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= -0.393 (180deg=-2.3!) USER MOD Single : A 343 ASN :FLIP amide:sc= 0.075! F(o=-0.9,f=0.075!) USER MOD Single : A 345 LYS NZ :NH3+ -142:sc= -0.411! (180deg=-2.56!) USER MOD Single : A 347 CYS SG : rot 137:sc= 0.0612 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.959 -2.527 -2.478 1.00 0.00 N ATOM 2 CA ILE A 340 -6.490 -1.180 -2.122 1.00 0.00 C ATOM 3 C ILE A 340 -5.345 -0.290 -1.588 1.00 0.00 C ATOM 4 O ILE A 340 -4.969 0.682 -2.238 1.00 0.00 O ATOM 5 CB ILE A 340 -7.744 -1.293 -1.183 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.935 -2.157 -1.749 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.309 0.120 -0.800 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.750 -3.681 -1.768 1.00 0.00 C ATOM 0 HA ILE A 340 -6.867 -0.676 -3.012 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.355 -1.814 -0.308 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.825 -1.932 -1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.136 -1.828 -2.769 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.176 0.001 -0.150 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.540 0.690 -0.279 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.604 0.651 -1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.643 -4.151 -2.181 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.888 -3.935 -2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.588 -4.041 -0.752 1.00 0.00 H new ATOM 19 N LYS A 341 -4.809 -0.588 -0.366 1.00 0.00 N ATOM 20 CA LYS A 341 -3.763 0.118 0.394 1.00 0.00 C ATOM 21 C LYS A 341 -2.518 -0.799 0.556 1.00 0.00 C ATOM 22 O LYS A 341 -1.391 -0.377 0.302 1.00 0.00 O ATOM 23 CB LYS A 341 -4.362 0.641 1.755 1.00 0.00 C ATOM 24 CG LYS A 341 -3.660 1.839 2.456 1.00 0.00 C ATOM 25 CD LYS A 341 -2.413 1.484 3.307 1.00 0.00 C ATOM 26 CE LYS A 341 -1.708 2.648 4.031 1.00 0.00 C ATOM 27 NZ LYS A 341 -0.928 3.465 3.097 1.00 0.00 N ATOM 0 H LYS A 341 -5.137 -1.406 0.148 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.417 0.999 -0.146 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.400 0.922 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.374 -0.194 2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.364 2.559 1.694 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -4.386 2.336 3.099 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.711 0.750 4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -1.685 0.999 2.656 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.450 3.271 4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.052 2.252 4.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.131 3.904 3.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.564 2.864 2.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.535 4.208 2.695 1.00 0.00 H new ATOM 41 N GLU A 342 -2.731 -2.098 0.927 1.00 0.00 N ATOM 42 CA GLU A 342 -1.847 -3.260 1.091 1.00 0.00 C ATOM 43 C GLU A 342 -0.955 -3.599 -0.136 1.00 0.00 C ATOM 44 O GLU A 342 0.266 -3.662 -0.009 1.00 0.00 O ATOM 45 CB GLU A 342 -2.697 -4.466 1.646 1.00 0.00 C ATOM 46 CG GLU A 342 -3.816 -5.117 0.749 1.00 0.00 C ATOM 47 CD GLU A 342 -4.564 -4.166 -0.169 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.288 -3.236 0.283 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.350 -4.265 -1.399 1.00 0.00 O ATOM 0 H GLU A 342 -3.686 -2.379 1.149 1.00 0.00 H new ATOM 0 HA GLU A 342 -1.086 -3.002 1.828 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.998 -5.257 1.919 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -3.174 -4.130 2.567 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.359 -5.896 0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.539 -5.606 1.401 1.00 0.00 H new ATOM 56 N ASN A 343 -1.540 -3.702 -1.379 1.00 0.00 N ATOM 57 CA ASN A 343 -0.881 -3.920 -2.695 1.00 0.00 C ATOM 58 C ASN A 343 0.213 -2.889 -3.157 1.00 0.00 C ATOM 59 O ASN A 343 0.861 -3.071 -4.189 1.00 0.00 O ATOM 60 CB ASN A 343 -1.965 -4.180 -3.822 1.00 0.00 C ATOM 61 CG ASN A 343 -2.690 -2.949 -4.408 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.050 -2.273 -5.388 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.811 -2.599 -4.045 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.552 -3.628 -1.482 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.278 -4.812 -2.527 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.478 -4.706 -4.643 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.720 -4.853 -3.415 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -4.291 -3.112 -3.305 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.262 -1.796 -4.484 1.00 0.00 H new ATOM 70 N LEU A 344 0.376 -1.760 -2.417 1.00 0.00 N ATOM 71 CA LEU A 344 1.366 -0.691 -2.550 1.00 0.00 C ATOM 72 C LEU A 344 2.143 -0.449 -1.232 1.00 0.00 C ATOM 73 O LEU A 344 3.356 -0.241 -1.280 1.00 0.00 O ATOM 74 CB LEU A 344 0.823 0.600 -3.256 1.00 0.00 C ATOM 75 CG LEU A 344 -0.402 1.347 -2.653 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.465 2.799 -3.178 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.752 0.652 -2.943 1.00 0.00 C ATOM 0 H LEU A 344 -0.254 -1.570 -1.637 1.00 0.00 H new ATOM 0 HA LEU A 344 2.115 -1.048 -3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.646 1.313 -3.310 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.568 0.329 -4.281 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.252 1.335 -1.573 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.328 3.305 -2.745 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.445 3.328 -2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.557 2.790 -4.264 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.561 1.227 -2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -1.906 0.591 -4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.742 -0.353 -2.520 1.00 0.00 H new ATOM 89 N LYS A 345 1.500 -0.518 -0.014 1.00 0.00 N ATOM 90 CA LYS A 345 2.100 -0.477 1.348 1.00 0.00 C ATOM 91 C LYS A 345 3.033 -1.670 1.697 1.00 0.00 C ATOM 92 O LYS A 345 4.041 -1.500 2.383 1.00 0.00 O ATOM 93 CB LYS A 345 0.978 -0.367 2.447 1.00 0.00 C ATOM 94 CG LYS A 345 1.402 0.163 3.855 1.00 0.00 C ATOM 95 CD LYS A 345 1.095 -0.753 5.070 1.00 0.00 C ATOM 96 CE LYS A 345 2.274 -1.513 5.723 1.00 0.00 C ATOM 97 NZ LYS A 345 2.837 -2.517 4.820 1.00 0.00 N ATOM 0 H LYS A 345 0.485 -0.609 0.032 1.00 0.00 H new ATOM 0 HA LYS A 345 2.731 0.412 1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.193 0.285 2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.536 -1.355 2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.475 0.355 3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.910 1.122 4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.625 -0.141 5.840 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.357 -1.490 4.754 1.00 0.00 H new ATOM 0 HE2 LYS A 345 3.051 -0.804 6.008 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.933 -1.997 6.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 3.101 -3.364 5.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 2.130 -2.773 4.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.681 -2.129 4.352 1.00 0.00 H new ATOM 111 N ASP A 346 2.689 -2.916 1.263 1.00 0.00 N ATOM 112 CA ASP A 346 3.442 -4.181 1.371 1.00 0.00 C ATOM 113 C ASP A 346 4.168 -4.553 0.040 1.00 0.00 C ATOM 114 O ASP A 346 4.398 -5.718 -0.298 1.00 0.00 O ATOM 115 CB ASP A 346 2.503 -5.289 1.966 1.00 0.00 C ATOM 116 CG ASP A 346 2.094 -4.898 3.369 1.00 0.00 C ATOM 117 OD1 ASP A 346 1.110 -4.119 3.525 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.858 -5.186 4.322 1.00 0.00 O ATOM 0 H ASP A 346 1.798 -3.064 0.788 1.00 0.00 H new ATOM 0 HA ASP A 346 4.268 -4.069 2.073 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.620 -5.409 1.338 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.018 -6.250 1.979 1.00 0.00 H new ATOM 123 N CYS A 347 4.579 -3.501 -0.733 1.00 0.00 N ATOM 124 CA CYS A 347 5.366 -3.463 -1.970 1.00 0.00 C ATOM 125 C CYS A 347 6.420 -2.331 -1.858 1.00 0.00 C ATOM 126 O CYS A 347 7.614 -2.628 -1.873 1.00 0.00 O ATOM 127 CB CYS A 347 4.463 -3.345 -3.245 1.00 0.00 C ATOM 128 SG CYS A 347 3.648 -4.934 -3.661 1.00 0.00 S ATOM 0 H CYS A 347 4.326 -2.553 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 347 5.892 -4.410 -2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.704 -2.580 -3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 347 5.069 -3.017 -4.089 1.00 0.00 H new ATOM 0 HG CYS A 347 2.410 -4.714 -3.990 1.00 0.00 H new ATOM 134 N GLY A 348 6.001 -1.024 -1.717 1.00 0.00 N ATOM 135 CA GLY A 348 6.883 0.133 -1.468 1.00 0.00 C ATOM 136 C GLY A 348 6.386 1.471 -1.978 1.00 0.00 C ATOM 137 O GLY A 348 6.990 2.049 -2.881 1.00 0.00 O ATOM 0 H GLY A 348 5.017 -0.762 -1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.047 0.215 -0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.852 -0.070 -1.924 1.00 0.00 H new ATOM 141 N LEU A 349 5.278 2.033 -1.396 1.00 0.00 N ATOM 142 CA LEU A 349 4.711 3.359 -1.725 1.00 0.00 C ATOM 143 C LEU A 349 4.334 4.167 -0.460 1.00 0.00 C ATOM 144 O LEU A 349 5.110 5.019 -0.027 1.00 0.00 O ATOM 145 CB LEU A 349 3.584 3.269 -2.827 1.00 0.00 C ATOM 146 CG LEU A 349 3.338 4.515 -3.739 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.562 4.141 -5.023 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.638 5.707 -3.051 1.00 0.00 C ATOM 0 H LEU A 349 4.750 1.553 -0.667 1.00 0.00 H new ATOM 0 HA LEU A 349 5.498 3.950 -2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.819 2.424 -3.475 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.646 3.034 -2.325 1.00 0.00 H new ATOM 0 HG LEU A 349 4.344 4.851 -3.989 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.411 5.034 -5.630 1.00 0.00 H new ATOM 0 HD12 LEU A 349 3.133 3.407 -5.592 1.00 0.00 H new ATOM 0 HD13 LEU A 349 1.594 3.718 -4.753 1.00 0.00 H new ATOM 0 HD21 LEU A 349 2.514 6.519 -3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 349 1.660 5.393 -2.685 1.00 0.00 H new ATOM 0 HD23 LEU A 349 3.245 6.051 -2.214 1.00 0.00 H new ATOM 160 N PHE A 350 3.119 3.944 0.136 1.00 0.00 N ATOM 161 CA PHE A 350 2.546 4.671 1.275 1.00 0.00 C ATOM 162 C PHE A 350 1.819 3.736 2.277 1.00 0.00 C ATOM 163 O PHE A 350 1.630 4.141 3.459 1.00 0.00 O ATOM 164 CB PHE A 350 1.561 5.822 0.813 1.00 0.00 C ATOM 165 CG PHE A 350 0.087 5.472 0.607 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.357 4.290 -0.033 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.897 6.353 1.112 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.723 3.975 -0.111 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.256 6.056 1.003 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.668 4.871 0.388 1.00 0.00 C ATOM 0 H PHE A 350 2.495 3.209 -0.197 1.00 0.00 H new ATOM 0 HA PHE A 350 3.396 5.122 1.787 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.613 6.621 1.552 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.941 6.229 -0.124 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.368 3.619 -0.469 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.591 7.272 1.590 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.040 3.043 -0.555 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.991 6.744 1.395 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.721 4.648 0.299 1.00 0.00 H new TER 180 PHE A 350