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+ -147:sc= -0.333 (180deg=-3.29!) USER MOD Single : A 343 ASN :FLIP amide:sc= 0.0584! F(o=-0.83,f=0.058!) USER MOD Single : A 345 LYS NZ :NH3+ -138:sc= -0.344 (180deg=-2.31!) USER MOD Single : A 347 CYS SG : rot 137:sc= 0.0266 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.969 -2.632 -2.189 1.00 0.00 N ATOM 2 CA ILE A 340 -6.432 -1.254 -1.827 1.00 0.00 C ATOM 3 C ILE A 340 -5.285 -0.451 -1.175 1.00 0.00 C ATOM 4 O ILE A 340 -4.942 0.628 -1.654 1.00 0.00 O ATOM 5 CB ILE A 340 -7.784 -1.297 -1.019 1.00 0.00 C ATOM 6 CG1 ILE A 340 -9.013 -1.857 -1.828 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.180 0.111 -0.444 1.00 0.00 C ATOM 8 CD1 ILE A 340 -9.006 -3.353 -2.195 1.00 0.00 C ATOM 0 HA ILE A 340 -6.684 -0.698 -2.730 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.570 -1.993 -0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.915 -1.658 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.095 -1.285 -2.752 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.118 0.029 0.104 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.397 0.463 0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.300 0.819 -1.264 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.912 -3.596 -2.749 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -8.134 -3.572 -2.811 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.967 -3.951 -1.284 1.00 0.00 H new ATOM 19 N LYS A 341 -4.720 -0.938 -0.038 1.00 0.00 N ATOM 20 CA LYS A 341 -3.631 -0.361 0.767 1.00 0.00 C ATOM 21 C LYS A 341 -2.389 -1.274 0.668 1.00 0.00 C ATOM 22 O LYS A 341 -1.320 -0.823 0.270 1.00 0.00 O ATOM 23 CB LYS A 341 -4.135 -0.084 2.235 1.00 0.00 C ATOM 24 CG LYS A 341 -3.198 0.673 3.222 1.00 0.00 C ATOM 25 CD LYS A 341 -2.621 2.013 2.708 1.00 0.00 C ATOM 26 CE LYS A 341 -1.836 2.811 3.770 1.00 0.00 C ATOM 27 NZ LYS A 341 -0.998 3.813 3.115 1.00 0.00 N ATOM 0 H LYS A 341 -5.048 -1.816 0.364 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.323 0.611 0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.064 0.482 2.163 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.381 -1.045 2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.750 0.866 4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -2.367 0.017 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -1.964 1.812 1.861 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.439 2.630 2.337 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.528 3.296 4.459 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.217 2.136 4.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.124 3.947 3.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.759 3.492 2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.514 4.714 3.060 1.00 0.00 H new ATOM 41 N GLU A 342 -2.546 -2.595 0.975 1.00 0.00 N ATOM 42 CA GLU A 342 -1.640 -3.748 0.958 1.00 0.00 C ATOM 43 C GLU A 342 -0.795 -3.941 -0.332 1.00 0.00 C ATOM 44 O GLU A 342 0.435 -3.998 -0.264 1.00 0.00 O ATOM 45 CB GLU A 342 -2.453 -5.022 1.416 1.00 0.00 C ATOM 46 CG GLU A 342 -3.630 -5.576 0.521 1.00 0.00 C ATOM 47 CD GLU A 342 -4.419 -4.543 -0.275 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.148 -3.677 0.280 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.255 -4.526 -1.517 1.00 0.00 O ATOM 0 H GLU A 342 -3.466 -2.905 1.288 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.842 -3.552 1.674 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.737 -5.833 1.546 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.870 -4.803 2.399 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.215 -6.302 -0.178 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.325 -6.115 1.165 1.00 0.00 H new ATOM 56 N ASN A 343 -1.430 -3.920 -1.550 1.00 0.00 N ATOM 57 CA ASN A 343 -0.850 -3.982 -2.911 1.00 0.00 C ATOM 58 C ASN A 343 0.193 -2.883 -3.321 1.00 0.00 C ATOM 59 O ASN A 343 0.798 -2.954 -4.393 1.00 0.00 O ATOM 60 CB ASN A 343 -2.005 -4.144 -3.987 1.00 0.00 C ATOM 61 CG ASN A 343 -2.797 -2.872 -4.354 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.300 -2.143 -5.375 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.839 -2.528 -3.795 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.447 -3.853 -1.593 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.219 -4.870 -2.883 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.565 -4.545 -4.900 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.710 -4.889 -3.619 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -4.211 -3.082 -3.024 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.330 -1.689 -4.103 1.00 0.00 H new ATOM 70 N LEU A 344 0.372 -1.828 -2.478 1.00 0.00 N ATOM 71 CA LEU A 344 1.311 -0.705 -2.576 1.00 0.00 C ATOM 72 C LEU A 344 2.084 -0.462 -1.251 1.00 0.00 C ATOM 73 O LEU A 344 3.305 -0.315 -1.283 1.00 0.00 O ATOM 74 CB LEU A 344 0.689 0.579 -3.238 1.00 0.00 C ATOM 75 CG LEU A 344 -0.530 1.286 -2.574 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.670 2.736 -3.098 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.857 0.527 -2.792 1.00 0.00 C ATOM 0 H LEU A 344 -0.199 -1.747 -1.636 1.00 0.00 H new ATOM 0 HA LEU A 344 2.080 -1.001 -3.289 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.486 1.318 -3.323 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.395 0.310 -4.252 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.332 1.296 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.527 3.213 -2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.235 3.297 -2.863 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.816 2.720 -4.178 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.669 1.068 -2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.060 0.449 -3.860 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.779 -0.472 -2.363 1.00 0.00 H new ATOM 89 N LYS A 345 1.423 -0.478 -0.045 1.00 0.00 N ATOM 90 CA LYS A 345 1.996 -0.367 1.320 1.00 0.00 C ATOM 91 C LYS A 345 2.948 -1.524 1.747 1.00 0.00 C ATOM 92 O LYS A 345 3.905 -1.299 2.494 1.00 0.00 O ATOM 93 CB LYS A 345 0.864 -0.220 2.412 1.00 0.00 C ATOM 94 CG LYS A 345 1.274 0.386 3.789 1.00 0.00 C ATOM 95 CD LYS A 345 0.849 -0.427 5.043 1.00 0.00 C ATOM 96 CE LYS A 345 1.933 -1.271 5.766 1.00 0.00 C ATOM 97 NZ LYS A 345 2.511 -2.295 4.893 1.00 0.00 N ATOM 0 H LYS A 345 0.408 -0.576 -0.012 1.00 0.00 H new ATOM 0 HA LYS A 345 2.607 0.534 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.070 0.399 1.994 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.438 -1.207 2.591 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.358 0.501 3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.846 1.386 3.866 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.431 0.271 5.768 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.044 -1.100 4.748 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.724 -0.613 6.124 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.495 -1.748 6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.620 -3.183 5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.883 -2.453 4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.442 -1.978 4.555 1.00 0.00 H new ATOM 111 N ASP A 346 2.651 -2.787 1.342 1.00 0.00 N ATOM 112 CA ASP A 346 3.433 -4.019 1.558 1.00 0.00 C ATOM 113 C ASP A 346 4.290 -4.428 0.313 1.00 0.00 C ATOM 114 O ASP A 346 4.869 -5.514 0.258 1.00 0.00 O ATOM 115 CB ASP A 346 2.490 -5.144 2.116 1.00 0.00 C ATOM 116 CG ASP A 346 1.927 -4.715 3.454 1.00 0.00 C ATOM 117 OD1 ASP A 346 0.930 -3.931 3.467 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.584 -4.954 4.496 1.00 0.00 O ATOM 0 H ASP A 346 1.796 -2.977 0.819 1.00 0.00 H new ATOM 0 HA ASP A 346 4.191 -3.834 2.319 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.679 -5.335 1.413 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.044 -6.076 2.225 1.00 0.00 H new ATOM 123 N CYS A 347 4.409 -3.517 -0.700 1.00 0.00 N ATOM 124 CA CYS A 347 5.236 -3.543 -1.913 1.00 0.00 C ATOM 125 C CYS A 347 6.318 -2.431 -1.840 1.00 0.00 C ATOM 126 O CYS A 347 7.508 -2.750 -1.853 1.00 0.00 O ATOM 127 CB CYS A 347 4.371 -3.463 -3.213 1.00 0.00 C ATOM 128 SG CYS A 347 3.420 -5.002 -3.491 1.00 0.00 S ATOM 0 H CYS A 347 3.860 -2.658 -0.667 1.00 0.00 H new ATOM 0 HA CYS A 347 5.750 -4.503 -1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.685 -2.619 -3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 347 5.018 -3.276 -4.070 1.00 0.00 H new ATOM 0 HG CYS A 347 2.212 -4.704 -3.868 1.00 0.00 H new ATOM 134 N GLY A 348 5.932 -1.114 -1.751 1.00 0.00 N ATOM 135 CA GLY A 348 6.836 0.032 -1.576 1.00 0.00 C ATOM 136 C GLY A 348 6.342 1.376 -2.080 1.00 0.00 C ATOM 137 O GLY A 348 6.898 1.903 -3.040 1.00 0.00 O ATOM 0 H GLY A 348 4.952 -0.835 -1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.060 0.129 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.775 -0.196 -2.080 1.00 0.00 H new ATOM 141 N LEU A 349 5.277 1.964 -1.449 1.00 0.00 N ATOM 142 CA LEU A 349 4.737 3.312 -1.744 1.00 0.00 C ATOM 143 C LEU A 349 4.324 4.086 -0.466 1.00 0.00 C ATOM 144 O LEU A 349 5.143 4.850 0.055 1.00 0.00 O ATOM 145 CB LEU A 349 3.661 3.283 -2.904 1.00 0.00 C ATOM 146 CG LEU A 349 3.115 4.631 -3.488 1.00 0.00 C ATOM 147 CD1 LEU A 349 4.189 5.702 -3.792 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.267 4.368 -4.753 1.00 0.00 C ATOM 0 H LEU A 349 4.765 1.492 -0.704 1.00 0.00 H new ATOM 0 HA LEU A 349 5.551 3.912 -2.150 1.00 0.00 H new ATOM 0 HB2 LEU A 349 4.090 2.719 -3.732 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.805 2.715 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 349 2.502 5.051 -2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 349 3.709 6.595 -4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 349 4.720 5.955 -2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 349 4.895 5.311 -4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 349 1.896 5.315 -5.145 1.00 0.00 H new ATOM 0 HD22 LEU A 349 2.882 3.878 -5.508 1.00 0.00 H new ATOM 0 HD23 LEU A 349 1.424 3.725 -4.499 1.00 0.00 H new ATOM 160 N PHE A 350 3.060 3.952 0.046 1.00 0.00 N ATOM 161 CA PHE A 350 2.502 4.693 1.182 1.00 0.00 C ATOM 162 C PHE A 350 1.713 3.776 2.148 1.00 0.00 C ATOM 163 O PHE A 350 1.645 4.102 3.368 1.00 0.00 O ATOM 164 CB PHE A 350 1.615 5.930 0.734 1.00 0.00 C ATOM 165 CG PHE A 350 0.102 5.718 0.595 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.455 4.636 -0.119 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.789 6.623 1.229 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.844 4.415 -0.124 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.177 6.427 1.174 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.704 5.313 0.515 1.00 0.00 C ATOM 0 H PHE A 350 2.390 3.293 -0.351 1.00 0.00 H new ATOM 0 HA PHE A 350 3.361 5.090 1.723 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.775 6.734 1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.993 6.281 -0.226 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.193 3.969 -0.668 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.393 7.475 1.761 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.248 3.547 -0.624 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.840 7.139 1.642 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.771 5.147 0.499 1.00 0.00 H new