 -6.313 -0.294 -5.686 1.00 0.00 O ATOM 185 CB ILE A 40 -4.827 1.051 -2.970 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.238 1.006 -1.377 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.910 2.089 -3.511 1.00 0.00 C ATOM 188 CD1 ILE A 40 -4.824 2.208 -0.492 1.00 0.00 C ATOM 0 H ILE A 40 -3.368 -1.092 -2.737 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.164 -0.577 -3.215 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.786 1.295 -3.183 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.321 0.900 -1.313 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.803 0.105 -0.944 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.703 3.078 -3.102 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.863 2.130 -4.599 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.906 1.770 -3.202 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.161 2.040 0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.739 2.312 -0.504 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.280 3.119 -0.879 1.00 0.00 H new ATOM 200 N ILE A 41 -4.106 -0.257 -5.924 1.00 0.00 N ATOM 201 CA ILE A 41 -3.538 1.068 -6.447 1.00 0.00 C ATOM 202 C ILE A 41 -4.625 1.950 -7.188 1.00 0.00 C ATOM 203 O ILE A 41 -4.574 3.185 -7.134 1.00 0.00 O ATOM 204 CB ILE A 41 -2.299 0.921 -7.428 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.000 0.342 -6.684 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.910 2.239 -8.239 1.00 0.00 C ATOM 207 CD1 ILE A 41 0.054 1.362 -6.159 1.00 0.00 C ATOM 0 H ILE A 41 -3.595 -1.089 -6.219 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.200 1.558 -5.534 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.650 0.201 -8.168 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.338 -0.255 -5.837 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.495 -0.337 -7.372 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.052 2.032 -8.879 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.755 2.551 -8.853 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.657 3.035 -7.539 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.873 0.825 -5.681 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.442 1.947 -6.993 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.414 2.029 -5.435 1.00 0.00 H new HETATM 219 N NH2 A 42 -5.643 1.329 -7.816 1.00 0.00 N TER 220 NH2 A 42