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+ -162:sc= -0.147! (180deg=-0.736) USER MOD Single : A 343 ASN :FLIP amide:sc= -0.0613! F(o=-0.84,f=-0.061!) USER MOD Single : A 345 LYS NZ :NH3+ -140:sc= -0.331! (180deg=-2.4!) USER MOD Single : A 347 CYS SG : rot 143:sc= 0.063 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.851 -2.457 -2.130 1.00 0.00 N ATOM 2 CA ILE A 340 -6.266 -1.081 -1.720 1.00 0.00 C ATOM 3 C ILE A 340 -5.104 -0.351 -1.020 1.00 0.00 C ATOM 4 O ILE A 340 -4.736 0.750 -1.430 1.00 0.00 O ATOM 5 CB ILE A 340 -7.618 -1.076 -0.909 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.806 -1.883 -1.553 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.100 0.388 -0.642 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.757 -3.417 -1.441 1.00 0.00 C ATOM 0 HA ILE A 340 -6.492 -0.507 -2.619 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.365 -1.593 0.017 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.734 -1.540 -1.095 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -8.857 -1.623 -2.610 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.034 0.367 -0.081 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.343 0.921 -0.066 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.259 0.898 -1.592 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.634 -3.845 -1.926 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.856 -3.789 -1.928 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.746 -3.705 -0.390 1.00 0.00 H new ATOM 19 N LYS A 341 -4.529 -0.932 0.070 1.00 0.00 N ATOM 20 CA LYS A 341 -3.355 -0.461 0.822 1.00 0.00 C ATOM 21 C LYS A 341 -2.203 -1.455 0.630 1.00 0.00 C ATOM 22 O LYS A 341 -1.157 -1.081 0.109 1.00 0.00 O ATOM 23 CB LYS A 341 -3.664 -0.177 2.338 1.00 0.00 C ATOM 24 CG LYS A 341 -4.271 1.223 2.644 1.00 0.00 C ATOM 25 CD LYS A 341 -3.339 2.437 2.384 1.00 0.00 C ATOM 26 CE LYS A 341 -2.165 2.619 3.371 1.00 0.00 C ATOM 27 NZ LYS A 341 -1.190 3.566 2.828 1.00 0.00 N ATOM 0 H LYS A 341 -4.905 -1.795 0.463 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.056 0.507 0.419 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -4.353 -0.940 2.700 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -2.740 -0.286 2.906 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -5.172 1.346 2.043 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -4.579 1.243 3.689 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.930 2.345 1.378 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.944 3.343 2.401 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.539 2.980 4.329 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.685 1.658 3.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.285 3.457 3.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -1.051 3.378 1.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.541 4.537 2.955 1.00 0.00 H new ATOM 41 N GLU A 342 -2.397 -2.761 0.987 1.00 0.00 N ATOM 42 CA GLU A 342 -1.548 -3.961 0.882 1.00 0.00 C ATOM 43 C GLU A 342 -0.713 -4.130 -0.428 1.00 0.00 C ATOM 44 O GLU A 342 0.509 -4.256 -0.375 1.00 0.00 O ATOM 45 CB GLU A 342 -2.429 -5.212 1.273 1.00 0.00 C ATOM 46 CG GLU A 342 -3.633 -5.646 0.359 1.00 0.00 C ATOM 47 CD GLU A 342 -4.380 -4.534 -0.361 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.072 -3.666 0.242 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.218 -4.466 -1.605 1.00 0.00 O ATOM 0 H GLU A 342 -3.286 -3.017 1.416 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.729 -3.843 1.592 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.759 -6.068 1.353 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.830 -5.027 2.270 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.258 -6.344 -0.390 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.347 -6.193 0.974 1.00 0.00 H new ATOM 56 N ASN A 343 -1.357 -3.989 -1.632 1.00 0.00 N ATOM 57 CA ASN A 343 -0.787 -3.961 -2.998 1.00 0.00 C ATOM 58 C ASN A 343 0.265 -2.850 -3.333 1.00 0.00 C ATOM 59 O ASN A 343 0.896 -2.891 -4.389 1.00 0.00 O ATOM 60 CB ASN A 343 -1.949 -4.033 -4.066 1.00 0.00 C ATOM 61 CG ASN A 343 -2.722 -2.734 -4.351 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.242 -1.978 -5.365 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.734 -2.372 -3.748 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.371 -3.884 -1.660 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.165 -4.855 -3.044 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.523 -4.386 -5.005 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.664 -4.787 -3.737 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -4.101 -2.937 -2.983 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.204 -1.507 -4.014 1.00 0.00 H new ATOM 70 N LEU A 344 0.442 -1.822 -2.448 1.00 0.00 N ATOM 71 CA LEU A 344 1.396 -0.707 -2.524 1.00 0.00 C ATOM 72 C LEU A 344 2.165 -0.470 -1.200 1.00 0.00 C ATOM 73 O LEU A 344 3.383 -0.298 -1.239 1.00 0.00 O ATOM 74 CB LEU A 344 0.818 0.579 -3.214 1.00 0.00 C ATOM 75 CG LEU A 344 -0.366 1.335 -2.546 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.442 2.786 -3.066 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.731 0.651 -2.756 1.00 0.00 C ATOM 0 H LEU A 344 -0.129 -1.761 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 344 2.173 -1.025 -3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.638 1.288 -3.325 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.502 0.298 -4.219 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.160 1.323 -1.476 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.276 3.300 -2.588 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.487 3.306 -2.832 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.591 2.778 -4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.509 1.233 -2.263 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -1.946 0.588 -3.823 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.704 -0.352 -2.331 1.00 0.00 H new ATOM 89 N LYS A 345 1.507 -0.502 0.003 1.00 0.00 N ATOM 90 CA LYS A 345 2.030 -0.400 1.384 1.00 0.00 C ATOM 91 C LYS A 345 2.988 -1.539 1.821 1.00 0.00 C ATOM 92 O LYS A 345 3.911 -1.311 2.608 1.00 0.00 O ATOM 93 CB LYS A 345 0.849 -0.317 2.428 1.00 0.00 C ATOM 94 CG LYS A 345 1.163 0.329 3.812 1.00 0.00 C ATOM 95 CD LYS A 345 0.814 -0.521 5.066 1.00 0.00 C ATOM 96 CE LYS A 345 1.973 -1.239 5.790 1.00 0.00 C ATOM 97 NZ LYS A 345 2.564 -2.284 4.949 1.00 0.00 N ATOM 0 H LYS A 345 0.493 -0.612 0.017 1.00 0.00 H new ATOM 0 HA LYS A 345 2.621 0.516 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.034 0.244 1.971 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.482 -1.328 2.603 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.226 0.566 3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.623 1.274 3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.321 0.131 5.787 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.086 -1.275 4.768 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.739 -0.513 6.063 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.607 -1.680 6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.784 -3.116 5.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.890 -2.552 4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.438 -1.926 4.513 1.00 0.00 H new ATOM 111 N ASP A 346 2.718 -2.797 1.368 1.00 0.00 N ATOM 112 CA ASP A 346 3.505 -4.025 1.576 1.00 0.00 C ATOM 113 C ASP A 346 4.346 -4.432 0.316 1.00 0.00 C ATOM 114 O ASP A 346 4.917 -5.524 0.242 1.00 0.00 O ATOM 115 CB ASP A 346 2.566 -5.150 2.151 1.00 0.00 C ATOM 116 CG ASP A 346 2.011 -4.715 3.495 1.00 0.00 C ATOM 117 OD1 ASP A 346 1.001 -3.952 3.521 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.674 -4.946 4.537 1.00 0.00 O ATOM 0 H ASP A 346 1.884 -2.981 0.810 1.00 0.00 H new ATOM 0 HA ASP A 346 4.275 -3.843 2.326 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.750 -5.346 1.456 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.122 -6.081 2.260 1.00 0.00 H new ATOM 123 N CYS A 347 4.484 -3.503 -0.685 1.00 0.00 N ATOM 124 CA CYS A 347 5.276 -3.549 -1.923 1.00 0.00 C ATOM 125 C CYS A 347 6.357 -2.442 -1.911 1.00 0.00 C ATOM 126 O CYS A 347 7.543 -2.765 -2.014 1.00 0.00 O ATOM 127 CB CYS A 347 4.366 -3.513 -3.201 1.00 0.00 C ATOM 128 SG CYS A 347 3.329 -5.014 -3.367 1.00 0.00 S ATOM 0 H CYS A 347 3.983 -2.617 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 347 5.798 -4.505 -1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.723 -2.634 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.993 -3.409 -4.087 1.00 0.00 H new ATOM 0 HG CYS A 347 2.165 -4.687 -3.844 1.00 0.00 H new ATOM 134 N GLY A 348 5.986 -1.124 -1.779 1.00 0.00 N ATOM 135 CA GLY A 348 6.913 0.022 -1.633 1.00 0.00 C ATOM 136 C GLY A 348 6.413 1.366 -2.119 1.00 0.00 C ATOM 137 O GLY A 348 7.002 1.943 -3.035 1.00 0.00 O ATOM 0 H GLY A 348 5.007 -0.838 -1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.174 0.117 -0.579 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.832 -0.213 -2.169 1.00 0.00 H new ATOM 141 N LEU A 349 5.313 1.909 -1.511 1.00 0.00 N ATOM 142 CA LEU A 349 4.741 3.244 -1.793 1.00 0.00 C ATOM 143 C LEU A 349 4.318 3.969 -0.484 1.00 0.00 C ATOM 144 O LEU A 349 5.123 4.720 0.067 1.00 0.00 O ATOM 145 CB LEU A 349 3.643 3.191 -2.930 1.00 0.00 C ATOM 146 CG LEU A 349 3.403 4.477 -3.795 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.673 4.131 -5.119 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.664 5.621 -3.072 1.00 0.00 C ATOM 0 H LEU A 349 4.793 1.406 -0.792 1.00 0.00 H new ATOM 0 HA LEU A 349 5.522 3.877 -2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.906 2.379 -3.608 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.695 2.923 -2.464 1.00 0.00 H new ATOM 0 HG LEU A 349 4.404 4.855 -4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.520 5.041 -5.699 1.00 0.00 H new ATOM 0 HD12 LEU A 349 3.278 3.431 -5.696 1.00 0.00 H new ATOM 0 HD13 LEU A 349 1.708 3.677 -4.894 1.00 0.00 H new ATOM 0 HD21 LEU A 349 2.546 6.465 -3.752 1.00 0.00 H new ATOM 0 HD22 LEU A 349 1.682 5.274 -2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 349 3.241 5.934 -2.202 1.00 0.00 H new ATOM 160 N PHE A 350 3.057 3.786 0.030 1.00 0.00 N ATOM 161 CA PHE A 350 2.497 4.431 1.222 1.00 0.00 C ATOM 162 C PHE A 350 1.570 3.471 2.014 1.00 0.00 C ATOM 163 O PHE A 350 1.439 3.646 3.260 1.00 0.00 O ATOM 164 CB PHE A 350 1.742 5.798 0.917 1.00 0.00 C ATOM 165 CG PHE A 350 0.223 5.764 0.683 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.421 4.795 -0.117 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.593 6.716 1.338 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.820 4.731 -0.202 1.00 0.00 C ATOM 169 CE2 PHE A 350 -1.991 6.681 1.220 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.604 5.688 0.455 1.00 0.00 C ATOM 0 H PHE A 350 2.391 3.152 -0.411 1.00 0.00 H new ATOM 0 HA PHE A 350 3.360 4.680 1.840 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.933 6.475 1.750 1.00 0.00 H new ATOM 0 HB3 PHE A 350 2.203 6.241 0.034 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.176 4.089 -0.675 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.131 7.484 1.940 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.292 3.945 -0.773 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.593 7.424 1.722 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.680 5.657 0.370 1.00 0.00 H new TER 180 PHE A 350