USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 341 LYS NZ :NH3+ -162:sc= -0.197 (180deg=-0.854) USER MOD Single : A 343 ASN : amide:sc= -0.77 K(o=-0.77,f=-0.061) USER MOD Single : A 345 LYS NZ :NH3+ -132:sc= -0.345 (180deg=-2.45!) USER MOD Single : A 347 CYS SG : rot 141:sc= 0.011 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.914 -2.526 -2.125 1.00 0.00 N ATOM 2 CA ILE A 340 -6.347 -1.179 -1.649 1.00 0.00 C ATOM 3 C ILE A 340 -5.174 -0.418 -0.998 1.00 0.00 C ATOM 4 O ILE A 340 -4.856 0.683 -1.428 1.00 0.00 O ATOM 5 CB ILE A 340 -7.637 -1.231 -0.749 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.847 -2.068 -1.309 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.151 0.224 -0.448 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.732 -3.601 -1.190 1.00 0.00 C ATOM 0 HA ILE A 340 -6.647 -0.605 -2.526 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.301 -1.751 0.148 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.751 -1.752 -0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -8.979 -1.816 -2.361 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.044 0.173 0.175 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.375 0.783 0.075 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.391 0.726 -1.385 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.624 -4.066 -1.609 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.853 -3.943 -1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.637 -3.878 -0.140 1.00 0.00 H new ATOM 19 N LYS A 341 -4.550 -0.986 0.074 1.00 0.00 N ATOM 20 CA LYS A 341 -3.375 -0.491 0.803 1.00 0.00 C ATOM 21 C LYS A 341 -2.215 -1.481 0.615 1.00 0.00 C ATOM 22 O LYS A 341 -1.167 -1.097 0.104 1.00 0.00 O ATOM 23 CB LYS A 341 -3.684 -0.169 2.316 1.00 0.00 C ATOM 24 CG LYS A 341 -4.293 1.238 2.586 1.00 0.00 C ATOM 25 CD LYS A 341 -3.347 2.444 2.314 1.00 0.00 C ATOM 26 CE LYS A 341 -2.186 2.627 3.317 1.00 0.00 C ATOM 27 NZ LYS A 341 -1.218 3.588 2.796 1.00 0.00 N ATOM 0 H LYS A 341 -4.890 -1.863 0.468 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.077 0.469 0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -4.372 -0.924 2.698 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -2.760 -0.262 2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -5.185 1.353 1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -4.617 1.281 3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.925 2.333 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.944 3.356 2.308 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.574 2.973 4.275 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.698 1.669 3.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.317 3.483 3.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -1.066 3.413 1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.581 4.553 2.930 1.00 0.00 H new ATOM 41 N GLU A 342 -2.408 -2.787 0.961 1.00 0.00 N ATOM 42 CA GLU A 342 -1.548 -3.987 0.857 1.00 0.00 C ATOM 43 C GLU A 342 -0.722 -4.147 -0.457 1.00 0.00 C ATOM 44 O GLU A 342 0.502 -4.274 -0.413 1.00 0.00 O ATOM 45 CB GLU A 342 -2.416 -5.240 1.257 1.00 0.00 C ATOM 46 CG GLU A 342 -3.616 -5.690 0.347 1.00 0.00 C ATOM 47 CD GLU A 342 -4.379 -4.582 -0.366 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.060 -3.716 0.254 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.224 -4.485 -1.605 1.00 0.00 O ATOM 0 H GLU A 342 -3.301 -3.050 1.378 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.726 -3.869 1.563 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.738 -6.089 1.343 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.818 -5.051 2.253 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.234 -6.380 -0.405 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.321 -6.248 0.963 1.00 0.00 H new ATOM 56 N ASN A 343 -1.379 -3.992 -1.654 1.00 0.00 N ATOM 57 CA ASN A 343 -0.821 -3.948 -3.021 1.00 0.00 C ATOM 58 C ASN A 343 0.205 -2.817 -3.364 1.00 0.00 C ATOM 59 O ASN A 343 0.805 -2.840 -4.439 1.00 0.00 O ATOM 60 CB ASN A 343 -1.997 -4.026 -4.082 1.00 0.00 C ATOM 61 CG ASN A 343 -2.776 -2.723 -4.369 1.00 0.00 C ATOM 62 OD1 ASN A 343 -3.803 -2.406 -3.771 1.00 0.00 O ATOM 63 ND2 ASN A 343 -2.275 -1.935 -5.347 1.00 0.00 N ATOM 0 H ASN A 343 -2.393 -3.888 -1.672 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.185 -4.831 -3.072 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.580 -4.385 -5.023 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.709 -4.778 -3.742 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -2.750 -1.067 -5.596 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -1.423 -2.208 -5.836 1.00 0.00 H new ATOM 70 N LEU A 344 0.396 -1.810 -2.454 1.00 0.00 N ATOM 71 CA LEU A 344 1.337 -0.687 -2.534 1.00 0.00 C ATOM 72 C LEU A 344 2.121 -0.439 -1.215 1.00 0.00 C ATOM 73 O LEU A 344 3.339 -0.263 -1.258 1.00 0.00 O ATOM 74 CB LEU A 344 0.735 0.594 -3.208 1.00 0.00 C ATOM 75 CG LEU A 344 -0.473 1.314 -2.538 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.585 2.759 -3.070 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.820 0.594 -2.744 1.00 0.00 C ATOM 0 H LEU A 344 -0.150 -1.777 -1.593 1.00 0.00 H new ATOM 0 HA LEU A 344 2.110 -1.001 -3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.540 1.323 -3.302 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.433 0.321 -4.219 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.271 1.306 -1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.432 3.256 -2.597 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.331 3.304 -2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.733 2.739 -4.150 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.612 1.155 -2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.036 0.525 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.766 -0.408 -2.319 1.00 0.00 H new ATOM 89 N LYS A 345 1.469 -0.482 -0.012 1.00 0.00 N ATOM 90 CA LYS A 345 2.003 -0.360 1.371 1.00 0.00 C ATOM 91 C LYS A 345 2.973 -1.486 1.810 1.00 0.00 C ATOM 92 O LYS A 345 3.917 -1.247 2.571 1.00 0.00 O ATOM 93 CB LYS A 345 0.813 -0.283 2.409 1.00 0.00 C ATOM 94 CG LYS A 345 1.099 0.341 3.810 1.00 0.00 C ATOM 95 CD LYS A 345 0.698 -0.524 5.034 1.00 0.00 C ATOM 96 CE LYS A 345 1.827 -1.277 5.776 1.00 0.00 C ATOM 97 NZ LYS A 345 2.457 -2.296 4.931 1.00 0.00 N ATOM 0 H LYS A 345 0.458 -0.616 0.008 1.00 0.00 H new ATOM 0 HA LYS A 345 2.590 0.558 1.359 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.006 0.287 1.949 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.440 -1.295 2.565 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.165 0.559 3.878 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.574 1.294 3.876 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.196 0.123 5.753 1.00 0.00 H new ATOM 0 HD3 LYS A 345 -0.035 -1.259 4.701 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.582 -0.564 6.107 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.421 -1.749 6.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.526 -3.190 5.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.883 -2.441 4.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.410 -1.981 4.659 1.00 0.00 H new ATOM 111 N ASP A 346 2.710 -2.759 1.393 1.00 0.00 N ATOM 112 CA ASP A 346 3.512 -3.976 1.608 1.00 0.00 C ATOM 113 C ASP A 346 4.388 -4.377 0.376 1.00 0.00 C ATOM 114 O ASP A 346 5.085 -5.393 0.397 1.00 0.00 O ATOM 115 CB ASP A 346 2.578 -5.129 2.135 1.00 0.00 C ATOM 116 CG ASP A 346 1.949 -4.721 3.461 1.00 0.00 C ATOM 117 OD1 ASP A 346 0.950 -3.945 3.447 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.553 -4.975 4.530 1.00 0.00 O ATOM 0 H ASP A 346 1.866 -2.964 0.859 1.00 0.00 H new ATOM 0 HA ASP A 346 4.254 -3.767 2.378 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.799 -5.341 1.403 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.154 -6.046 2.262 1.00 0.00 H new ATOM 123 N CYS A 347 4.390 -3.535 -0.705 1.00 0.00 N ATOM 124 CA CYS A 347 5.179 -3.595 -1.941 1.00 0.00 C ATOM 125 C CYS A 347 6.274 -2.496 -1.945 1.00 0.00 C ATOM 126 O CYS A 347 7.451 -2.832 -2.063 1.00 0.00 O ATOM 127 CB CYS A 347 4.266 -3.551 -3.210 1.00 0.00 C ATOM 128 SG CYS A 347 3.233 -5.057 -3.387 1.00 0.00 S ATOM 0 H CYS A 347 3.772 -2.724 -0.715 1.00 0.00 H new ATOM 0 HA CYS A 347 5.693 -4.556 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.619 -2.675 -3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.888 -3.435 -4.097 1.00 0.00 H new ATOM 0 HG CYS A 347 2.051 -4.725 -3.814 1.00 0.00 H new ATOM 134 N GLY A 348 5.913 -1.172 -1.810 1.00 0.00 N ATOM 135 CA GLY A 348 6.855 -0.046 -1.668 1.00 0.00 C ATOM 136 C GLY A 348 6.394 1.328 -2.132 1.00 0.00 C ATOM 137 O GLY A 348 7.024 1.912 -3.014 1.00 0.00 O ATOM 0 H GLY A 348 4.938 -0.874 -1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.129 0.030 -0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.763 -0.298 -2.217 1.00 0.00 H new ATOM 141 N LEU A 349 5.297 1.893 -1.536 1.00 0.00 N ATOM 142 CA LEU A 349 4.786 3.264 -1.775 1.00 0.00 C ATOM 143 C LEU A 349 4.328 3.941 -0.454 1.00 0.00 C ATOM 144 O LEU A 349 5.146 4.596 0.197 1.00 0.00 O ATOM 145 CB LEU A 349 3.746 3.326 -2.970 1.00 0.00 C ATOM 146 CG LEU A 349 3.274 4.723 -3.490 1.00 0.00 C ATOM 147 CD1 LEU A 349 4.420 5.712 -3.801 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.367 4.578 -4.734 1.00 0.00 C ATOM 0 H LEU A 349 4.734 1.382 -0.856 1.00 0.00 H new ATOM 0 HA LEU A 349 5.614 3.879 -2.127 1.00 0.00 H new ATOM 0 HB2 LEU A 349 4.181 2.790 -3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.859 2.772 -2.664 1.00 0.00 H new ATOM 0 HG LEU A 349 2.711 5.151 -2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 349 4.002 6.654 -4.156 1.00 0.00 H new ATOM 0 HD12 LEU A 349 5.002 5.891 -2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 349 5.066 5.290 -4.570 1.00 0.00 H new ATOM 0 HD21 LEU A 349 2.054 5.565 -5.073 1.00 0.00 H new ATOM 0 HD22 LEU A 349 2.919 4.079 -5.530 1.00 0.00 H new ATOM 0 HD23 LEU A 349 1.488 3.988 -4.476 1.00 0.00 H new ATOM 160 N PHE A 350 3.026 3.819 -0.027 1.00 0.00 N ATOM 161 CA PHE A 350 2.437 4.439 1.171 1.00 0.00 C ATOM 162 C PHE A 350 1.515 3.458 1.927 1.00 0.00 C ATOM 163 O PHE A 350 1.422 3.559 3.183 1.00 0.00 O ATOM 164 CB PHE A 350 1.701 5.813 0.858 1.00 0.00 C ATOM 165 CG PHE A 350 0.178 5.790 0.686 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.471 4.895 -0.189 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.625 6.657 1.455 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.869 4.819 -0.242 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.025 6.609 1.386 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.648 5.682 0.539 1.00 0.00 C ATOM 0 H PHE A 350 2.347 3.259 -0.543 1.00 0.00 H new ATOM 0 HA PHE A 350 3.271 4.682 1.830 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.936 6.509 1.664 1.00 0.00 H new ATOM 0 HB3 PHE A 350 2.134 6.224 -0.054 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.120 4.257 -0.830 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.152 7.373 2.111 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.346 4.095 -0.885 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.621 7.284 1.983 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.726 5.633 0.489 1.00 0.00 H new TER 180 PHE A 350