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= -0.425 (180deg=-2.94!) USER MOD Single : A 343 ASN :FLIP amide:sc= 0.168! F(o=-0.93,f=0.17!) USER MOD Single : A 345 LYS NZ :NH3+ -141:sc= -0.229 (180deg=-2.58!) USER MOD Single : A 347 CYS SG : rot 133:sc= 0.605 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.946 -2.540 -2.436 1.00 0.00 N ATOM 2 CA ILE A 340 -6.463 -1.184 -2.089 1.00 0.00 C ATOM 3 C ILE A 340 -5.323 -0.295 -1.549 1.00 0.00 C ATOM 4 O ILE A 340 -4.959 0.694 -2.183 1.00 0.00 O ATOM 5 CB ILE A 340 -7.738 -1.272 -1.168 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.919 -2.162 -1.721 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.312 0.146 -0.857 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.740 -3.685 -1.652 1.00 0.00 C ATOM 0 HA ILE A 340 -6.817 -0.685 -2.991 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.364 -1.761 -0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.824 -1.903 -1.171 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.089 -1.888 -2.762 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.191 0.051 -0.220 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.555 0.741 -0.345 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.591 0.638 -1.789 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.623 -4.174 -2.064 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.862 -3.975 -2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.608 -3.989 -0.614 1.00 0.00 H new ATOM 19 N LYS A 341 -4.783 -0.621 -0.346 1.00 0.00 N ATOM 20 CA LYS A 341 -3.742 0.069 0.428 1.00 0.00 C ATOM 21 C LYS A 341 -2.494 -0.837 0.581 1.00 0.00 C ATOM 22 O LYS A 341 -1.374 -0.398 0.331 1.00 0.00 O ATOM 23 CB LYS A 341 -4.339 0.569 1.802 1.00 0.00 C ATOM 24 CG LYS A 341 -3.653 1.786 2.491 1.00 0.00 C ATOM 25 CD LYS A 341 -2.399 1.463 3.337 1.00 0.00 C ATOM 26 CE LYS A 341 -1.715 2.645 4.055 1.00 0.00 C ATOM 27 NZ LYS A 341 -0.980 3.488 3.110 1.00 0.00 N ATOM 0 H LYS A 341 -5.103 -1.456 0.145 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.403 0.958 -0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.387 0.822 1.640 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.318 -0.267 2.501 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.373 2.505 1.721 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -4.385 2.276 3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.679 0.726 4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -1.663 0.991 2.686 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.466 3.243 4.571 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.032 2.266 4.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.187 3.948 3.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.614 2.901 2.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.617 4.214 2.724 1.00 0.00 H new ATOM 41 N GLU A 342 -2.697 -2.141 0.944 1.00 0.00 N ATOM 42 CA GLU A 342 -1.795 -3.294 1.110 1.00 0.00 C ATOM 43 C GLU A 342 -0.905 -3.619 -0.125 1.00 0.00 C ATOM 44 O GLU A 342 0.315 -3.656 -0.010 1.00 0.00 O ATOM 45 CB GLU A 342 -2.634 -4.514 1.655 1.00 0.00 C ATOM 46 CG GLU A 342 -3.761 -5.155 0.764 1.00 0.00 C ATOM 47 CD GLU A 342 -4.525 -4.202 -0.139 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.248 -3.274 0.313 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.315 -4.292 -1.374 1.00 0.00 O ATOM 0 H GLU A 342 -3.650 -2.435 1.156 1.00 0.00 H new ATOM 0 HA GLU A 342 -1.039 -3.031 1.850 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.929 -5.306 1.905 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -3.100 -4.196 2.588 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.308 -5.927 0.142 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.475 -5.652 1.420 1.00 0.00 H new ATOM 56 N ASN A 343 -1.495 -3.738 -1.365 1.00 0.00 N ATOM 57 CA ASN A 343 -0.860 -3.933 -2.699 1.00 0.00 C ATOM 58 C ASN A 343 0.234 -2.913 -3.154 1.00 0.00 C ATOM 59 O ASN A 343 0.903 -3.126 -4.166 1.00 0.00 O ATOM 60 CB ASN A 343 -1.961 -4.159 -3.816 1.00 0.00 C ATOM 61 CG ASN A 343 -2.683 -2.917 -4.374 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.064 -2.252 -5.376 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.784 -2.541 -3.973 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.510 -3.695 -1.452 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.266 -4.836 -2.557 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.489 -4.676 -4.652 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.717 -4.832 -3.410 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -4.250 -3.043 -3.217 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.230 -1.727 -4.396 1.00 0.00 H new ATOM 70 N LEU A 344 0.384 -1.777 -2.423 1.00 0.00 N ATOM 71 CA LEU A 344 1.368 -0.699 -2.546 1.00 0.00 C ATOM 72 C LEU A 344 2.146 -0.457 -1.224 1.00 0.00 C ATOM 73 O LEU A 344 3.362 -0.297 -1.274 1.00 0.00 O ATOM 74 CB LEU A 344 0.821 0.597 -3.240 1.00 0.00 C ATOM 75 CG LEU A 344 -0.384 1.357 -2.608 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.437 2.809 -3.134 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.741 0.672 -2.865 1.00 0.00 C ATOM 0 H LEU A 344 -0.257 -1.586 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 344 2.116 -1.053 -3.255 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.649 1.302 -3.314 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.540 0.328 -4.258 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.217 1.348 -1.531 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.283 3.328 -2.684 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.486 3.325 -2.871 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.551 2.799 -4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.536 1.253 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -1.920 0.610 -3.938 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.728 -0.332 -2.441 1.00 0.00 H new ATOM 89 N LYS A 345 1.503 -0.493 -0.003 1.00 0.00 N ATOM 90 CA LYS A 345 2.099 -0.424 1.357 1.00 0.00 C ATOM 91 C LYS A 345 3.071 -1.569 1.728 1.00 0.00 C ATOM 92 O LYS A 345 4.047 -1.354 2.452 1.00 0.00 O ATOM 93 CB LYS A 345 0.986 -0.361 2.474 1.00 0.00 C ATOM 94 CG LYS A 345 1.392 0.194 3.880 1.00 0.00 C ATOM 95 CD LYS A 345 1.002 -0.680 5.105 1.00 0.00 C ATOM 96 CE LYS A 345 2.098 -1.567 5.734 1.00 0.00 C ATOM 97 NZ LYS A 345 2.630 -2.556 4.787 1.00 0.00 N ATOM 0 H LYS A 345 0.488 -0.577 0.044 1.00 0.00 H new ATOM 0 HA LYS A 345 2.686 0.493 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.167 0.251 2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.593 -1.368 2.612 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.472 0.337 3.892 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.939 1.178 4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.621 -0.017 5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.178 -1.327 4.806 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.912 -0.936 6.091 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.690 -2.083 6.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.797 -3.456 5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.945 -2.705 4.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.526 -2.209 4.389 1.00 0.00 H new ATOM 111 N ASP A 346 2.775 -2.831 1.305 1.00 0.00 N ATOM 112 CA ASP A 346 3.552 -4.073 1.468 1.00 0.00 C ATOM 113 C ASP A 346 4.477 -4.398 0.255 1.00 0.00 C ATOM 114 O ASP A 346 5.225 -5.377 0.282 1.00 0.00 O ATOM 115 CB ASP A 346 2.596 -5.246 1.907 1.00 0.00 C ATOM 116 CG ASP A 346 1.986 -4.906 3.258 1.00 0.00 C ATOM 117 OD1 ASP A 346 1.005 -4.104 3.302 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.597 -5.235 4.302 1.00 0.00 O ATOM 0 H ASP A 346 1.908 -3.010 0.798 1.00 0.00 H new ATOM 0 HA ASP A 346 4.269 -3.927 2.276 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.811 -5.390 1.165 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.152 -6.182 1.969 1.00 0.00 H new ATOM 123 N CYS A 347 4.476 -3.530 -0.808 1.00 0.00 N ATOM 124 CA CYS A 347 5.332 -3.488 -2.003 1.00 0.00 C ATOM 125 C CYS A 347 6.407 -2.380 -1.874 1.00 0.00 C ATOM 126 O CYS A 347 7.599 -2.668 -1.976 1.00 0.00 O ATOM 127 CB CYS A 347 4.472 -3.349 -3.303 1.00 0.00 C ATOM 128 SG CYS A 347 3.505 -4.855 -3.670 1.00 0.00 S ATOM 0 H CYS A 347 3.797 -2.769 -0.833 1.00 0.00 H new ATOM 0 HA CYS A 347 5.866 -4.435 -2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.793 -2.503 -3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 347 5.127 -3.128 -4.146 1.00 0.00 H new ATOM 0 HG CYS A 347 2.277 -4.527 -3.943 1.00 0.00 H new ATOM 134 N GLY A 348 6.003 -1.080 -1.648 1.00 0.00 N ATOM 135 CA GLY A 348 6.883 0.071 -1.390 1.00 0.00 C ATOM 136 C GLY A 348 6.420 1.418 -1.918 1.00 0.00 C ATOM 137 O GLY A 348 7.065 1.986 -2.802 1.00 0.00 O ATOM 0 H GLY A 348 5.017 -0.820 -1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.022 0.158 -0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.861 -0.145 -1.821 1.00 0.00 H new ATOM 141 N LEU A 349 5.290 1.977 -1.380 1.00 0.00 N ATOM 142 CA LEU A 349 4.739 3.309 -1.719 1.00 0.00 C ATOM 143 C LEU A 349 4.315 4.123 -0.464 1.00 0.00 C ATOM 144 O LEU A 349 5.083 4.972 -0.005 1.00 0.00 O ATOM 145 CB LEU A 349 3.646 3.218 -2.850 1.00 0.00 C ATOM 146 CG LEU A 349 3.430 4.462 -3.774 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.718 4.075 -5.085 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.699 5.655 -3.102 1.00 0.00 C ATOM 0 H LEU A 349 4.730 1.490 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 349 5.547 3.899 -2.152 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.897 2.370 -3.487 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.693 2.988 -2.374 1.00 0.00 H new ATOM 0 HG LEU A 349 4.438 4.814 -3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.584 4.963 -5.702 1.00 0.00 H new ATOM 0 HD12 LEU A 349 3.321 3.345 -5.625 1.00 0.00 H new ATOM 0 HD13 LEU A 349 1.744 3.642 -4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 349 2.596 6.469 -3.819 1.00 0.00 H new ATOM 0 HD22 LEU A 349 1.711 5.336 -2.770 1.00 0.00 H new ATOM 0 HD23 LEU A 349 3.276 5.999 -2.244 1.00 0.00 H new ATOM 160 N PHE A 350 3.087 3.896 0.109 1.00 0.00 N ATOM 161 CA PHE A 350 2.492 4.628 1.236 1.00 0.00 C ATOM 162 C PHE A 350 1.751 3.692 2.226 1.00 0.00 C ATOM 163 O PHE A 350 1.589 4.078 3.422 1.00 0.00 O ATOM 164 CB PHE A 350 1.530 5.800 0.766 1.00 0.00 C ATOM 165 CG PHE A 350 0.040 5.491 0.592 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.454 4.315 -0.020 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.907 6.423 1.070 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.825 4.051 -0.088 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.281 6.172 0.983 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.744 4.984 0.403 1.00 0.00 C ATOM 0 H PHE A 350 2.472 3.158 -0.233 1.00 0.00 H new ATOM 0 HA PHE A 350 3.334 5.078 1.762 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.619 6.612 1.487 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.905 6.176 -0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.243 3.607 -0.443 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.564 7.347 1.511 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.175 3.125 -0.520 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.986 6.896 1.364 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.804 4.790 0.335 1.00 0.00 H new TER 180 PHE A 350