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+ -155:sc= -0.148! (180deg=-0.805) USER MOD Single : A 343 ASN :FLIP amide:sc= -0.0991! F(o=-0.81,f=-0.099!) USER MOD Single : A 345 LYS NZ :NH3+ -140:sc= -0.459! (180deg=-2.85!) USER MOD Single : A 347 CYS SG : rot 143:sc= 0.0237 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.894 -2.718 -1.952 1.00 0.00 N ATOM 2 CA ILE A 340 -6.317 -1.331 -1.565 1.00 0.00 C ATOM 3 C ILE A 340 -5.165 -0.554 -0.898 1.00 0.00 C ATOM 4 O ILE A 340 -4.862 0.563 -1.322 1.00 0.00 O ATOM 5 CB ILE A 340 -7.651 -1.333 -0.732 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.804 -2.242 -1.304 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.179 0.116 -0.473 1.00 0.00 C ATOM 8 CD1 ILE A 340 -9.272 -1.949 -2.741 1.00 0.00 C ATOM 0 HA ILE A 340 -6.552 -0.785 -2.479 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.363 -1.790 0.215 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.472 -3.279 -1.260 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.665 -2.155 -0.642 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.102 0.069 0.105 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.431 0.682 0.082 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.373 0.608 -1.426 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.067 -2.643 -3.013 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -9.646 -0.927 -2.801 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.434 -2.069 -3.428 1.00 0.00 H new ATOM 19 N LYS A 341 -4.524 -1.118 0.170 1.00 0.00 N ATOM 20 CA LYS A 341 -3.349 -0.609 0.887 1.00 0.00 C ATOM 21 C LYS A 341 -2.173 -1.577 0.697 1.00 0.00 C ATOM 22 O LYS A 341 -1.137 -1.175 0.175 1.00 0.00 O ATOM 23 CB LYS A 341 -3.646 -0.290 2.404 1.00 0.00 C ATOM 24 CG LYS A 341 -4.272 1.103 2.677 1.00 0.00 C ATOM 25 CD LYS A 341 -3.363 2.332 2.375 1.00 0.00 C ATOM 26 CE LYS A 341 -2.187 2.549 3.350 1.00 0.00 C ATOM 27 NZ LYS A 341 -1.250 3.535 2.804 1.00 0.00 N ATOM 0 H LYS A 341 -4.850 -1.999 0.567 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.073 0.353 0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -4.317 -1.055 2.795 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -2.714 -0.368 2.964 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -5.181 1.194 2.082 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -4.571 1.146 3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.961 2.225 1.368 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.983 3.229 2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.563 2.890 4.315 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.671 1.605 3.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.305 3.377 3.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -1.205 3.435 1.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.574 4.493 3.046 1.00 0.00 H new ATOM 41 N GLU A 342 -2.333 -2.887 1.051 1.00 0.00 N ATOM 42 CA GLU A 342 -1.453 -4.067 0.949 1.00 0.00 C ATOM 43 C GLU A 342 -0.656 -4.233 -0.376 1.00 0.00 C ATOM 44 O GLU A 342 0.570 -4.384 -0.367 1.00 0.00 O ATOM 45 CB GLU A 342 -2.283 -5.332 1.385 1.00 0.00 C ATOM 46 CG GLU A 342 -3.500 -5.818 0.506 1.00 0.00 C ATOM 47 CD GLU A 342 -4.305 -4.737 -0.211 1.00 0.00 C ATOM 48 OE1 GLU A 342 -4.984 -3.871 0.407 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.197 -4.674 -1.462 1.00 0.00 O ATOM 0 H GLU A 342 -3.217 -3.166 1.476 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.622 -3.917 1.638 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.586 -6.166 1.463 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.664 -5.140 2.388 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.122 -6.513 -0.243 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.180 -6.379 1.147 1.00 0.00 H new ATOM 56 N ASN A 343 -1.336 -4.087 -1.565 1.00 0.00 N ATOM 57 CA ASN A 343 -0.794 -4.031 -2.936 1.00 0.00 C ATOM 58 C ASN A 343 0.216 -2.887 -3.292 1.00 0.00 C ATOM 59 O ASN A 343 0.819 -2.910 -4.365 1.00 0.00 O ATOM 60 CB ASN A 343 -1.978 -4.125 -3.986 1.00 0.00 C ATOM 61 CG ASN A 343 -2.796 -2.843 -4.243 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.352 -2.065 -5.258 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.798 -2.525 -3.601 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.352 -4.001 -1.569 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.145 -4.905 -2.991 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.561 -4.456 -4.937 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.665 -4.903 -3.652 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -4.124 -3.118 -2.838 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.301 -1.669 -3.832 1.00 0.00 H new ATOM 70 N LEU A 344 0.378 -1.854 -2.407 1.00 0.00 N ATOM 71 CA LEU A 344 1.297 -0.715 -2.516 1.00 0.00 C ATOM 72 C LEU A 344 2.108 -0.448 -1.214 1.00 0.00 C ATOM 73 O LEU A 344 3.323 -0.272 -1.275 1.00 0.00 O ATOM 74 CB LEU A 344 0.661 0.549 -3.182 1.00 0.00 C ATOM 75 CG LEU A 344 -0.542 1.257 -2.495 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.679 2.705 -3.018 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.883 0.523 -2.700 1.00 0.00 C ATOM 0 H LEU A 344 -0.173 -1.809 -1.550 1.00 0.00 H new ATOM 0 HA LEU A 344 2.058 -1.017 -3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.452 1.290 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.342 0.264 -4.185 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.326 1.250 -1.427 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.524 3.190 -2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.234 3.259 -2.798 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.843 2.689 -4.095 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.679 1.071 -2.195 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.105 0.461 -3.765 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.815 -0.482 -2.285 1.00 0.00 H new ATOM 89 N LYS A 345 1.481 -0.476 0.006 1.00 0.00 N ATOM 90 CA LYS A 345 2.041 -0.334 1.371 1.00 0.00 C ATOM 91 C LYS A 345 3.020 -1.457 1.792 1.00 0.00 C ATOM 92 O LYS A 345 3.993 -1.207 2.510 1.00 0.00 O ATOM 93 CB LYS A 345 0.888 -0.244 2.439 1.00 0.00 C ATOM 94 CG LYS A 345 1.218 0.416 3.815 1.00 0.00 C ATOM 95 CD LYS A 345 0.927 -0.432 5.091 1.00 0.00 C ATOM 96 CE LYS A 345 2.127 -1.121 5.787 1.00 0.00 C ATOM 97 NZ LYS A 345 2.719 -2.156 4.944 1.00 0.00 N ATOM 0 H LYS A 345 0.471 -0.613 0.049 1.00 0.00 H new ATOM 0 HA LYS A 345 2.619 0.590 1.335 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.061 0.308 1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.529 -1.255 2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.275 0.683 3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.654 1.346 3.889 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.443 0.216 5.821 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.206 -1.204 4.823 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.883 -0.375 6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.798 -1.562 6.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.974 -2.977 5.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 2.033 -2.448 4.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.572 -1.781 4.482 1.00 0.00 H new ATOM 111 N ASP A 346 2.732 -2.731 1.405 1.00 0.00 N ATOM 112 CA ASP A 346 3.528 -3.950 1.626 1.00 0.00 C ATOM 113 C ASP A 346 4.350 -4.385 0.364 1.00 0.00 C ATOM 114 O ASP A 346 4.963 -5.452 0.331 1.00 0.00 O ATOM 115 CB ASP A 346 2.620 -5.075 2.244 1.00 0.00 C ATOM 116 CG ASP A 346 2.055 -4.612 3.580 1.00 0.00 C ATOM 117 OD1 ASP A 346 1.066 -3.826 3.594 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.720 -4.840 4.617 1.00 0.00 O ATOM 0 H ASP A 346 1.873 -2.937 0.894 1.00 0.00 H new ATOM 0 HA ASP A 346 4.304 -3.734 2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.807 -5.315 1.559 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.200 -5.988 2.382 1.00 0.00 H new ATOM 123 N CYS A 347 4.404 -3.513 -0.692 1.00 0.00 N ATOM 124 CA CYS A 347 5.188 -3.583 -1.932 1.00 0.00 C ATOM 125 C CYS A 347 6.273 -2.485 -1.950 1.00 0.00 C ATOM 126 O CYS A 347 7.455 -2.827 -2.040 1.00 0.00 O ATOM 127 CB CYS A 347 4.265 -3.549 -3.197 1.00 0.00 C ATOM 128 SG CYS A 347 3.262 -5.069 -3.354 1.00 0.00 S ATOM 0 H CYS A 347 3.837 -2.666 -0.676 1.00 0.00 H new ATOM 0 HA CYS A 347 5.704 -4.542 -1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.605 -2.683 -3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.878 -3.425 -4.090 1.00 0.00 H new ATOM 0 HG CYS A 347 2.082 -4.765 -3.806 1.00 0.00 H new ATOM 134 N GLY A 348 5.911 -1.153 -1.850 1.00 0.00 N ATOM 135 CA GLY A 348 6.874 -0.038 -1.720 1.00 0.00 C ATOM 136 C GLY A 348 6.404 1.342 -2.161 1.00 0.00 C ATOM 137 O GLY A 348 7.025 1.952 -3.030 1.00 0.00 O ATOM 0 H GLY A 348 4.939 -0.845 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.177 0.026 -0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.764 -0.292 -2.295 1.00 0.00 H new ATOM 141 N LEU A 349 5.302 1.878 -1.566 1.00 0.00 N ATOM 142 CA LEU A 349 4.762 3.235 -1.795 1.00 0.00 C ATOM 143 C LEU A 349 4.315 3.918 -0.469 1.00 0.00 C ATOM 144 O LEU A 349 5.144 4.549 0.189 1.00 0.00 O ATOM 145 CB LEU A 349 3.718 3.262 -2.989 1.00 0.00 C ATOM 146 CG LEU A 349 3.145 4.635 -3.472 1.00 0.00 C ATOM 147 CD1 LEU A 349 4.215 5.717 -3.750 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.245 4.454 -4.716 1.00 0.00 C ATOM 0 H LEU A 349 4.750 1.351 -0.889 1.00 0.00 H new ATOM 0 HA LEU A 349 5.568 3.878 -2.148 1.00 0.00 H new ATOM 0 HB2 LEU A 349 4.189 2.783 -3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.873 2.637 -2.700 1.00 0.00 H new ATOM 0 HG LEU A 349 2.554 5.002 -2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 349 3.728 6.634 -4.080 1.00 0.00 H new ATOM 0 HD12 LEU A 349 4.779 5.913 -2.838 1.00 0.00 H new ATOM 0 HD13 LEU A 349 4.893 5.367 -4.528 1.00 0.00 H new ATOM 0 HD21 LEU A 349 1.860 5.424 -5.031 1.00 0.00 H new ATOM 0 HD22 LEU A 349 2.828 4.015 -5.526 1.00 0.00 H new ATOM 0 HD23 LEU A 349 1.412 3.796 -4.470 1.00 0.00 H new ATOM 160 N PHE A 350 3.007 3.823 -0.049 1.00 0.00 N ATOM 161 CA PHE A 350 2.416 4.468 1.130 1.00 0.00 C ATOM 162 C PHE A 350 1.492 3.497 1.921 1.00 0.00 C ATOM 163 O PHE A 350 1.366 3.659 3.167 1.00 0.00 O ATOM 164 CB PHE A 350 1.666 5.822 0.780 1.00 0.00 C ATOM 165 CG PHE A 350 0.140 5.781 0.645 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.529 4.845 -0.172 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.646 6.673 1.404 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.928 4.750 -0.163 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.045 6.618 1.366 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.690 5.645 0.596 1.00 0.00 C ATOM 0 H PHE A 350 2.324 3.265 -0.562 1.00 0.00 H new ATOM 0 HA PHE A 350 3.251 4.732 1.779 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.914 6.551 1.551 1.00 0.00 H new ATOM 0 HB3 PHE A 350 2.075 6.198 -0.158 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.045 4.192 -0.813 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.161 7.411 2.025 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.419 3.983 -0.744 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.627 7.329 1.933 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.768 5.585 0.587 1.00 0.00 H new TER 180 PHE A 350