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= -0.5 (180deg=-2.94!) USER MOD Single : A 343 ASN :FLIP amide:sc=-0.00676! F(o=-0.94,f=-0.0068!) USER MOD Single : A 345 LYS NZ :NH3+ -140:sc= -0.367! (180deg=-2.22!) USER MOD Single : A 347 CYS SG : rot 136:sc= 0.0561 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -6.013 -2.571 -2.356 1.00 0.00 N ATOM 2 CA ILE A 340 -6.491 -1.196 -2.024 1.00 0.00 C ATOM 3 C ILE A 340 -5.337 -0.333 -1.471 1.00 0.00 C ATOM 4 O ILE A 340 -4.961 0.658 -2.095 1.00 0.00 O ATOM 5 CB ILE A 340 -7.801 -1.275 -1.150 1.00 0.00 C ATOM 6 CG1 ILE A 340 -9.054 -1.847 -1.911 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.202 0.106 -0.518 1.00 0.00 C ATOM 8 CD1 ILE A 340 -9.008 -3.314 -2.381 1.00 0.00 C ATOM 0 HA ILE A 340 -6.799 -0.660 -2.922 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.527 -1.977 -0.362 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.921 -1.732 -1.260 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.227 -1.221 -2.786 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.111 -0.014 0.072 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.396 0.459 0.125 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.378 0.832 -1.312 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.940 -3.563 -2.888 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -8.173 -3.450 -3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.878 -3.968 -1.519 1.00 0.00 H new ATOM 19 N LYS A 341 -4.792 -0.681 -0.277 1.00 0.00 N ATOM 20 CA LYS A 341 -3.755 0.013 0.500 1.00 0.00 C ATOM 21 C LYS A 341 -2.512 -0.903 0.647 1.00 0.00 C ATOM 22 O LYS A 341 -1.391 -0.496 0.359 1.00 0.00 O ATOM 23 CB LYS A 341 -4.358 0.520 1.867 1.00 0.00 C ATOM 24 CG LYS A 341 -3.678 1.746 2.542 1.00 0.00 C ATOM 25 CD LYS A 341 -2.412 1.436 3.377 1.00 0.00 C ATOM 26 CE LYS A 341 -1.725 2.639 4.057 1.00 0.00 C ATOM 27 NZ LYS A 341 -1.007 3.449 3.074 1.00 0.00 N ATOM 0 H LYS A 341 -5.099 -1.529 0.200 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.410 0.906 -0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.407 0.766 1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.333 -0.310 2.574 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.412 2.464 1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -4.408 2.232 3.189 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.681 0.715 4.149 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -1.685 0.950 2.727 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.471 3.251 4.564 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.031 2.285 4.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.207 3.927 3.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.651 2.836 2.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.651 4.160 2.673 1.00 0.00 H new ATOM 41 N GLU A 342 -2.726 -2.192 1.041 1.00 0.00 N ATOM 42 CA GLU A 342 -1.845 -3.360 1.183 1.00 0.00 C ATOM 43 C GLU A 342 -0.969 -3.714 -0.052 1.00 0.00 C ATOM 44 O GLU A 342 0.250 -3.803 0.063 1.00 0.00 O ATOM 45 CB GLU A 342 -2.704 -4.558 1.746 1.00 0.00 C ATOM 46 CG GLU A 342 -3.858 -5.189 0.878 1.00 0.00 C ATOM 47 CD GLU A 342 -4.617 -4.216 -0.020 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.322 -3.284 0.445 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.420 -4.311 -1.253 1.00 0.00 O ATOM 0 H GLU A 342 -3.674 -2.460 1.304 1.00 0.00 H new ATOM 0 HA GLU A 342 -1.066 -3.102 1.900 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -2.011 -5.362 1.995 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -3.151 -4.222 2.681 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.431 -5.973 0.253 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.571 -5.668 1.548 1.00 0.00 H new ATOM 56 N ASN A 343 -1.564 -3.803 -1.292 1.00 0.00 N ATOM 57 CA ASN A 343 -0.932 -4.007 -2.616 1.00 0.00 C ATOM 58 C ASN A 343 0.163 -2.989 -3.093 1.00 0.00 C ATOM 59 O ASN A 343 0.810 -3.192 -4.116 1.00 0.00 O ATOM 60 CB ASN A 343 -2.025 -4.270 -3.733 1.00 0.00 C ATOM 61 CG ASN A 343 -2.766 -3.042 -4.303 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.150 -2.376 -5.308 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.877 -2.681 -3.924 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.577 -3.726 -1.381 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.329 -4.900 -2.451 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.542 -4.787 -4.562 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.769 -4.952 -3.322 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -4.345 -3.180 -3.167 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.332 -1.882 -4.366 1.00 0.00 H new ATOM 70 N LEU A 344 0.340 -1.860 -2.356 1.00 0.00 N ATOM 71 CA LEU A 344 1.318 -0.781 -2.519 1.00 0.00 C ATOM 72 C LEU A 344 2.107 -0.501 -1.212 1.00 0.00 C ATOM 73 O LEU A 344 3.317 -0.273 -1.283 1.00 0.00 O ATOM 74 CB LEU A 344 0.755 0.483 -3.256 1.00 0.00 C ATOM 75 CG LEU A 344 -0.447 1.258 -2.649 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.526 2.693 -3.232 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.807 0.551 -2.850 1.00 0.00 C ATOM 0 H LEU A 344 -0.266 -1.677 -1.556 1.00 0.00 H new ATOM 0 HA LEU A 344 2.070 -1.144 -3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.577 1.190 -3.363 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.468 0.173 -4.261 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.259 1.295 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.375 3.218 -2.793 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.393 3.231 -3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.652 2.640 -4.313 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.599 1.150 -2.400 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.002 0.433 -3.916 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.781 -0.430 -2.376 1.00 0.00 H new ATOM 89 N LYS A 345 1.470 -0.565 0.012 1.00 0.00 N ATOM 90 CA LYS A 345 2.075 -0.512 1.369 1.00 0.00 C ATOM 91 C LYS A 345 3.043 -1.676 1.697 1.00 0.00 C ATOM 92 O LYS A 345 4.044 -1.483 2.392 1.00 0.00 O ATOM 93 CB LYS A 345 0.974 -0.426 2.485 1.00 0.00 C ATOM 94 CG LYS A 345 1.396 0.132 3.886 1.00 0.00 C ATOM 95 CD LYS A 345 1.130 -0.788 5.112 1.00 0.00 C ATOM 96 CE LYS A 345 2.346 -1.508 5.750 1.00 0.00 C ATOM 97 NZ LYS A 345 2.925 -2.510 4.855 1.00 0.00 N ATOM 0 H LYS A 345 0.456 -0.661 0.063 1.00 0.00 H new ATOM 0 HA LYS A 345 2.675 0.398 1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.162 0.196 2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.567 -1.426 2.632 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.462 0.359 3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.874 1.075 4.048 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.653 -0.186 5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.410 -1.549 4.810 1.00 0.00 H new ATOM 0 HE2 LYS A 345 3.107 -0.772 6.010 1.00 0.00 H new ATOM 0 HE3 LYS A 345 2.036 -1.988 6.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 3.192 -3.352 5.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 2.226 -2.775 4.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.769 -2.116 4.392 1.00 0.00 H new ATOM 111 N ASP A 346 2.729 -2.922 1.236 1.00 0.00 N ATOM 112 CA ASP A 346 3.536 -4.154 1.343 1.00 0.00 C ATOM 113 C ASP A 346 4.237 -4.507 -0.012 1.00 0.00 C ATOM 114 O ASP A 346 4.431 -5.661 -0.389 1.00 0.00 O ATOM 115 CB ASP A 346 2.657 -5.301 1.971 1.00 0.00 C ATOM 116 CG ASP A 346 2.269 -4.915 3.389 1.00 0.00 C ATOM 117 OD1 ASP A 346 1.266 -4.162 3.562 1.00 0.00 O ATOM 118 OD2 ASP A 346 3.062 -5.159 4.335 1.00 0.00 O ATOM 0 H ASP A 346 1.848 -3.093 0.751 1.00 0.00 H new ATOM 0 HA ASP A 346 4.370 -4.003 2.028 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.763 -5.462 1.368 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.212 -6.239 1.976 1.00 0.00 H new ATOM 123 N CYS A 347 4.651 -3.446 -0.766 1.00 0.00 N ATOM 124 CA CYS A 347 5.414 -3.384 -2.023 1.00 0.00 C ATOM 125 C CYS A 347 6.440 -2.227 -1.924 1.00 0.00 C ATOM 126 O CYS A 347 7.640 -2.487 -1.933 1.00 0.00 O ATOM 127 CB CYS A 347 4.488 -3.286 -3.289 1.00 0.00 C ATOM 128 SG CYS A 347 3.734 -4.897 -3.706 1.00 0.00 S ATOM 0 H CYS A 347 4.422 -2.502 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 347 5.957 -4.319 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.702 -2.553 -3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 347 5.070 -2.927 -4.138 1.00 0.00 H new ATOM 0 HG CYS A 347 2.476 -4.728 -3.988 1.00 0.00 H new ATOM 134 N GLY A 348 5.988 -0.930 -1.801 1.00 0.00 N ATOM 135 CA GLY A 348 6.842 0.252 -1.597 1.00 0.00 C ATOM 136 C GLY A 348 6.296 1.560 -2.136 1.00 0.00 C ATOM 137 O GLY A 348 6.839 2.099 -3.098 1.00 0.00 O ATOM 0 H GLY A 348 4.996 -0.696 -1.845 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.021 0.368 -0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.809 0.064 -2.064 1.00 0.00 H new ATOM 141 N LEU A 349 5.200 2.109 -1.528 1.00 0.00 N ATOM 142 CA LEU A 349 4.582 3.403 -1.874 1.00 0.00 C ATOM 143 C LEU A 349 4.162 4.192 -0.609 1.00 0.00 C ATOM 144 O LEU A 349 4.906 5.070 -0.175 1.00 0.00 O ATOM 145 CB LEU A 349 3.439 3.230 -2.953 1.00 0.00 C ATOM 146 CG LEU A 349 3.048 4.431 -3.872 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.330 5.605 -3.164 1.00 0.00 C ATOM 148 CD2 LEU A 349 4.221 4.943 -4.744 1.00 0.00 C ATOM 0 H LEU A 349 4.717 1.639 -0.762 1.00 0.00 H new ATOM 0 HA LEU A 349 5.334 4.027 -2.357 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.728 2.404 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.538 2.919 -2.425 1.00 0.00 H new ATOM 0 HG LEU A 349 2.302 3.992 -4.534 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.104 6.385 -3.891 1.00 0.00 H new ATOM 0 HD12 LEU A 349 1.403 5.247 -2.715 1.00 0.00 H new ATOM 0 HD13 LEU A 349 2.977 6.011 -2.386 1.00 0.00 H new ATOM 0 HD21 LEU A 349 3.881 5.777 -5.358 1.00 0.00 H new ATOM 0 HD22 LEU A 349 5.035 5.275 -4.100 1.00 0.00 H new ATOM 0 HD23 LEU A 349 4.573 4.138 -5.389 1.00 0.00 H new ATOM 160 N PHE A 350 2.970 3.917 0.009 1.00 0.00 N ATOM 161 CA PHE A 350 2.396 4.624 1.162 1.00 0.00 C ATOM 162 C PHE A 350 1.711 3.672 2.177 1.00 0.00 C ATOM 163 O PHE A 350 1.565 4.070 3.369 1.00 0.00 O ATOM 164 CB PHE A 350 1.389 5.767 0.727 1.00 0.00 C ATOM 165 CG PHE A 350 -0.090 5.410 0.527 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.538 4.205 -0.071 1.00 0.00 C ATOM 167 CD2 PHE A 350 -1.067 6.321 0.974 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.904 3.912 -0.165 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.435 6.035 0.873 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.849 4.826 0.304 1.00 0.00 C ATOM 0 H PHE A 350 2.369 3.158 -0.312 1.00 0.00 H new ATOM 0 HA PHE A 350 3.246 5.086 1.663 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.440 6.556 1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.756 6.192 -0.207 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.185 3.503 -0.460 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.755 7.261 1.404 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.227 2.978 -0.601 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -3.166 6.744 1.233 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.902 4.599 0.227 1.00 0.00 H new TER 180 PHE A 350