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+ -146:sc= -0.256 (180deg=-3.48!) USER MOD Single : A 343 ASN :FLIP amide:sc= -0.151! F(o=-0.92,f=-0.15!) USER MOD Single : A 345 LYS NZ :NH3+ 161:sc= 0.72 (180deg=-1.15!) USER MOD Single : A 347 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.828 -2.282 -2.339 1.00 0.00 N ATOM 2 CA ILE A 340 -6.357 -0.960 -1.904 1.00 0.00 C ATOM 3 C ILE A 340 -5.256 -0.139 -1.211 1.00 0.00 C ATOM 4 O ILE A 340 -4.892 0.929 -1.700 1.00 0.00 O ATOM 5 CB ILE A 340 -7.691 -1.118 -1.087 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.834 -1.917 -1.820 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.264 0.280 -0.671 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.682 -3.448 -1.879 1.00 0.00 C ATOM 0 HA ILE A 340 -6.644 -0.374 -2.777 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.397 -1.705 -0.217 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.779 -1.688 -1.327 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -8.909 -1.543 -2.841 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.187 0.142 -0.107 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.535 0.802 -0.052 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.470 0.869 -1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.532 -3.878 -2.409 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.761 -3.702 -2.404 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.645 -3.849 -0.866 1.00 0.00 H new ATOM 19 N LYS A 341 -4.731 -0.618 -0.054 1.00 0.00 N ATOM 20 CA LYS A 341 -3.643 -0.066 0.768 1.00 0.00 C ATOM 21 C LYS A 341 -2.434 -1.024 0.728 1.00 0.00 C ATOM 22 O LYS A 341 -1.344 -0.640 0.308 1.00 0.00 O ATOM 23 CB LYS A 341 -4.176 0.264 2.221 1.00 0.00 C ATOM 24 CG LYS A 341 -3.225 0.940 3.250 1.00 0.00 C ATOM 25 CD LYS A 341 -2.524 2.228 2.763 1.00 0.00 C ATOM 26 CE LYS A 341 -1.713 2.970 3.839 1.00 0.00 C ATOM 27 NZ LYS A 341 -0.830 3.943 3.197 1.00 0.00 N ATOM 0 H LYS A 341 -5.097 -1.477 0.357 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.290 0.884 0.366 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.049 0.908 2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.523 -0.671 2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.798 1.176 4.147 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -2.461 0.219 3.540 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -1.858 1.972 1.939 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.278 2.907 2.365 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.385 3.475 4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.127 2.260 4.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 0.055 4.019 3.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.617 3.632 2.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.299 4.871 3.168 1.00 0.00 H new ATOM 41 N GLU A 342 -2.656 -2.312 1.106 1.00 0.00 N ATOM 42 CA GLU A 342 -1.802 -3.512 1.150 1.00 0.00 C ATOM 43 C GLU A 342 -0.902 -3.788 -0.091 1.00 0.00 C ATOM 44 O GLU A 342 0.318 -3.847 0.041 1.00 0.00 O ATOM 45 CB GLU A 342 -2.698 -4.728 1.597 1.00 0.00 C ATOM 46 CG GLU A 342 -3.854 -5.255 0.664 1.00 0.00 C ATOM 47 CD GLU A 342 -4.569 -4.218 -0.193 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.263 -3.294 0.307 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.358 -4.252 -1.426 1.00 0.00 O ATOM 0 H GLU A 342 -3.589 -2.559 1.437 1.00 0.00 H new ATOM 0 HA GLU A 342 -1.024 -3.328 1.891 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -2.029 -5.568 1.787 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -3.152 -4.460 2.551 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.437 -6.014 0.002 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.597 -5.750 1.289 1.00 0.00 H new ATOM 56 N ASN A 343 -1.485 -3.837 -1.337 1.00 0.00 N ATOM 57 CA ASN A 343 -0.837 -4.005 -2.661 1.00 0.00 C ATOM 58 C ASN A 343 0.305 -3.001 -3.055 1.00 0.00 C ATOM 59 O ASN A 343 1.116 -3.290 -3.938 1.00 0.00 O ATOM 60 CB ASN A 343 -1.919 -4.126 -3.810 1.00 0.00 C ATOM 61 CG ASN A 343 -2.582 -2.819 -4.279 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.024 -2.215 -5.349 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.582 -2.335 -3.751 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.497 -3.752 -1.434 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.292 -4.942 -2.544 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.447 -4.596 -4.673 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.703 -4.801 -3.468 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -4.003 -2.792 -2.942 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -3.990 -1.477 -4.122 1.00 0.00 H new ATOM 70 N LEU A 344 0.347 -1.806 -2.406 1.00 0.00 N ATOM 71 CA LEU A 344 1.320 -0.714 -2.546 1.00 0.00 C ATOM 72 C LEU A 344 2.102 -0.404 -1.247 1.00 0.00 C ATOM 73 O LEU A 344 3.298 -0.119 -1.313 1.00 0.00 O ATOM 74 CB LEU A 344 0.738 0.542 -3.285 1.00 0.00 C ATOM 75 CG LEU A 344 -0.445 1.325 -2.639 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.519 2.758 -3.201 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.808 0.634 -2.828 1.00 0.00 C ATOM 0 H LEU A 344 -0.365 -1.573 -1.714 1.00 0.00 H new ATOM 0 HA LEU A 344 2.089 -1.089 -3.221 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.557 1.246 -3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.416 0.220 -4.275 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.238 1.350 -1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.351 3.288 -2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.411 3.283 -2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.670 2.718 -4.280 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.587 1.231 -2.355 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.022 0.536 -3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.781 -0.355 -2.371 1.00 0.00 H new ATOM 89 N LYS A 345 1.481 -0.507 -0.026 1.00 0.00 N ATOM 90 CA LYS A 345 2.061 -0.405 1.338 1.00 0.00 C ATOM 91 C LYS A 345 3.067 -1.543 1.665 1.00 0.00 C ATOM 92 O LYS A 345 4.172 -1.270 2.125 1.00 0.00 O ATOM 93 CB LYS A 345 0.910 -0.312 2.398 1.00 0.00 C ATOM 94 CG LYS A 345 1.251 0.072 3.870 1.00 0.00 C ATOM 95 CD LYS A 345 1.042 -1.041 4.930 1.00 0.00 C ATOM 96 CE LYS A 345 2.263 -1.941 5.224 1.00 0.00 C ATOM 97 NZ LYS A 345 1.808 -3.274 5.669 1.00 0.00 N ATOM 0 H LYS A 345 0.477 -0.678 0.021 1.00 0.00 H new ATOM 0 HA LYS A 345 2.650 0.511 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.185 0.415 2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.408 -1.279 2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.292 0.392 3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.643 0.932 4.150 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.730 -0.571 5.863 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.219 -1.676 4.602 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.879 -2.037 4.330 1.00 0.00 H new ATOM 0 HE3 LYS A 345 2.886 -1.484 5.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.582 -3.960 5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.527 -3.229 6.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 0.995 -3.573 5.094 1.00 0.00 H new ATOM 111 N ASP A 346 2.698 -2.843 1.406 1.00 0.00 N ATOM 112 CA ASP A 346 3.532 -4.059 1.517 1.00 0.00 C ATOM 113 C ASP A 346 4.421 -4.350 0.255 1.00 0.00 C ATOM 114 O ASP A 346 5.052 -5.398 0.133 1.00 0.00 O ATOM 115 CB ASP A 346 2.626 -5.266 1.952 1.00 0.00 C ATOM 116 CG ASP A 346 2.062 -5.034 3.340 1.00 0.00 C ATOM 117 OD1 ASP A 346 2.783 -5.299 4.340 1.00 0.00 O ATOM 118 OD2 ASP A 346 0.927 -4.479 3.476 1.00 0.00 O ATOM 0 H ASP A 346 1.752 -3.066 1.097 1.00 0.00 H new ATOM 0 HA ASP A 346 4.276 -3.889 2.295 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.812 -5.392 1.239 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.207 -6.188 1.939 1.00 0.00 H new ATOM 123 N CYS A 347 4.502 -3.361 -0.696 1.00 0.00 N ATOM 124 CA CYS A 347 5.365 -3.242 -1.880 1.00 0.00 C ATOM 125 C CYS A 347 6.439 -2.160 -1.626 1.00 0.00 C ATOM 126 O CYS A 347 7.632 -2.466 -1.624 1.00 0.00 O ATOM 127 CB CYS A 347 4.515 -2.980 -3.173 1.00 0.00 C ATOM 128 SG CYS A 347 5.396 -3.228 -4.756 1.00 0.00 S ATOM 0 H CYS A 347 3.889 -2.549 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 347 5.885 -4.184 -2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.645 -3.637 -3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.142 -1.956 -3.141 1.00 0.00 H new ATOM 0 HG CYS A 347 4.588 -2.983 -5.745 1.00 0.00 H new ATOM 134 N GLY A 348 6.022 -0.869 -1.395 1.00 0.00 N ATOM 135 CA GLY A 348 6.882 0.275 -1.034 1.00 0.00 C ATOM 136 C GLY A 348 6.490 1.612 -1.629 1.00 0.00 C ATOM 137 O GLY A 348 7.303 2.252 -2.294 1.00 0.00 O ATOM 0 H GLY A 348 5.039 -0.606 -1.462 1.00 0.00 H new ATOM 0 HA2 GLY A 348 6.889 0.371 0.052 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.903 0.048 -1.341 1.00 0.00 H new ATOM 141 N LEU A 349 5.228 2.078 -1.401 1.00 0.00 N ATOM 142 CA LEU A 349 4.674 3.374 -1.863 1.00 0.00 C ATOM 143 C LEU A 349 4.237 4.293 -0.692 1.00 0.00 C ATOM 144 O LEU A 349 4.917 5.285 -0.420 1.00 0.00 O ATOM 145 CB LEU A 349 3.582 3.155 -2.979 1.00 0.00 C ATOM 146 CG LEU A 349 3.346 4.290 -4.030 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.645 3.761 -5.298 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.587 5.522 -3.478 1.00 0.00 C ATOM 0 H LEU A 349 4.547 1.536 -0.869 1.00 0.00 H new ATOM 0 HA LEU A 349 5.476 3.935 -2.342 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.844 2.248 -3.524 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.632 2.964 -2.480 1.00 0.00 H new ATOM 0 HG LEU A 349 4.347 4.634 -4.290 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.500 4.580 -6.002 1.00 0.00 H new ATOM 0 HD12 LEU A 349 3.262 2.990 -5.760 1.00 0.00 H new ATOM 0 HD13 LEU A 349 1.677 3.338 -5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 349 2.466 6.260 -4.271 1.00 0.00 H new ATOM 0 HD22 LEU A 349 1.606 5.213 -3.117 1.00 0.00 H new ATOM 0 HD23 LEU A 349 3.154 5.961 -2.657 1.00 0.00 H new ATOM 160 N PHE A 350 3.088 4.009 0.002 1.00 0.00 N ATOM 161 CA PHE A 350 2.527 4.802 1.105 1.00 0.00 C ATOM 162 C PHE A 350 1.867 3.932 2.205 1.00 0.00 C ATOM 163 O PHE A 350 1.800 4.398 3.381 1.00 0.00 O ATOM 164 CB PHE A 350 1.537 5.938 0.620 1.00 0.00 C ATOM 165 CG PHE A 350 0.052 5.571 0.454 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.397 4.345 -0.094 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.923 6.496 0.876 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.761 4.028 -0.132 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.288 6.190 0.807 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.710 4.956 0.312 1.00 0.00 C ATOM 0 H PHE A 350 2.521 3.189 -0.213 1.00 0.00 H new ATOM 0 HA PHE A 350 3.390 5.296 1.552 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.601 6.763 1.329 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.899 6.312 -0.338 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.323 3.644 -0.489 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.613 7.457 1.259 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.081 3.066 -0.504 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -3.018 6.913 1.139 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.763 4.718 0.272 1.00 0.00 H new TER 180 PHE A 350