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+ -132:sc= -0.193! (180deg=-3.33!) USER MOD Single : A 343 ASN :FLIP amide:sc= 0.06! F(o=-0.92,f=0.06!) USER MOD Single : A 345 LYS NZ :NH3+ -137:sc= -0.288 (180deg=-2.36!) USER MOD Single : A 347 CYS SG : rot 137:sc= 0.0503 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.947 -2.499 -2.360 1.00 0.00 N ATOM 2 CA ILE A 340 -6.465 -1.177 -1.903 1.00 0.00 C ATOM 3 C ILE A 340 -5.341 -0.360 -1.246 1.00 0.00 C ATOM 4 O ILE A 340 -4.998 0.718 -1.725 1.00 0.00 O ATOM 5 CB ILE A 340 -7.759 -1.335 -1.017 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.943 -2.147 -1.670 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.315 0.068 -0.576 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.773 -3.669 -1.776 1.00 0.00 C ATOM 0 HA ILE A 340 -6.791 -0.601 -2.769 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.412 -1.920 -0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.847 -1.947 -1.096 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.109 -1.755 -2.673 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.208 -0.070 0.034 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.557 0.594 0.004 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.567 0.654 -1.460 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.658 -4.102 -2.243 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.895 -3.896 -2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.645 -4.091 -0.779 1.00 0.00 H new ATOM 19 N LYS A 341 -4.778 -0.852 -0.107 1.00 0.00 N ATOM 20 CA LYS A 341 -3.721 -0.269 0.730 1.00 0.00 C ATOM 21 C LYS A 341 -2.466 -1.171 0.678 1.00 0.00 C ATOM 22 O LYS A 341 -1.375 -0.707 0.338 1.00 0.00 O ATOM 23 CB LYS A 341 -4.277 -0.010 2.186 1.00 0.00 C ATOM 24 CG LYS A 341 -3.358 0.672 3.240 1.00 0.00 C ATOM 25 CD LYS A 341 -2.683 1.996 2.797 1.00 0.00 C ATOM 26 CE LYS A 341 -1.910 2.733 3.905 1.00 0.00 C ATOM 27 NZ LYS A 341 -1.006 3.718 3.308 1.00 0.00 N ATOM 0 H LYS A 341 -5.089 -1.747 0.272 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.411 0.705 0.351 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.175 0.600 2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.587 -0.972 2.595 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.949 0.870 4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -2.577 -0.034 3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -1.997 1.780 1.978 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.450 2.664 2.404 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.608 3.228 4.580 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.342 2.019 4.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.061 3.624 3.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.943 3.555 2.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.371 4.676 3.485 1.00 0.00 H new ATOM 41 N GLU A 342 -2.626 -2.501 0.957 1.00 0.00 N ATOM 42 CA GLU A 342 -1.707 -3.649 0.944 1.00 0.00 C ATOM 43 C GLU A 342 -0.842 -3.805 -0.345 1.00 0.00 C ATOM 44 O GLU A 342 0.387 -3.841 -0.261 1.00 0.00 O ATOM 45 CB GLU A 342 -2.533 -4.934 1.346 1.00 0.00 C ATOM 46 CG GLU A 342 -3.682 -5.469 0.415 1.00 0.00 C ATOM 47 CD GLU A 342 -4.465 -4.421 -0.373 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.201 -3.566 0.187 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.272 -4.372 -1.611 1.00 0.00 O ATOM 0 H GLU A 342 -3.552 -2.823 1.238 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.926 -3.474 1.684 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.819 -5.747 1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.975 -4.739 2.323 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.247 -6.173 -0.294 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.386 -6.030 1.030 1.00 0.00 H new ATOM 56 N ASN A 343 -1.461 -3.770 -1.575 1.00 0.00 N ATOM 57 CA ASN A 343 -0.842 -3.788 -2.923 1.00 0.00 C ATOM 58 C ASN A 343 0.194 -2.664 -3.285 1.00 0.00 C ATOM 59 O ASN A 343 0.814 -2.710 -4.345 1.00 0.00 O ATOM 60 CB ASN A 343 -1.961 -3.954 -4.029 1.00 0.00 C ATOM 61 CG ASN A 343 -2.743 -2.700 -4.442 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.191 -1.950 -5.419 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.828 -2.389 -3.956 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.478 -3.725 -1.639 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.190 -4.661 -2.894 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.492 -4.367 -4.922 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.677 -4.695 -3.674 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -4.239 -2.961 -3.218 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.318 -1.559 -4.291 1.00 0.00 H new ATOM 70 N LEU A 344 0.351 -1.629 -2.411 1.00 0.00 N ATOM 71 CA LEU A 344 1.273 -0.494 -2.473 1.00 0.00 C ATOM 72 C LEU A 344 2.034 -0.252 -1.139 1.00 0.00 C ATOM 73 O LEU A 344 3.234 0.008 -1.175 1.00 0.00 O ATOM 74 CB LEU A 344 0.659 0.783 -3.130 1.00 0.00 C ATOM 75 CG LEU A 344 -0.554 1.501 -2.466 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.646 2.942 -3.012 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.892 0.770 -2.695 1.00 0.00 C ATOM 0 H LEU A 344 -0.227 -1.579 -1.572 1.00 0.00 H new ATOM 0 HA LEU A 344 2.054 -0.784 -3.176 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.460 1.517 -3.219 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.360 0.513 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.381 1.503 -1.390 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.493 3.452 -2.552 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.273 3.480 -2.777 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.783 2.913 -4.093 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.696 1.321 -2.207 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.093 0.705 -3.764 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.834 -0.234 -2.275 1.00 0.00 H new ATOM 89 N LYS A 345 1.383 -0.381 0.070 1.00 0.00 N ATOM 90 CA LYS A 345 1.958 -0.316 1.436 1.00 0.00 C ATOM 91 C LYS A 345 2.923 -1.481 1.794 1.00 0.00 C ATOM 92 O LYS A 345 3.887 -1.297 2.543 1.00 0.00 O ATOM 93 CB LYS A 345 0.823 -0.256 2.530 1.00 0.00 C ATOM 94 CG LYS A 345 1.210 0.293 3.941 1.00 0.00 C ATOM 95 CD LYS A 345 0.839 -0.613 5.148 1.00 0.00 C ATOM 96 CE LYS A 345 1.972 -1.442 5.816 1.00 0.00 C ATOM 97 NZ LYS A 345 2.565 -2.423 4.901 1.00 0.00 N ATOM 0 H LYS A 345 0.376 -0.543 0.101 1.00 0.00 H new ATOM 0 HA LYS A 345 2.548 0.600 1.432 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.012 0.360 2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.426 -1.263 2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.286 0.467 3.959 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.729 1.261 4.077 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.392 0.020 5.915 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.067 -1.308 4.818 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.750 -0.767 6.173 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.573 -1.959 6.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.702 -3.325 5.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.931 -2.569 4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.484 -2.072 4.563 1.00 0.00 H new ATOM 111 N ASP A 346 2.625 -2.718 1.304 1.00 0.00 N ATOM 112 CA ASP A 346 3.414 -3.957 1.422 1.00 0.00 C ATOM 113 C ASP A 346 4.226 -4.279 0.121 1.00 0.00 C ATOM 114 O ASP A 346 4.716 -5.389 -0.080 1.00 0.00 O ATOM 115 CB ASP A 346 2.494 -5.122 1.950 1.00 0.00 C ATOM 116 CG ASP A 346 1.958 -4.760 3.327 1.00 0.00 C ATOM 117 OD1 ASP A 346 0.962 -3.986 3.420 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.636 -5.065 4.340 1.00 0.00 O ATOM 0 H ASP A 346 1.764 -2.875 0.781 1.00 0.00 H new ATOM 0 HA ASP A 346 4.195 -3.822 2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.668 -5.289 1.259 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.060 -6.052 2.001 1.00 0.00 H new ATOM 123 N CYS A 347 4.407 -3.258 -0.777 1.00 0.00 N ATOM 124 CA CYS A 347 5.208 -3.219 -2.008 1.00 0.00 C ATOM 125 C CYS A 347 6.266 -2.094 -1.901 1.00 0.00 C ATOM 126 O CYS A 347 7.460 -2.396 -1.940 1.00 0.00 O ATOM 127 CB CYS A 347 4.330 -3.112 -3.294 1.00 0.00 C ATOM 128 SG CYS A 347 3.485 -4.685 -3.675 1.00 0.00 S ATOM 0 H CYS A 347 3.942 -2.363 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 347 5.732 -4.169 -2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.588 -2.324 -3.163 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.956 -2.823 -4.138 1.00 0.00 H new ATOM 0 HG CYS A 347 2.252 -4.445 -4.011 1.00 0.00 H new ATOM 134 N GLY A 348 5.868 -0.782 -1.753 1.00 0.00 N ATOM 135 CA GLY A 348 6.782 0.357 -1.518 1.00 0.00 C ATOM 136 C GLY A 348 6.328 1.736 -1.963 1.00 0.00 C ATOM 137 O GLY A 348 7.033 2.377 -2.741 1.00 0.00 O ATOM 0 H GLY A 348 4.888 -0.502 -1.797 1.00 0.00 H new ATOM 0 HA2 GLY A 348 6.991 0.403 -0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.725 0.138 -2.019 1.00 0.00 H new ATOM 141 N LEU A 349 5.158 2.240 -1.463 1.00 0.00 N ATOM 142 CA LEU A 349 4.623 3.601 -1.700 1.00 0.00 C ATOM 143 C LEU A 349 4.207 4.303 -0.382 1.00 0.00 C ATOM 144 O LEU A 349 4.976 5.111 0.140 1.00 0.00 O ATOM 145 CB LEU A 349 3.496 3.673 -2.815 1.00 0.00 C ATOM 146 CG LEU A 349 3.935 3.442 -4.294 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.721 3.388 -5.254 1.00 0.00 C ATOM 148 CD2 LEU A 349 4.958 4.493 -4.798 1.00 0.00 C ATOM 0 H LEU A 349 4.548 1.683 -0.865 1.00 0.00 H new ATOM 0 HA LEU A 349 5.456 4.168 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 349 2.733 2.934 -2.571 1.00 0.00 H new ATOM 0 HB3 LEU A 349 3.023 4.653 -2.753 1.00 0.00 H new ATOM 0 HG LEU A 349 4.432 2.472 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 349 3.070 3.226 -6.274 1.00 0.00 H new ATOM 0 HD12 LEU A 349 2.062 2.570 -4.962 1.00 0.00 H new ATOM 0 HD13 LEU A 349 2.175 4.330 -5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 349 5.223 4.276 -5.833 1.00 0.00 H new ATOM 0 HD22 LEU A 349 4.517 5.488 -4.737 1.00 0.00 H new ATOM 0 HD23 LEU A 349 5.854 4.455 -4.179 1.00 0.00 H new ATOM 160 N PHE A 350 2.979 4.050 0.174 1.00 0.00 N ATOM 161 CA PHE A 350 2.410 4.722 1.358 1.00 0.00 C ATOM 162 C PHE A 350 1.687 3.733 2.311 1.00 0.00 C ATOM 163 O PHE A 350 1.652 3.991 3.547 1.00 0.00 O ATOM 164 CB PHE A 350 1.458 5.935 0.974 1.00 0.00 C ATOM 165 CG PHE A 350 -0.047 5.671 0.821 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.563 4.570 0.106 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.968 6.531 1.459 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.941 4.311 0.071 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.347 6.291 1.401 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.831 5.179 0.711 1.00 0.00 C ATOM 0 H PHE A 350 2.349 3.347 -0.213 1.00 0.00 H new ATOM 0 HA PHE A 350 3.262 5.135 1.898 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.583 6.706 1.734 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.818 6.353 0.034 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.114 3.916 -0.423 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.602 7.390 2.002 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.314 3.442 -0.450 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -3.034 6.966 1.890 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.893 4.989 0.671 1.00 0.00 H new