USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 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+ -160:sc= -0.407! (180deg=-0.767) USER MOD Single : A 343 ASN : amide:sc= -0.79 K(o=-0.79,f=-0.15!) USER MOD Single : A 345 LYS NZ :NH3+ -174:sc= 1.14 (180deg=0.806) USER MOD Single : A 347 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.801 -2.246 -2.029 1.00 0.00 N ATOM 2 CA ILE A 340 -6.257 -0.908 -1.550 1.00 0.00 C ATOM 3 C ILE A 340 -5.104 -0.186 -0.813 1.00 0.00 C ATOM 4 O ILE A 340 -4.717 0.906 -1.217 1.00 0.00 O ATOM 5 CB ILE A 340 -7.615 -1.002 -0.763 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.818 -1.605 -1.579 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.052 0.397 -0.205 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.790 -3.115 -1.858 1.00 0.00 C ATOM 0 HA ILE A 340 -6.500 -0.272 -2.402 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.396 -1.697 0.048 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.739 -1.378 -1.041 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -8.871 -1.086 -2.536 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -8.994 0.296 0.333 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.286 0.774 0.472 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.180 1.095 -1.032 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.676 -3.396 -2.427 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.897 -3.363 -2.431 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.777 -3.659 -0.914 1.00 0.00 H new ATOM 19 N LYS A 341 -4.550 -0.792 0.279 1.00 0.00 N ATOM 20 CA LYS A 341 -3.338 -0.371 0.998 1.00 0.00 C ATOM 21 C LYS A 341 -2.227 -1.405 0.769 1.00 0.00 C ATOM 22 O LYS A 341 -1.182 -1.062 0.217 1.00 0.00 O ATOM 23 CB LYS A 341 -3.607 -0.083 2.527 1.00 0.00 C ATOM 24 CG LYS A 341 -4.202 1.312 2.846 1.00 0.00 C ATOM 25 CD LYS A 341 -3.270 2.522 2.545 1.00 0.00 C ATOM 26 CE LYS A 341 -2.059 2.707 3.481 1.00 0.00 C ATOM 27 NZ LYS A 341 -1.134 3.680 2.907 1.00 0.00 N ATOM 0 H LYS A 341 -4.967 -1.627 0.691 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.005 0.584 0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -4.287 -0.845 2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -2.668 -0.192 3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -5.123 1.434 2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -4.474 1.339 3.901 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.900 2.422 1.524 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.870 3.431 2.579 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.394 3.045 4.462 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.553 1.753 3.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.194 3.560 3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -1.067 3.531 1.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.481 4.642 3.096 1.00 0.00 H new ATOM 41 N GLU A 342 -2.460 -2.702 1.119 1.00 0.00 N ATOM 42 CA GLU A 342 -1.648 -3.928 1.020 1.00 0.00 C ATOM 43 C GLU A 342 -0.797 -4.112 -0.267 1.00 0.00 C ATOM 44 O GLU A 342 0.426 -4.235 -0.191 1.00 0.00 O ATOM 45 CB GLU A 342 -2.559 -5.158 1.394 1.00 0.00 C ATOM 46 CG GLU A 342 -3.763 -5.563 0.475 1.00 0.00 C ATOM 47 CD GLU A 342 -4.476 -4.428 -0.252 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.114 -3.524 0.356 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.330 -4.369 -1.496 1.00 0.00 O ATOM 0 H GLU A 342 -3.361 -2.932 1.539 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.841 -3.835 1.747 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.908 -6.028 1.474 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.962 -4.969 2.389 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.400 -6.271 -0.270 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.496 -6.091 1.086 1.00 0.00 H new ATOM 56 N ASN A 343 -1.424 -3.995 -1.482 1.00 0.00 N ATOM 57 CA ASN A 343 -0.834 -4.036 -2.838 1.00 0.00 C ATOM 58 C ASN A 343 0.302 -3.016 -3.182 1.00 0.00 C ATOM 59 O ASN A 343 1.065 -3.236 -4.123 1.00 0.00 O ATOM 60 CB ASN A 343 -1.980 -4.046 -3.935 1.00 0.00 C ATOM 61 CG ASN A 343 -2.666 -2.701 -4.217 1.00 0.00 C ATOM 62 OD1 ASN A 343 -3.602 -2.246 -3.555 1.00 0.00 O ATOM 63 ND2 ASN A 343 -2.186 -2.005 -5.274 1.00 0.00 N ATOM 0 H ASN A 343 -2.434 -3.859 -1.527 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.282 -4.976 -2.845 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.556 -4.416 -4.869 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.743 -4.761 -3.626 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -2.598 -1.106 -5.522 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -1.412 -2.380 -5.822 1.00 0.00 H new ATOM 70 N LEU A 344 0.394 -1.876 -2.427 1.00 0.00 N ATOM 71 CA LEU A 344 1.371 -0.786 -2.534 1.00 0.00 C ATOM 72 C LEU A 344 2.139 -0.499 -1.215 1.00 0.00 C ATOM 73 O LEU A 344 3.345 -0.252 -1.257 1.00 0.00 O ATOM 74 CB LEU A 344 0.811 0.483 -3.255 1.00 0.00 C ATOM 75 CG LEU A 344 -0.366 1.277 -2.607 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.458 2.693 -3.221 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.741 0.592 -2.729 1.00 0.00 C ATOM 0 H LEU A 344 -0.273 -1.700 -1.675 1.00 0.00 H new ATOM 0 HA LEU A 344 2.144 -1.157 -3.207 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.641 1.177 -3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.490 0.178 -4.251 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.130 1.322 -1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.283 3.236 -2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.474 3.229 -3.042 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.630 2.614 -4.294 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.500 1.212 -2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -1.989 0.460 -3.782 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.707 -0.381 -2.239 1.00 0.00 H new ATOM 89 N LYS A 345 1.488 -0.566 -0.013 1.00 0.00 N ATOM 90 CA LYS A 345 2.029 -0.455 1.362 1.00 0.00 C ATOM 91 C LYS A 345 2.965 -1.615 1.793 1.00 0.00 C ATOM 92 O LYS A 345 3.890 -1.399 2.582 1.00 0.00 O ATOM 93 CB LYS A 345 0.883 -0.278 2.435 1.00 0.00 C ATOM 94 CG LYS A 345 1.307 0.298 3.825 1.00 0.00 C ATOM 95 CD LYS A 345 0.873 -0.490 5.095 1.00 0.00 C ATOM 96 CE LYS A 345 1.166 -2.010 5.173 1.00 0.00 C ATOM 97 NZ LYS A 345 2.591 -2.359 5.016 1.00 0.00 N ATOM 0 H LYS A 345 0.479 -0.713 0.009 1.00 0.00 H new ATOM 0 HA LYS A 345 2.645 0.443 1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.120 0.377 2.014 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.415 -1.249 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.394 0.381 3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.909 1.310 3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 345 1.350 -0.018 5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 345 -0.202 -0.356 5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 345 0.814 -2.388 6.133 1.00 0.00 H new ATOM 0 HE3 LYS A 345 0.591 -2.520 4.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.693 -3.393 4.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 2.955 -1.943 4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.130 -1.988 5.824 1.00 0.00 H new ATOM 111 N ASP A 346 2.712 -2.877 1.345 1.00 0.00 N ATOM 112 CA ASP A 346 3.563 -4.069 1.512 1.00 0.00 C ATOM 113 C ASP A 346 4.482 -4.366 0.275 1.00 0.00 C ATOM 114 O ASP A 346 5.202 -5.367 0.244 1.00 0.00 O ATOM 115 CB ASP A 346 2.703 -5.285 1.993 1.00 0.00 C ATOM 116 CG ASP A 346 2.042 -4.962 3.325 1.00 0.00 C ATOM 117 OD1 ASP A 346 2.764 -4.874 4.354 1.00 0.00 O ATOM 118 OD2 ASP A 346 0.828 -4.646 3.339 1.00 0.00 O ATOM 0 H ASP A 346 1.858 -3.091 0.830 1.00 0.00 H new ATOM 0 HA ASP A 346 4.283 -3.859 2.303 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.943 -5.520 1.248 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.333 -6.169 2.095 1.00 0.00 H new ATOM 123 N CYS A 347 4.512 -3.435 -0.735 1.00 0.00 N ATOM 124 CA CYS A 347 5.395 -3.359 -1.908 1.00 0.00 C ATOM 125 C CYS A 347 6.483 -2.273 -1.678 1.00 0.00 C ATOM 126 O CYS A 347 7.673 -2.598 -1.651 1.00 0.00 O ATOM 127 CB CYS A 347 4.577 -3.134 -3.230 1.00 0.00 C ATOM 128 SG CYS A 347 5.511 -3.482 -4.773 1.00 0.00 S ATOM 0 H CYS A 347 3.852 -2.657 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 347 5.904 -4.314 -2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.691 -3.768 -3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.230 -2.101 -3.256 1.00 0.00 H new ATOM 0 HG CYS A 347 4.745 -3.268 -5.801 1.00 0.00 H new ATOM 134 N GLY A 348 6.079 -0.972 -1.487 1.00 0.00 N ATOM 135 CA GLY A 348 6.955 0.170 -1.159 1.00 0.00 C ATOM 136 C GLY A 348 6.530 1.530 -1.683 1.00 0.00 C ATOM 137 O GLY A 348 7.343 2.221 -2.299 1.00 0.00 O ATOM 0 H GLY A 348 5.099 -0.699 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.038 0.234 -0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.952 -0.046 -1.542 1.00 0.00 H new ATOM 141 N LEU A 349 5.257 1.963 -1.439 1.00 0.00 N ATOM 142 CA LEU A 349 4.687 3.274 -1.823 1.00 0.00 C ATOM 143 C LEU A 349 4.234 4.112 -0.594 1.00 0.00 C ATOM 144 O LEU A 349 4.964 5.016 -0.180 1.00 0.00 O ATOM 145 CB LEU A 349 3.598 3.119 -2.957 1.00 0.00 C ATOM 146 CG LEU A 349 3.392 4.306 -3.957 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.682 3.837 -5.251 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.674 5.536 -3.360 1.00 0.00 C ATOM 0 H LEU A 349 4.580 1.378 -0.949 1.00 0.00 H new ATOM 0 HA LEU A 349 5.484 3.870 -2.267 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.849 2.233 -3.540 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.641 2.922 -2.474 1.00 0.00 H new ATOM 0 HG LEU A 349 4.400 4.643 -4.199 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.554 4.685 -5.924 1.00 0.00 H new ATOM 0 HD12 LEU A 349 3.286 3.073 -5.741 1.00 0.00 H new ATOM 0 HD13 LEU A 349 1.706 3.422 -5.000 1.00 0.00 H new ATOM 0 HD21 LEU A 349 2.576 6.307 -4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 349 1.684 5.245 -3.009 1.00 0.00 H new ATOM 0 HD23 LEU A 349 3.255 5.926 -2.524 1.00 0.00 H new ATOM 160 N PHE A 350 3.018 3.867 -0.006 1.00 0.00 N ATOM 161 CA PHE A 350 2.423 4.588 1.130 1.00 0.00 C ATOM 162 C PHE A 350 1.586 3.638 2.026 1.00 0.00 C ATOM 163 O PHE A 350 1.466 3.905 3.255 1.00 0.00 O ATOM 164 CB PHE A 350 1.575 5.857 0.692 1.00 0.00 C ATOM 165 CG PHE A 350 0.068 5.689 0.496 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.496 4.624 -0.238 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.816 6.615 1.092 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.886 4.444 -0.299 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.206 6.462 0.994 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.739 5.369 0.314 1.00 0.00 C ATOM 0 H PHE A 350 2.410 3.120 -0.342 1.00 0.00 H new ATOM 0 HA PHE A 350 3.259 4.967 1.718 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.728 6.634 1.441 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.993 6.229 -0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.152 3.937 -0.761 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.413 7.458 1.634 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.298 3.592 -0.819 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.863 7.191 1.445 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.809 5.236 0.260 1.00 0.00 H new TER 180 PHE A 350