USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 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+ 152:sc= -0.787 (180deg=-3.41!) USER MOD Single : A 343 ASN :FLIP amide:sc= -0.375! F(o=-0.88,f=-0.37!) USER MOD Single : A 345 LYS NZ :NH3+ -132:sc= -0.824! (180deg=-2.64!) USER MOD Single : A 347 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.940 -2.545 -2.142 1.00 0.00 N ATOM 2 CA ILE A 340 -6.522 -1.199 -1.844 1.00 0.00 C ATOM 3 C ILE A 340 -5.449 -0.280 -1.223 1.00 0.00 C ATOM 4 O ILE A 340 -5.118 0.748 -1.805 1.00 0.00 O ATOM 5 CB ILE A 340 -7.859 -1.338 -1.026 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.905 -2.355 -1.621 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.528 0.048 -0.767 1.00 0.00 C ATOM 8 CD1 ILE A 340 -9.374 -2.106 -3.070 1.00 0.00 C ATOM 0 HA ILE A 340 -6.821 -0.699 -2.765 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.543 -1.768 -0.075 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.473 -3.354 -1.571 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.783 -2.355 -0.975 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.448 -0.092 -0.200 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.845 0.681 -0.201 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.759 0.524 -1.720 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.091 -2.875 -3.358 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -9.847 -1.126 -3.136 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.516 -2.141 -3.741 1.00 0.00 H new ATOM 19 N LYS A 341 -4.924 -0.629 -0.015 1.00 0.00 N ATOM 20 CA LYS A 341 -3.879 0.059 0.761 1.00 0.00 C ATOM 21 C LYS A 341 -2.607 -0.831 0.829 1.00 0.00 C ATOM 22 O LYS A 341 -1.508 -0.380 0.504 1.00 0.00 O ATOM 23 CB LYS A 341 -4.425 0.471 2.182 1.00 0.00 C ATOM 24 CG LYS A 341 -3.890 1.803 2.783 1.00 0.00 C ATOM 25 CD LYS A 341 -2.408 1.826 3.217 1.00 0.00 C ATOM 26 CE LYS A 341 -1.929 3.180 3.774 1.00 0.00 C ATOM 27 NZ LYS A 341 -0.519 3.073 4.135 1.00 0.00 N ATOM 0 H LYS A 341 -5.253 -1.464 0.469 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.596 0.987 0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.511 0.538 2.122 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.194 -0.333 2.880 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -4.041 2.592 2.047 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -4.502 2.054 3.649 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.252 1.059 3.976 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -1.787 1.559 2.362 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.069 3.964 3.030 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -2.521 3.459 4.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.068 4.007 4.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.436 2.733 5.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -0.047 2.403 3.495 1.00 0.00 H new ATOM 41 N GLU A 342 -2.778 -2.143 1.197 1.00 0.00 N ATOM 42 CA GLU A 342 -1.858 -3.287 1.352 1.00 0.00 C ATOM 43 C GLU A 342 -0.952 -3.592 0.131 1.00 0.00 C ATOM 44 O GLU A 342 0.271 -3.573 0.255 1.00 0.00 O ATOM 45 CB GLU A 342 -2.670 -4.527 1.887 1.00 0.00 C ATOM 46 CG GLU A 342 -3.778 -5.188 0.990 1.00 0.00 C ATOM 47 CD GLU A 342 -4.537 -4.267 0.045 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.269 -3.328 0.470 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.341 -4.414 -1.182 1.00 0.00 O ATOM 0 H GLU A 342 -3.723 -2.452 1.424 1.00 0.00 H new ATOM 0 HA GLU A 342 -1.112 -3.006 2.096 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.948 -5.305 2.135 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -3.146 -4.225 2.820 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.310 -5.973 0.396 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.501 -5.673 1.646 1.00 0.00 H new ATOM 56 N ASN A 343 -1.521 -3.751 -1.112 1.00 0.00 N ATOM 57 CA ASN A 343 -0.856 -3.957 -2.422 1.00 0.00 C ATOM 58 C ASN A 343 0.257 -2.944 -2.851 1.00 0.00 C ATOM 59 O ASN A 343 1.121 -3.271 -3.665 1.00 0.00 O ATOM 60 CB ASN A 343 -1.926 -4.172 -3.565 1.00 0.00 C ATOM 61 CG ASN A 343 -2.662 -2.908 -4.037 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.198 -2.331 -5.166 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.624 -2.414 -3.441 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.535 -3.735 -1.217 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.277 -4.866 -2.262 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.427 -4.622 -4.424 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.666 -4.891 -3.214 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -3.974 -2.850 -2.588 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.068 -1.570 -3.802 1.00 0.00 H new ATOM 70 N LEU A 344 0.216 -1.695 -2.302 1.00 0.00 N ATOM 71 CA LEU A 344 1.178 -0.603 -2.444 1.00 0.00 C ATOM 72 C LEU A 344 1.976 -0.301 -1.149 1.00 0.00 C ATOM 73 O LEU A 344 3.159 0.035 -1.238 1.00 0.00 O ATOM 74 CB LEU A 344 0.588 0.662 -3.148 1.00 0.00 C ATOM 75 CG LEU A 344 -0.604 1.426 -2.504 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.669 2.877 -3.033 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.962 0.729 -2.720 1.00 0.00 C ATOM 0 H LEU A 344 -0.562 -1.422 -1.702 1.00 0.00 H new ATOM 0 HA LEU A 344 1.930 -0.974 -3.140 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.403 1.376 -3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.277 0.361 -4.148 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.416 1.432 -1.430 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.509 3.395 -2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.257 3.396 -2.787 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.801 2.864 -4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.750 1.314 -2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.163 0.647 -3.788 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.934 -0.267 -2.279 1.00 0.00 H new ATOM 89 N LYS A 345 1.386 -0.457 0.081 1.00 0.00 N ATOM 90 CA LYS A 345 2.011 -0.427 1.427 1.00 0.00 C ATOM 91 C LYS A 345 3.056 -1.544 1.686 1.00 0.00 C ATOM 92 O LYS A 345 4.046 -1.329 2.389 1.00 0.00 O ATOM 93 CB LYS A 345 0.892 -0.477 2.536 1.00 0.00 C ATOM 94 CG LYS A 345 1.269 -0.139 4.014 1.00 0.00 C ATOM 95 CD LYS A 345 1.098 -1.276 5.063 1.00 0.00 C ATOM 96 CE LYS A 345 2.373 -1.913 5.677 1.00 0.00 C ATOM 97 NZ LYS A 345 3.061 -2.768 4.702 1.00 0.00 N ATOM 0 H LYS A 345 0.381 -0.619 0.150 1.00 0.00 H new ATOM 0 HA LYS A 345 2.566 0.510 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.100 0.209 2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.466 -1.480 2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.309 0.186 4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.664 0.710 4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.496 -0.884 5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.520 -2.074 4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 345 3.048 -1.127 6.016 1.00 0.00 H new ATOM 0 HE3 LYS A 345 2.103 -2.501 6.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 3.289 -3.682 5.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 2.443 -2.924 3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.939 -2.304 4.392 1.00 0.00 H new ATOM 111 N ASP A 346 2.810 -2.778 1.167 1.00 0.00 N ATOM 112 CA ASP A 346 3.671 -3.971 1.163 1.00 0.00 C ATOM 113 C ASP A 346 4.510 -4.144 -0.153 1.00 0.00 C ATOM 114 O ASP A 346 5.208 -5.142 -0.340 1.00 0.00 O ATOM 115 CB ASP A 346 2.824 -5.221 1.602 1.00 0.00 C ATOM 116 CG ASP A 346 2.377 -5.028 3.041 1.00 0.00 C ATOM 117 OD1 ASP A 346 1.365 -4.311 3.287 1.00 0.00 O ATOM 118 OD2 ASP A 346 3.149 -5.394 3.963 1.00 0.00 O ATOM 0 H ASP A 346 1.923 -2.969 0.702 1.00 0.00 H new ATOM 0 HA ASP A 346 4.459 -3.845 1.906 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.958 -5.338 0.950 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.418 -6.131 1.510 1.00 0.00 H new ATOM 123 N CYS A 347 4.494 -3.107 -1.055 1.00 0.00 N ATOM 124 CA CYS A 347 5.328 -2.872 -2.235 1.00 0.00 C ATOM 125 C CYS A 347 6.379 -1.768 -1.924 1.00 0.00 C ATOM 126 O CYS A 347 7.578 -2.022 -2.011 1.00 0.00 O ATOM 127 CB CYS A 347 4.467 -2.549 -3.503 1.00 0.00 C ATOM 128 SG CYS A 347 5.376 -2.652 -5.100 1.00 0.00 S ATOM 0 H CYS A 347 3.819 -2.351 -0.941 1.00 0.00 H new ATOM 0 HA CYS A 347 5.867 -3.789 -2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.623 -3.238 -3.537 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.056 -1.545 -3.399 1.00 0.00 H new ATOM 0 HG CYS A 347 4.568 -2.368 -6.078 1.00 0.00 H new ATOM 134 N GLY A 348 5.928 -0.522 -1.543 1.00 0.00 N ATOM 135 CA GLY A 348 6.758 0.602 -1.081 1.00 0.00 C ATOM 136 C GLY A 348 6.324 1.984 -1.517 1.00 0.00 C ATOM 137 O GLY A 348 7.161 2.753 -1.985 1.00 0.00 O ATOM 0 H GLY A 348 4.936 -0.287 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 348 6.786 0.581 0.008 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.778 0.439 -1.429 1.00 0.00 H new ATOM 141 N LEU A 349 5.012 2.345 -1.380 1.00 0.00 N ATOM 142 CA LEU A 349 4.436 3.665 -1.713 1.00 0.00 C ATOM 143 C LEU A 349 3.953 4.479 -0.491 1.00 0.00 C ATOM 144 O LEU A 349 4.569 5.501 -0.179 1.00 0.00 O ATOM 145 CB LEU A 349 3.359 3.623 -2.860 1.00 0.00 C ATOM 146 CG LEU A 349 3.821 3.107 -4.265 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.665 3.146 -5.290 1.00 0.00 C ATOM 148 CD2 LEU A 349 5.045 3.860 -4.841 1.00 0.00 C ATOM 0 H LEU A 349 4.312 1.696 -1.022 1.00 0.00 H new ATOM 0 HA LEU A 349 5.286 4.216 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 349 2.534 2.994 -2.525 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.961 4.630 -2.985 1.00 0.00 H new ATOM 0 HG LEU A 349 4.130 2.076 -4.095 1.00 0.00 H new ATOM 0 HD11 LEU A 349 3.021 2.781 -6.254 1.00 0.00 H new ATOM 0 HD12 LEU A 349 1.848 2.514 -4.942 1.00 0.00 H new ATOM 0 HD13 LEU A 349 2.309 4.171 -5.399 1.00 0.00 H new ATOM 0 HD21 LEU A 349 5.303 3.444 -5.815 1.00 0.00 H new ATOM 0 HD22 LEU A 349 4.803 4.917 -4.950 1.00 0.00 H new ATOM 0 HD23 LEU A 349 5.892 3.750 -4.164 1.00 0.00 H new ATOM 160 N PHE A 350 2.841 4.079 0.208 1.00 0.00 N ATOM 161 CA PHE A 350 2.257 4.805 1.350 1.00 0.00 C ATOM 162 C PHE A 350 1.766 3.891 2.501 1.00 0.00 C ATOM 163 O PHE A 350 1.703 4.387 3.664 1.00 0.00 O ATOM 164 CB PHE A 350 1.129 5.821 0.933 1.00 0.00 C ATOM 165 CG PHE A 350 -0.294 5.312 0.688 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.613 4.000 0.262 1.00 0.00 C ATOM 167 CD2 PHE A 350 -1.359 6.215 0.891 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.943 3.604 0.093 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.690 5.822 0.698 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.982 4.516 0.301 1.00 0.00 C ATOM 0 H PHE A 350 2.330 3.227 -0.023 1.00 0.00 H new ATOM 0 HA PHE A 350 3.096 5.381 1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.073 6.584 1.710 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.459 6.319 0.021 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.182 3.296 0.065 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -1.144 7.227 1.201 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.169 2.589 -0.199 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -3.490 6.530 0.856 1.00 0.00 H new ATOM 0 HZ PHE A 350 -4.008 4.211 0.155 1.00 0.00 H new TER 180 PHE A 350