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+ -139:sc= -0.0827 (180deg=-2.99!) USER MOD Single : A 343 ASN :FLIP amide:sc= 0.0916! F(o=-0.84,f=0.092!) USER MOD Single : A 345 LYS NZ :NH3+ -138:sc= -0.298 (180deg=-2.26!) USER MOD Single : A 347 CYS SG : rot 141:sc= 0.0507 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.982 -2.643 -2.262 1.00 0.00 N ATOM 2 CA ILE A 340 -6.461 -1.279 -1.885 1.00 0.00 C ATOM 3 C ILE A 340 -5.329 -0.447 -1.248 1.00 0.00 C ATOM 4 O ILE A 340 -4.998 0.624 -1.748 1.00 0.00 O ATOM 5 CB ILE A 340 -7.787 -1.341 -1.034 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.983 -2.107 -1.707 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.299 0.085 -0.639 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.878 -3.637 -1.829 1.00 0.00 C ATOM 0 HA ILE A 340 -6.738 -0.744 -2.793 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.484 -1.909 -0.155 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.887 -1.877 -1.143 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.120 -1.700 -2.709 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.214 -0.006 -0.054 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.538 0.593 -0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.501 0.662 -1.541 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.774 -4.026 -2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -8.003 -3.895 -2.425 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.782 -4.075 -0.836 1.00 0.00 H new ATOM 19 N LYS A 341 -4.742 -0.919 -0.111 1.00 0.00 N ATOM 20 CA LYS A 341 -3.661 -0.325 0.689 1.00 0.00 C ATOM 21 C LYS A 341 -2.418 -1.241 0.642 1.00 0.00 C ATOM 22 O LYS A 341 -1.333 -0.785 0.285 1.00 0.00 O ATOM 23 CB LYS A 341 -4.186 -0.008 2.145 1.00 0.00 C ATOM 24 CG LYS A 341 -3.240 0.703 3.156 1.00 0.00 C ATOM 25 CD LYS A 341 -2.578 2.010 2.660 1.00 0.00 C ATOM 26 CE LYS A 341 -1.814 2.786 3.750 1.00 0.00 C ATOM 27 NZ LYS A 341 -0.932 3.767 3.118 1.00 0.00 N ATOM 0 H LYS A 341 -5.049 -1.803 0.294 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.345 0.631 0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.080 0.607 2.044 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.497 -0.951 2.594 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.808 0.927 4.059 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -2.452 0.005 3.439 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -1.889 1.770 1.850 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.348 2.658 2.241 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.517 3.287 4.415 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.231 2.097 4.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.019 3.784 3.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.780 3.507 2.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.370 4.709 3.166 1.00 0.00 H new ATOM 41 N GLU A 342 -2.572 -2.562 0.946 1.00 0.00 N ATOM 42 CA GLU A 342 -1.656 -3.715 0.934 1.00 0.00 C ATOM 43 C GLU A 342 -0.806 -3.904 -0.354 1.00 0.00 C ATOM 44 O GLU A 342 0.423 -3.949 -0.286 1.00 0.00 O ATOM 45 CB GLU A 342 -2.462 -4.989 1.387 1.00 0.00 C ATOM 46 CG GLU A 342 -3.625 -5.546 0.482 1.00 0.00 C ATOM 47 CD GLU A 342 -4.422 -4.519 -0.309 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.157 -3.656 0.245 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.243 -4.487 -1.551 1.00 0.00 O ATOM 0 H GLU A 342 -3.493 -2.877 1.252 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.862 -3.515 1.654 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.743 -5.796 1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.888 -4.772 2.366 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.197 -6.261 -0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.317 -6.099 1.118 1.00 0.00 H new ATOM 56 N ASN A 343 -1.442 -3.875 -1.574 1.00 0.00 N ATOM 57 CA ASN A 343 -0.853 -3.912 -2.939 1.00 0.00 C ATOM 58 C ASN A 343 0.176 -2.793 -3.341 1.00 0.00 C ATOM 59 O ASN A 343 0.764 -2.839 -4.418 1.00 0.00 O ATOM 60 CB ASN A 343 -1.994 -4.085 -4.024 1.00 0.00 C ATOM 61 CG ASN A 343 -2.800 -2.828 -4.404 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.276 -2.056 -5.386 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.880 -2.530 -3.901 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.460 -3.821 -1.619 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.207 -4.789 -2.907 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.540 -4.482 -4.932 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.694 -4.838 -3.662 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -4.276 -3.110 -3.161 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.381 -1.702 -4.223 1.00 0.00 H new ATOM 70 N LEU A 344 0.360 -1.765 -2.470 1.00 0.00 N ATOM 71 CA LEU A 344 1.295 -0.646 -2.552 1.00 0.00 C ATOM 72 C LEU A 344 2.070 -0.403 -1.226 1.00 0.00 C ATOM 73 O LEU A 344 3.286 -0.229 -1.271 1.00 0.00 O ATOM 74 CB LEU A 344 0.674 0.636 -3.216 1.00 0.00 C ATOM 75 CG LEU A 344 -0.551 1.329 -2.555 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.712 2.771 -3.094 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.877 0.571 -2.764 1.00 0.00 C ATOM 0 H LEU A 344 -0.201 -1.708 -1.620 1.00 0.00 H new ATOM 0 HA LEU A 344 2.072 -0.944 -3.256 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.467 1.380 -3.292 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.388 0.370 -4.233 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.343 1.336 -1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.574 3.242 -2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.186 3.346 -2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.861 2.741 -4.173 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.687 1.113 -2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.086 0.490 -3.831 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.797 -0.427 -2.334 1.00 0.00 H new ATOM 89 N LYS A 345 1.415 -0.444 -0.014 1.00 0.00 N ATOM 90 CA LYS A 345 1.987 -0.351 1.351 1.00 0.00 C ATOM 91 C LYS A 345 2.921 -1.520 1.776 1.00 0.00 C ATOM 92 O LYS A 345 3.882 -1.317 2.521 1.00 0.00 O ATOM 93 CB LYS A 345 0.848 -0.202 2.435 1.00 0.00 C ATOM 94 CG LYS A 345 1.259 0.392 3.823 1.00 0.00 C ATOM 95 CD LYS A 345 0.847 -0.431 5.075 1.00 0.00 C ATOM 96 CE LYS A 345 1.937 -1.270 5.783 1.00 0.00 C ATOM 97 NZ LYS A 345 2.492 -2.311 4.915 1.00 0.00 N ATOM 0 H LYS A 345 0.401 -0.551 0.020 1.00 0.00 H new ATOM 0 HA LYS A 345 2.614 0.540 1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.063 0.428 2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.411 -1.186 2.604 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.342 0.514 3.835 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.825 1.388 3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.430 0.261 5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.044 -1.107 4.781 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.740 -0.612 6.115 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.514 -1.732 6.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.606 -3.191 5.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.847 -2.478 4.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.418 -2.005 4.554 1.00 0.00 H new ATOM 111 N ASP A 346 2.603 -2.779 1.362 1.00 0.00 N ATOM 112 CA ASP A 346 3.368 -4.021 1.557 1.00 0.00 C ATOM 113 C ASP A 346 4.208 -4.429 0.297 1.00 0.00 C ATOM 114 O ASP A 346 4.751 -5.530 0.215 1.00 0.00 O ATOM 115 CB ASP A 346 2.414 -5.143 2.122 1.00 0.00 C ATOM 116 CG ASP A 346 1.854 -4.723 3.473 1.00 0.00 C ATOM 117 OD1 ASP A 346 0.875 -3.923 3.513 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.504 -4.997 4.512 1.00 0.00 O ATOM 0 H ASP A 346 1.740 -2.953 0.847 1.00 0.00 H new ATOM 0 HA ASP A 346 4.137 -3.855 2.311 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.598 -5.324 1.422 1.00 0.00 H new ATOM 0 HB3 ASP A 346 2.962 -6.080 2.222 1.00 0.00 H new ATOM 123 N CYS A 347 4.362 -3.489 -0.687 1.00 0.00 N ATOM 124 CA CYS A 347 5.173 -3.525 -1.913 1.00 0.00 C ATOM 125 C CYS A 347 6.275 -2.432 -1.851 1.00 0.00 C ATOM 126 O CYS A 347 7.458 -2.770 -1.862 1.00 0.00 O ATOM 127 CB CYS A 347 4.291 -3.438 -3.200 1.00 0.00 C ATOM 128 SG CYS A 347 3.282 -4.937 -3.447 1.00 0.00 S ATOM 0 H CYS A 347 3.863 -2.602 -0.618 1.00 0.00 H new ATOM 0 HA CYS A 347 5.674 -4.491 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.637 -2.569 -3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.932 -3.287 -4.068 1.00 0.00 H new ATOM 0 HG CYS A 347 2.104 -4.600 -3.882 1.00 0.00 H new ATOM 134 N GLY A 348 5.910 -1.107 -1.761 1.00 0.00 N ATOM 135 CA GLY A 348 6.848 0.022 -1.598 1.00 0.00 C ATOM 136 C GLY A 348 6.369 1.370 -2.100 1.00 0.00 C ATOM 137 O GLY A 348 6.952 1.914 -3.034 1.00 0.00 O ATOM 0 H GLY A 348 4.936 -0.808 -1.802 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.089 0.117 -0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.775 -0.226 -2.115 1.00 0.00 H new ATOM 141 N LEU A 349 5.306 1.964 -1.471 1.00 0.00 N ATOM 142 CA LEU A 349 4.774 3.311 -1.762 1.00 0.00 C ATOM 143 C LEU A 349 4.381 4.083 -0.476 1.00 0.00 C ATOM 144 O LEU A 349 5.209 4.825 0.054 1.00 0.00 O ATOM 145 CB LEU A 349 3.689 3.290 -2.914 1.00 0.00 C ATOM 146 CG LEU A 349 3.165 4.636 -3.504 1.00 0.00 C ATOM 147 CD1 LEU A 349 4.275 5.645 -3.868 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.268 4.401 -4.740 1.00 0.00 C ATOM 0 H LEU A 349 4.790 1.494 -0.728 1.00 0.00 H new ATOM 0 HA LEU A 349 5.584 3.909 -2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 349 4.102 2.711 -3.740 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.826 2.740 -2.539 1.00 0.00 H new ATOM 0 HG LEU A 349 2.582 5.079 -2.696 1.00 0.00 H new ATOM 0 HD11 LEU A 349 3.824 6.552 -4.271 1.00 0.00 H new ATOM 0 HD12 LEU A 349 4.850 5.891 -2.975 1.00 0.00 H new ATOM 0 HD13 LEU A 349 4.935 5.205 -4.615 1.00 0.00 H new ATOM 0 HD21 LEU A 349 1.921 5.360 -5.125 1.00 0.00 H new ATOM 0 HD22 LEU A 349 2.840 3.886 -5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 349 1.410 3.792 -4.456 1.00 0.00 H new ATOM 160 N PHE A 350 3.121 3.953 0.040 1.00 0.00 N ATOM 161 CA PHE A 350 2.569 4.691 1.182 1.00 0.00 C ATOM 162 C PHE A 350 1.782 3.763 2.141 1.00 0.00 C ATOM 163 O PHE A 350 1.719 4.062 3.369 1.00 0.00 O ATOM 164 CB PHE A 350 1.677 5.924 0.725 1.00 0.00 C ATOM 165 CG PHE A 350 0.171 5.704 0.607 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.387 4.625 -0.108 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.712 6.578 1.282 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.767 4.378 -0.081 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.099 6.364 1.261 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.625 5.255 0.592 1.00 0.00 C ATOM 0 H PHE A 350 2.447 3.299 -0.358 1.00 0.00 H new ATOM 0 HA PHE A 350 3.421 5.092 1.731 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.843 6.738 1.431 1.00 0.00 H new ATOM 0 HB3 PHE A 350 2.044 6.263 -0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.258 3.979 -0.685 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.313 7.424 1.822 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.169 3.509 -0.581 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.760 7.056 1.762 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.690 5.076 0.595 1.00 0.00 H new