USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 110 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 Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 12 -2.752 -7.490 1.223 1.00 0.00 N ATOM 15 CA ARG A 12 -1.696 -7.893 2.192 1.00 0.00 C ATOM 16 C ARG A 12 -0.468 -6.936 2.224 1.00 0.00 C ATOM 17 O ARG A 12 -0.616 -5.724 2.380 1.00 0.00 O ATOM 18 CB ARG A 12 -1.435 -9.454 2.208 1.00 0.00 C ATOM 19 CG ARG A 12 -1.236 -10.219 0.871 1.00 0.00 C ATOM 20 CD ARG A 12 0.029 -9.868 0.065 1.00 0.00 C ATOM 21 NE ARG A 12 0.109 -10.647 -1.196 1.00 0.00 N ATOM 22 CZ ARG A 12 1.052 -10.464 -2.143 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.035 -9.569 -2.052 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.000 -11.217 -3.225 1.00 0.00 N ATOM 0 HA ARG A 12 -2.091 -7.730 3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.548 -9.629 2.817 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.274 -9.918 2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.218 -11.287 1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.106 -10.036 0.240 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.030 -8.802 -0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.913 -10.065 0.671 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.595 -11.368 -1.357 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.106 -8.971 -1.229 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.717 -9.482 -2.806 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.261 -11.913 -3.327 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.698 -11.103 -3.960 1.00 0.00 H new ATOM 38 N ALA A 13 0.731 -7.516 2.166 1.00 0.00 N ATOM 39 CA ALA A 13 2.031 -6.858 2.389 1.00 0.00 C ATOM 40 C ALA A 13 2.468 -5.725 1.428 1.00 0.00 C ATOM 41 O ALA A 13 2.722 -4.591 1.846 1.00 0.00 O ATOM 42 CB ALA A 13 2.992 -8.051 2.183 1.00 0.00 C ATOM 0 H ALA A 13 0.834 -8.508 1.952 1.00 0.00 H new ATOM 0 HA ALA A 13 2.008 -6.342 3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.021 -7.717 2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.765 -8.831 2.910 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.869 -8.448 1.175 1.00 0.00 H new ATOM 48 N LEU A 14 2.548 -6.087 0.138 1.00 0.00 N ATOM 49 CA LEU A 14 2.936 -5.174 -0.955 1.00 0.00 C ATOM 50 C LEU A 14 1.854 -4.128 -1.276 1.00 0.00 C ATOM 51 O LEU A 14 2.192 -2.970 -1.498 1.00 0.00 O ATOM 52 CB LEU A 14 3.341 -6.057 -2.183 1.00 0.00 C ATOM 53 CG LEU A 14 4.286 -5.432 -3.241 1.00 0.00 C ATOM 54 CD1 LEU A 14 3.586 -4.503 -4.252 1.00 0.00 C ATOM 55 CD2 LEU A 14 5.473 -4.742 -2.553 1.00 0.00 C ATOM 0 H LEU A 14 2.343 -7.034 -0.182 1.00 0.00 H new ATOM 0 HA LEU A 14 3.789 -4.568 -0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.815 -6.962 -1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.427 -6.365 -2.690 1.00 0.00 H new ATOM 0 HG LEU A 14 4.657 -6.259 -3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.321 -4.110 -4.955 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.827 -5.064 -4.797 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.114 -3.677 -3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.129 -4.307 -3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.105 -3.955 -1.895 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.029 -5.474 -1.967 1.00 0.00 H new ATOM 67 N ILE A 15 0.586 -4.563 -1.205 1.00 0.00 N ATOM 68 CA ILE A 15 -0.625 -3.733 -1.106 1.00 0.00 C ATOM 69 C ILE A 15 -0.527 -2.636 0.019 1.00 0.00 C ATOM 70 O ILE A 15 -0.749 -1.471 -0.281 1.00 0.00 O ATOM 71 CB ILE A 15 -1.818 -4.751 -0.960 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.944 -5.757 -2.170 1.00 0.00 C ATOM 73 CG2 ILE A 15 -3.172 -4.007 -0.794 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.251 -7.121 -1.964 1.00 0.00 C ATOM 0 H ILE A 15 0.366 -5.559 -1.216 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.778 -3.118 -1.993 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.588 -5.331 -0.066 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.002 -5.931 -2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.526 -5.285 -3.059 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.977 -4.735 -0.695 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.137 -3.382 0.098 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.353 -3.382 -1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.395 -7.740 -2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.185 -6.966 -1.799 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.683 -7.622 -1.098 1.00 0.00 H new ATOM 86 N LYS A 16 -0.211 -2.981 1.275 1.00 0.00 N ATOM 87 CA LYS A 16 -0.083 -2.000 2.400 1.00 0.00 C ATOM 88 C LYS A 16 1.172 -1.085 2.399 1.00 0.00 C ATOM 89 O LYS A 16 1.052 0.056 2.845 1.00 0.00 O ATOM 90 CB LYS A 16 -0.407 -2.719 3.734 1.00 0.00 C ATOM 91 CG LYS A 16 -1.918 -2.945 4.052 1.00 0.00 C ATOM 92 CD LYS A 16 -2.922 -3.125 2.870 1.00 0.00 C ATOM 93 CE LYS A 16 -4.377 -3.413 3.288 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.557 -4.759 3.867 1.00 0.00 N ATOM 0 H LYS A 16 -0.034 -3.945 1.556 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.834 -1.226 2.240 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.090 -3.689 3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.031 -2.142 4.548 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.992 -3.830 4.684 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.259 -2.098 4.647 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.907 -2.222 2.260 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.573 -3.942 2.238 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.695 -2.666 4.015 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.026 -3.308 2.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.555 -4.894 4.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.282 -5.478 3.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.961 -4.855 4.714 1.00 0.00 H new ATOM 108 N ARG A 17 2.343 -1.532 1.905 1.00 0.00 N ATOM 109 CA ARG A 17 3.458 -0.610 1.522 1.00 0.00 C ATOM 110 C ARG A 17 3.111 0.349 0.314 1.00 0.00 C ATOM 111 O ARG A 17 3.397 1.553 0.385 1.00 0.00 O ATOM 112 CB ARG A 17 4.718 -1.490 1.306 1.00 0.00 C ATOM 113 CG ARG A 17 6.076 -0.768 1.140 1.00 0.00 C ATOM 114 CD ARG A 17 6.334 -0.266 -0.291 1.00 0.00 C ATOM 115 NE ARG A 17 7.684 0.337 -0.429 1.00 0.00 N ATOM 116 CZ ARG A 17 8.082 1.080 -1.483 1.00 0.00 C ATOM 117 NH1 ARG A 17 7.312 1.353 -2.535 1.00 0.00 N ATOM 118 NH2 ARG A 17 9.309 1.566 -1.471 1.00 0.00 N ATOM 0 H ARG A 17 2.552 -2.519 1.758 1.00 0.00 H new ATOM 0 HA ARG A 17 3.647 0.104 2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.801 -2.171 2.153 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.552 -2.102 0.419 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.115 0.078 1.826 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.878 -1.448 1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.233 -1.096 -0.991 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.577 0.471 -0.559 1.00 0.00 H new ATOM 0 HE ARG A 17 8.355 0.179 0.323 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.359 0.993 -2.576 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.676 1.922 -3.299 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.925 1.376 -0.681 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.641 2.132 -2.252 1.00 0.00 H new ATOM 132 N ILE A 18 2.473 -0.141 -0.780 1.00 0.00 N ATOM 133 CA ILE A 18 1.901 0.759 -1.836 1.00 0.00 C ATOM 134 C ILE A 18 0.838 1.740 -1.260 1.00 0.00 C ATOM 135 O ILE A 18 1.022 2.921 -1.510 1.00 0.00 O ATOM 136 CB ILE A 18 1.521 0.116 -3.221 1.00 0.00 C ATOM 137 CG1 ILE A 18 0.434 -0.986 -3.176 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.789 -0.399 -3.951 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.053 -0.549 -3.230 1.00 0.00 C ATOM 0 H ILE A 18 2.339 -1.136 -0.960 1.00 0.00 H new ATOM 0 HA ILE A 18 2.760 1.357 -2.142 1.00 0.00 H new ATOM 0 HB ILE A 18 1.063 0.930 -3.783 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.612 -1.664 -4.010 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.580 -1.561 -2.261 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.505 -0.840 -4.906 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.472 0.432 -4.124 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.282 -1.152 -3.336 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.693 -1.430 -3.190 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.273 0.098 -2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.240 -0.007 -4.157 1.00 0.00 H new ATOM 151 N GLN A 19 -0.159 1.346 -0.426 1.00 0.00 N ATOM 152 CA GLN A 19 -1.049 2.329 0.281 1.00 0.00 C ATOM 153 C GLN A 19 -0.337 3.273 1.302 1.00 0.00 C ATOM 154 O GLN A 19 -0.721 4.434 1.440 1.00 0.00 O ATOM 155 CB GLN A 19 -2.330 1.784 0.963 1.00 0.00 C ATOM 156 CG GLN A 19 -3.131 0.679 0.251 1.00 0.00 C ATOM 157 CD GLN A 19 -4.535 0.458 0.833 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.700 -0.118 1.908 1.00 0.00 O ATOM 159 NE2 GLN A 19 -5.572 0.896 0.138 1.00 0.00 N ATOM 0 H GLN A 19 -0.372 0.370 -0.222 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.361 2.895 -0.597 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.047 1.407 1.946 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.002 2.627 1.127 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.221 0.932 -0.805 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.573 -0.256 0.308 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.425 1.372 -0.752 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.518 0.757 0.492 1.00 0.00 H new ATOM 168 N ALA A 20 0.728 2.815 1.982 1.00 0.00 N ATOM 169 CA ALA A 20 1.682 3.722 2.689 1.00 0.00 C ATOM 170 C ALA A 20 2.159 4.947 1.814 1.00 0.00 C ATOM 171 O ALA A 20 2.076 6.085 2.280 1.00 0.00 O ATOM 172 CB ALA A 20 2.864 2.875 3.221 1.00 0.00 C ATOM 0 H ALA A 20 0.960 1.825 2.064 1.00 0.00 H new ATOM 0 HA ALA A 20 1.159 4.185 3.526 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.571 3.522 3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.489 2.120 3.911 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.366 2.386 2.386 1.00 0.00 H new ATOM 178 N MET A 21 2.559 4.717 0.545 1.00 0.00 N ATOM 179 CA MET A 21 2.642 5.791 -0.502 1.00 0.00 C ATOM 180 C MET A 21 1.324 6.372 -1.202 1.00 0.00 C ATOM 181 O MET A 21 1.291 7.571 -1.490 1.00 0.00 O ATOM 182 CB MET A 21 3.633 5.315 -1.609 1.00 0.00 C ATOM 183 CG MET A 21 5.090 5.051 -1.167 1.00 0.00 C ATOM 184 SD MET A 21 5.826 6.519 -0.404 1.00 0.00 S ATOM 185 CE MET A 21 6.247 7.525 -1.843 1.00 0.00 C ATOM 0 H MET A 21 2.834 3.795 0.207 1.00 0.00 H new ATOM 0 HA MET A 21 2.960 6.651 0.087 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.239 4.398 -2.048 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.647 6.066 -2.399 1.00 0.00 H new ATOM 0 HG2 MET A 21 5.113 4.222 -0.460 1.00 0.00 H new ATOM 0 HG3 MET A 21 5.685 4.751 -2.030 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.707 8.456 -1.514 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.946 6.979 -2.477 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.342 7.748 -2.409 1.00 0.00 H new ATOM 195 N ILE A 22 0.280 5.552 -1.495 1.00 0.00 N ATOM 196 CA ILE A 22 -0.908 5.928 -2.350 1.00 0.00 C ATOM 197 C ILE A 22 -1.961 6.960 -1.799 1.00 0.00 C ATOM 198 O ILE A 22 -2.035 8.054 -2.374 1.00 0.00 O ATOM 199 CB ILE A 22 -1.336 4.615 -3.183 1.00 0.00 C ATOM 200 CG1 ILE A 22 -0.510 4.429 -4.508 1.00 0.00 C ATOM 201 CG2 ILE A 22 -2.806 4.407 -3.627 1.00 0.00 C ATOM 202 CD1 ILE A 22 0.977 4.105 -4.374 1.00 0.00 C ATOM 0 H ILE A 22 0.227 4.595 -1.145 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.634 6.681 -3.089 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.133 3.891 -2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.977 3.632 -5.086 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.603 5.344 -5.093 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.892 3.468 -4.174 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.450 4.375 -2.748 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.111 5.231 -4.272 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.418 4.004 -5.366 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.477 4.909 -3.834 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.098 3.170 -3.827 1.00 0.00 H new