USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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= -0.0936 X(o=-0.094,f=-0.094) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.587 (180deg=-0.587) USER MOD Single : A 34 ASN :FLIP amide:sc= -2.21! C(o=-5!,f=-2.2!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -178:sc= 0 (180deg=-0.0108) USER MOD ----------------------------------------------------------------- ATOM 4 N GLU A 30 5.483 2.395 7.039 1.00 0.00 N ATOM 5 CA GLU A 30 5.279 1.149 6.299 1.00 0.00 C ATOM 6 C GLU A 30 3.872 0.558 6.230 1.00 0.00 C ATOM 7 O GLU A 30 3.544 0.001 5.189 1.00 0.00 O ATOM 8 CB GLU A 30 6.368 0.079 6.604 1.00 0.00 C ATOM 9 CG GLU A 30 6.461 -1.105 5.576 1.00 0.00 C ATOM 10 CD GLU A 30 6.554 -0.839 4.078 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.917 -1.542 3.294 1.00 0.00 O ATOM 0 HA GLU A 30 5.407 1.497 5.274 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.337 0.575 6.648 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.177 -0.336 7.593 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.334 -1.698 5.850 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.586 -1.735 5.735 1.00 0.00 H new ATOM 19 N ALA A 31 3.001 0.698 7.271 1.00 0.00 N ATOM 20 CA ALA A 31 1.577 0.332 7.187 1.00 0.00 C ATOM 21 C ALA A 31 0.825 1.058 6.007 1.00 0.00 C ATOM 22 O ALA A 31 -0.053 0.458 5.412 1.00 0.00 O ATOM 23 CB ALA A 31 0.836 0.594 8.499 1.00 0.00 C ATOM 0 H ALA A 31 3.276 1.066 8.182 1.00 0.00 H new ATOM 0 HA ALA A 31 1.570 -0.739 6.985 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.210 0.309 8.389 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.290 0.007 9.297 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.899 1.653 8.747 1.00 0.00 H new ATOM 29 N HIS A 32 1.158 2.353 5.643 1.00 0.00 N ATOM 30 CA HIS A 32 0.797 3.114 4.377 1.00 0.00 C ATOM 31 C HIS A 32 1.367 2.632 3.054 1.00 0.00 C ATOM 32 O HIS A 32 0.606 2.477 2.112 1.00 0.00 O ATOM 33 CB HIS A 32 1.065 4.658 4.503 1.00 0.00 C ATOM 34 CG HIS A 32 0.788 5.260 5.865 1.00 0.00 C ATOM 35 ND1 HIS A 32 -0.471 5.422 6.391 1.00 0.00 N ATOM 36 CD2 HIS A 32 1.665 5.691 6.803 1.00 0.00 C ATOM 37 CE1 HIS A 32 -0.363 5.936 7.614 1.00 0.00 C ATOM 38 NE2 HIS A 32 0.926 6.102 7.885 1.00 0.00 N ATOM 0 H HIS A 32 1.722 2.931 6.266 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.268 2.890 4.320 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.107 4.850 4.245 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.453 5.176 3.765 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.741 5.708 6.716 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.184 6.177 8.273 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.306 6.474 8.755 1.00 0.00 H new ATOM 47 N LYS A 33 2.677 2.329 2.934 1.00 0.00 N ATOM 48 CA LYS A 33 3.382 1.635 1.806 1.00 0.00 C ATOM 49 C LYS A 33 2.662 0.307 1.631 1.00 0.00 C ATOM 50 O LYS A 33 2.211 0.000 0.541 1.00 0.00 O ATOM 51 CB LYS A 33 4.961 1.432 1.881 1.00 0.00 C ATOM 52 CG LYS A 33 5.850 2.610 2.586 1.00 0.00 C ATOM 53 CD LYS A 33 6.978 2.625 3.809 1.00 0.00 C ATOM 54 CE LYS A 33 7.881 1.348 3.994 1.00 0.00 C ATOM 55 NZ LYS A 33 7.305 0.121 3.510 1.00 0.00 N ATOM 0 H LYS A 33 3.332 2.578 3.676 1.00 0.00 H new ATOM 0 HA LYS A 33 3.323 2.308 0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.154 0.502 2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.330 1.298 0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.377 3.067 1.748 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.101 3.328 2.922 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.636 3.479 3.647 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.452 2.801 4.747 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.829 1.514 3.481 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.108 1.232 5.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.969 -0.663 3.674 1.00 0.00 H new ATOM 69 N ASN A 34 2.410 -0.462 2.699 1.00 0.00 N ATOM 70 CA ASN A 34 1.275 -1.332 2.932 1.00 0.00 C ATOM 71 C ASN A 34 -0.313 -1.349 2.962 1.00 0.00 C ATOM 72 O ASN A 34 -0.741 -2.490 2.717 1.00 0.00 O ATOM 73 CB ASN A 34 2.027 -2.410 3.754 1.00 0.00 C ATOM 74 CG ASN A 34 2.890 -3.365 2.908 1.00 0.00 C ATOM 75 OD1 ASN A 34 3.757 -2.872 1.995 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 2.722 -4.584 2.992 1.00 0.00 N flip ATOM 0 H ASN A 34 3.060 -0.485 3.485 1.00 0.00 H new ATOM 0 HA ASN A 34 0.670 -1.094 2.057 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.665 -1.913 4.485 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.299 -2.997 4.314 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.070 -4.963 3.678 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.236 -5.213 2.375 1.00 0.00 H new ATOM 83 N ARG A 35 -1.322 -0.369 3.214 1.00 0.00 N ATOM 84 CA ARG A 35 -2.437 -0.350 2.234 1.00 0.00 C ATOM 85 C ARG A 35 -2.186 0.263 0.844 1.00 0.00 C ATOM 86 O ARG A 35 -2.843 -0.220 -0.087 1.00 0.00 O ATOM 87 CB ARG A 35 -3.969 -0.635 2.749 1.00 0.00 C ATOM 88 CG ARG A 35 -4.750 -1.511 1.601 1.00 0.00 C ATOM 89 CD ARG A 35 -4.082 -2.731 0.729 1.00 0.00 C ATOM 90 NE ARG A 35 -4.031 -3.972 1.543 1.00 0.00 N ATOM 91 CZ ARG A 35 -5.001 -4.892 1.585 1.00 0.00 C ATOM 92 NH1 ARG A 35 -6.306 -4.639 1.531 1.00 0.00 N ATOM 93 NH2 ARG A 35 -4.562 -6.143 1.666 1.00 0.00 N ATOM 0 H ARG A 35 -1.355 0.304 3.980 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.343 -1.379 1.888 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.956 -1.176 3.695 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.490 0.306 2.927 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.623 -1.939 2.094 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.117 -0.789 0.872 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.665 -2.904 -0.175 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.077 -2.453 0.412 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.198 -4.134 2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.636 -3.677 1.451 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.976 -5.407 1.570 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.560 -6.331 1.691 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.227 -6.915 1.703 1.00 0.00 H new ATOM 107 N LYS A 36 -1.261 1.267 0.580 1.00 0.00 N ATOM 108 CA LYS A 36 -1.120 1.602 -0.880 1.00 0.00 C ATOM 109 C LYS A 36 -0.760 0.455 -1.906 1.00 0.00 C ATOM 110 O LYS A 36 -1.431 0.313 -2.931 1.00 0.00 O ATOM 111 CB LYS A 36 -0.079 2.721 -1.249 1.00 0.00 C ATOM 112 CG LYS A 36 1.323 2.819 -0.608 1.00 0.00 C ATOM 113 CD LYS A 36 1.609 4.235 -0.012 1.00 0.00 C ATOM 114 CE LYS A 36 1.725 5.374 -1.065 1.00 0.00 C ATOM 115 NZ LYS A 36 2.001 6.712 -0.441 1.00 0.00 N ATOM 0 H LYS A 36 -0.688 1.782 1.248 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.159 1.911 -0.993 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.079 2.652 -2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.572 3.675 -1.059 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.412 2.071 0.180 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.079 2.584 -1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.813 4.487 0.689 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.536 4.193 0.560 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.522 5.134 -1.768 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.800 5.429 -1.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.069 7.435 -1.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.228 6.957 0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.897 6.672 0.085 1.00 0.00 H new ATOM 129 N LEU A 37 0.299 -0.350 -1.673 1.00 0.00 N ATOM 130 CA LEU A 37 1.309 -0.379 -2.757 1.00 0.00 C ATOM 131 C LEU A 37 1.188 -0.987 -4.204 1.00 0.00 C ATOM 132 O LEU A 37 1.423 -0.257 -5.162 1.00 0.00 O ATOM 133 CB LEU A 37 2.506 -1.370 -2.122 1.00 0.00 C ATOM 134 CG LEU A 37 2.248 -2.904 -1.559 1.00 0.00 C ATOM 135 CD1 LEU A 37 1.683 -2.863 -0.149 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.208 -3.823 -2.206 1.00 0.00 C ATOM 0 H LEU A 37 0.472 -0.926 -0.849 1.00 0.00 H new ATOM 0 HA LEU A 37 1.360 0.689 -2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.269 -1.456 -2.896 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.951 -0.815 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 37 3.247 -3.299 -1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.519 -3.880 0.207 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.388 -2.357 0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.736 -2.322 -0.152 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.197 -4.782 -1.687 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.223 -3.362 -2.138 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.463 -3.980 -3.254 1.00 0.00 H new ATOM 148 N MET A 38 0.807 -2.241 -4.487 1.00 0.00 N ATOM 149 CA MET A 38 -0.150 -2.817 -5.409 1.00 0.00 C ATOM 150 C MET A 38 -1.582 -2.699 -4.892 1.00 0.00 C ATOM 151 O MET A 38 -2.506 -2.322 -5.611 1.00 0.00 O ATOM 152 CB MET A 38 0.255 -4.302 -5.753 1.00 0.00 C ATOM 153 CG MET A 38 -0.678 -5.210 -6.621 1.00 0.00 C ATOM 154 SD MET A 38 -2.143 -5.939 -5.723 1.00 0.00 S ATOM 155 CE MET A 38 -1.471 -6.984 -4.353 1.00 0.00 C ATOM 0 H MET A 38 1.255 -2.998 -3.971 1.00 0.00 H new ATOM 0 HA MET A 38 -0.125 -2.245 -6.337 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.220 -4.261 -6.257 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.412 -4.818 -4.806 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.044 -4.625 -7.464 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.083 -6.025 -7.033 1.00 0.00 H new ATOM 0 HE1 MET A 38 -2.295 -7.460 -3.821 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.816 -7.750 -4.768 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.906 -6.358 -3.662 1.00 0.00 H new ATOM 165 N GLU A 39 -1.744 -3.084 -3.604 1.00 0.00 N ATOM 166 CA GLU A 39 -2.973 -3.460 -2.928 1.00 0.00 C ATOM 167 C GLU A 39 -4.110 -2.374 -2.927 1.00 0.00 C ATOM 168 O GLU A 39 -5.247 -2.774 -3.191 1.00 0.00 O ATOM 169 CB GLU A 39 -2.926 -4.577 -1.791 1.00 0.00 C ATOM 170 CG GLU A 39 -1.675 -4.595 -0.889 1.00 0.00 C ATOM 171 CD GLU A 39 -1.569 -5.806 0.030 1.00 0.00 C ATOM 172 OE1 GLU A 39 -0.998 -6.832 -0.411 1.00 0.00 O ATOM 173 OE2 GLU A 39 -2.047 -5.733 1.193 1.00 0.00 O ATOM 0 H GLU A 39 -0.943 -3.138 -2.974 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.407 -4.168 -3.634 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.802 -4.452 -1.155 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.015 -5.553 -2.269 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.788 -4.557 -1.521 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.671 -3.692 -0.279 1.00 0.00 H new ATOM 181 N ILE A 40 -3.904 -1.020 -2.677 1.00 0.00 N ATOM 182 CA ILE A 40 -4.783 0.034 -3.273 1.00 0.00 C ATOM 183 C ILE A 40 -4.489 0.285 -4.777 1.00 0.00 C ATOM 184 O ILE A 40 -5.433 0.289 -5.574 1.00 0.00 O ATOM 185 CB ILE A 40 -4.666 1.431 -2.561 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.157 1.361 -1.057 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.633 2.453 -3.244 1.00 0.00 C ATOM 188 CD1 ILE A 40 -4.843 2.569 -0.112 1.00 0.00 C ATOM 0 H ILE A 40 -3.157 -0.659 -2.084 1.00 0.00 H new ATOM 0 HA ILE A 40 -5.785 -0.373 -3.135 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.618 1.723 -2.624 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.238 1.220 -1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.724 0.467 -0.608 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.550 3.420 -2.748 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.366 2.560 -4.295 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.659 2.092 -3.165 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.244 2.368 0.881 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.764 2.708 -0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.302 3.473 -0.512 1.00 0.00 H new ATOM 200 N ILE A 41 -3.202 0.509 -5.187 1.00 0.00 N ATOM 201 CA ILE A 41 -2.835 1.200 -6.483 1.00 0.00 C ATOM 202 C ILE A 41 -3.382 0.449 -7.767 1.00 0.00 C ATOM 203 O ILE A 41 -3.548 1.039 -8.842 1.00 0.00 O ATOM 204 CB ILE A 41 -1.324 1.653 -6.555 1.00 0.00 C ATOM 205 CG1 ILE A 41 -0.969 2.678 -5.414 1.00 0.00 C ATOM 206 CG2 ILE A 41 -0.945 2.246 -7.956 1.00 0.00 C ATOM 207 CD1 ILE A 41 0.529 2.983 -5.197 1.00 0.00 C ATOM 0 H ILE A 41 -2.391 0.222 -4.640 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.378 2.145 -6.483 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.730 0.752 -6.405 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.480 3.617 -5.629 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.378 2.300 -4.477 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.104 2.542 -7.954 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.107 1.492 -8.726 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.568 3.116 -8.163 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.640 3.702 -4.385 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.054 2.063 -4.942 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.951 3.400 -6.111 1.00 0.00 H new