USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 263 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.037 20.087 5.771 1.00 0.00 N ATOM 2 CA LYS A 1 1.797 19.259 5.871 1.00 0.00 C ATOM 3 C LYS A 1 2.143 17.763 5.824 1.00 0.00 C ATOM 4 O LYS A 1 2.208 17.167 4.747 1.00 0.00 O ATOM 5 CB LYS A 1 0.764 19.627 4.776 1.00 0.00 C ATOM 6 CG LYS A 1 0.192 21.056 4.903 1.00 0.00 C ATOM 7 CD LYS A 1 0.415 21.918 3.646 1.00 0.00 C ATOM 8 CE LYS A 1 -0.373 21.447 2.411 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.828 21.734 2.526 1.00 0.00 N ATOM 0 H1 LYS A 1 2.785 21.095 5.804 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.670 19.862 6.565 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.521 19.881 4.874 1.00 0.00 H new ATOM 0 HA LYS A 1 1.332 19.477 6.833 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.234 19.521 3.798 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.059 18.913 4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.877 20.995 5.108 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.653 21.549 5.759 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.136 22.947 3.871 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.478 21.922 3.405 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.023 21.938 1.522 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.226 20.375 2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.317 21.399 1.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.213 21.245 3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.973 22.759 2.628 1.00 0.00 H new ATOM 25 N LYS A 2 2.383 17.133 6.984 1.00 0.00 N ATOM 26 CA LYS A 2 2.862 15.731 7.083 1.00 0.00 C ATOM 27 C LYS A 2 1.847 14.715 6.544 1.00 0.00 C ATOM 28 O LYS A 2 2.234 13.776 5.853 1.00 0.00 O ATOM 29 CB LYS A 2 3.267 15.407 8.534 1.00 0.00 C ATOM 30 CG LYS A 2 4.404 16.320 9.045 1.00 0.00 C ATOM 31 CD LYS A 2 5.694 15.558 9.377 1.00 0.00 C ATOM 32 CE LYS A 2 6.795 16.568 9.724 1.00 0.00 C ATOM 33 NZ LYS A 2 8.088 15.901 10.025 1.00 0.00 N ATOM 0 H LYS A 2 2.251 17.579 7.892 1.00 0.00 H new ATOM 0 HA LYS A 2 3.741 15.644 6.445 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.398 15.515 9.184 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.585 14.366 8.596 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.621 17.075 8.290 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.063 16.848 9.935 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.526 14.881 10.215 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.999 14.946 8.528 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.929 17.259 8.891 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.484 17.162 10.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.804 16.619 10.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.968 15.261 10.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.398 15.355 9.196 1.00 0.00 H new ATOM 47 N LYS A 3 0.548 14.940 6.780 1.00 0.00 N ATOM 48 CA LYS A 3 -0.572 14.124 6.269 1.00 0.00 C ATOM 49 C LYS A 3 -0.543 13.951 4.743 1.00 0.00 C ATOM 50 O LYS A 3 -0.721 12.836 4.257 1.00 0.00 O ATOM 51 CB LYS A 3 -1.895 14.729 6.778 1.00 0.00 C ATOM 52 CG LYS A 3 -3.142 13.934 6.345 1.00 0.00 C ATOM 53 CD LYS A 3 -4.230 13.915 7.430 1.00 0.00 C ATOM 54 CE LYS A 3 -3.861 12.913 8.537 1.00 0.00 C ATOM 55 NZ LYS A 3 -4.834 12.941 9.660 1.00 0.00 N ATOM 0 H LYS A 3 0.232 15.723 7.352 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.473 13.110 6.656 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.867 14.780 7.866 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.981 15.752 6.413 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.549 14.371 5.433 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.852 12.911 6.107 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.346 14.912 7.856 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.189 13.643 6.989 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.820 11.908 8.117 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.864 13.141 8.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.548 12.251 10.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.855 13.893 10.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.781 12.698 9.305 1.00 0.00 H new ATOM 69 N LEU A 4 -0.258 15.022 3.998 1.00 0.00 N ATOM 70 CA LEU A 4 -0.089 14.994 2.537 1.00 0.00 C ATOM 71 C LEU A 4 1.078 14.093 2.106 1.00 0.00 C ATOM 72 O LEU A 4 0.905 13.246 1.230 1.00 0.00 O ATOM 73 CB LEU A 4 0.080 16.433 1.993 1.00 0.00 C ATOM 74 CG LEU A 4 -1.138 17.008 1.249 1.00 0.00 C ATOM 75 CD1 LEU A 4 -1.418 16.263 -0.058 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.402 17.019 2.111 1.00 0.00 C ATOM 0 H LEU A 4 -0.135 15.952 4.398 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.991 14.561 2.105 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.318 17.092 2.828 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.936 16.450 1.319 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.875 18.040 1.016 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.286 16.703 -0.549 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.551 16.341 -0.714 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.616 15.213 0.157 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.230 17.434 1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.645 16.000 2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.232 17.630 2.998 1.00 0.00 H new ATOM 88 N PHE A 5 2.250 14.231 2.734 1.00 0.00 N ATOM 89 CA PHE A 5 3.399 13.354 2.472 1.00 0.00 C ATOM 90 C PHE A 5 3.065 11.882 2.757 1.00 0.00 C ATOM 91 O PHE A 5 3.241 11.036 1.880 1.00 0.00 O ATOM 92 CB PHE A 5 4.619 13.821 3.274 1.00 0.00 C ATOM 93 CG PHE A 5 5.871 13.012 2.986 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.620 13.270 1.822 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.276 11.986 3.864 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.781 12.523 1.548 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.441 11.245 3.592 1.00 0.00 C ATOM 98 CZ PHE A 5 8.196 11.517 2.438 1.00 0.00 C ATOM 0 H PHE A 5 2.430 14.950 3.435 1.00 0.00 H new ATOM 0 HA PHE A 5 3.642 13.422 1.412 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.813 14.870 3.050 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.391 13.759 4.338 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.303 14.043 1.138 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.692 11.769 4.746 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.353 12.723 0.654 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.755 10.466 4.271 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.095 10.953 2.235 1.00 0.00 H new ATOM 108 N ILE A 6 2.530 11.587 3.951 1.00 0.00 N ATOM 109 CA ILE A 6 2.092 10.248 4.387 1.00 0.00 C ATOM 110 C ILE A 6 1.085 9.640 3.396 1.00 0.00 C ATOM 111 O ILE A 6 1.181 8.454 3.093 1.00 0.00 O ATOM 112 CB ILE A 6 1.545 10.291 5.837 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.660 10.684 6.838 1.00 0.00 C ATOM 114 CG2 ILE A 6 0.961 8.927 6.256 1.00 0.00 C ATOM 115 CD1 ILE A 6 2.120 11.193 8.182 1.00 0.00 C ATOM 0 H ILE A 6 2.384 12.298 4.667 1.00 0.00 H new ATOM 0 HA ILE A 6 2.960 9.588 4.393 1.00 0.00 H new ATOM 0 HB ILE A 6 0.755 11.041 5.857 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.300 9.820 7.016 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.285 11.456 6.390 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.586 8.990 7.277 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.144 8.659 5.585 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.739 8.166 6.202 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.954 11.450 8.835 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.503 12.076 8.015 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.519 10.414 8.651 1.00 0.00 H new ATOM 127 N MET A 7 0.155 10.426 2.843 1.00 0.00 N ATOM 128 CA MET A 7 -0.791 9.984 1.806 1.00 0.00 C ATOM 129 C MET A 7 -0.068 9.473 0.546 1.00 0.00 C ATOM 130 O MET A 7 -0.372 8.379 0.062 1.00 0.00 O ATOM 131 CB MET A 7 -1.758 11.134 1.457 1.00 0.00 C ATOM 132 CG MET A 7 -3.127 10.974 2.125 1.00 0.00 C ATOM 133 SD MET A 7 -4.307 10.008 1.139 1.00 0.00 S ATOM 134 CE MET A 7 -5.777 10.134 2.194 1.00 0.00 C ATOM 0 H MET A 7 0.034 11.404 3.106 1.00 0.00 H new ATOM 0 HA MET A 7 -1.361 9.145 2.205 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.316 12.082 1.765 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.888 11.179 0.376 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.995 10.492 3.094 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.547 11.962 2.315 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.603 9.592 1.734 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.561 9.704 3.172 1.00 0.00 H new ATOM 0 HE3 MET A 7 -6.052 11.182 2.311 1.00 0.00 H new ATOM 144 N ILE A 8 0.903 10.233 0.024 1.00 0.00 N ATOM 145 CA ILE A 8 1.674 9.877 -1.182 1.00 0.00 C ATOM 146 C ILE A 8 2.525 8.619 -0.940 1.00 0.00 C ATOM 147 O ILE A 8 2.413 7.641 -1.684 1.00 0.00 O ATOM 148 CB ILE A 8 2.550 11.066 -1.657 1.00 0.00 C ATOM 149 CG1 ILE A 8 1.681 12.304 -1.983 1.00 0.00 C ATOM 150 CG2 ILE A 8 3.375 10.672 -2.899 1.00 0.00 C ATOM 151 CD1 ILE A 8 2.486 13.597 -2.171 1.00 0.00 C ATOM 0 H ILE A 8 1.182 11.126 0.431 1.00 0.00 H new ATOM 0 HA ILE A 8 0.965 9.651 -1.978 1.00 0.00 H new ATOM 0 HB ILE A 8 3.228 11.320 -0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.112 12.107 -2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.959 12.451 -1.180 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.982 11.520 -3.216 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.025 9.832 -2.653 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.702 10.385 -3.707 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.807 14.419 -2.397 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.035 13.820 -1.256 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.189 13.471 -2.994 1.00 0.00 H new ATOM 163 N VAL A 9 3.353 8.614 0.114 1.00 0.00 N ATOM 164 CA VAL A 9 4.247 7.476 0.424 1.00 0.00 C ATOM 165 C VAL A 9 3.483 6.235 0.890 1.00 0.00 C ATOM 166 O VAL A 9 3.862 5.115 0.552 1.00 0.00 O ATOM 167 CB VAL A 9 5.359 7.839 1.431 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.207 9.001 0.904 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.865 8.164 2.840 1.00 0.00 C ATOM 0 H VAL A 9 3.426 9.388 0.774 1.00 0.00 H new ATOM 0 HA VAL A 9 4.731 7.232 -0.521 1.00 0.00 H new ATOM 0 HB VAL A 9 5.961 6.935 1.522 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.985 9.241 1.628 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.668 8.716 -0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.573 9.874 0.750 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.716 8.407 3.477 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.187 9.016 2.800 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.340 7.301 3.249 1.00 0.00 H new ATOM 179 N GLY A 10 2.372 6.420 1.609 1.00 0.00 N ATOM 180 CA GLY A 10 1.489 5.364 2.102 1.00 0.00 C ATOM 181 C GLY A 10 0.820 4.576 0.978 1.00 0.00 C ATOM 182 O GLY A 10 0.640 3.367 1.110 1.00 0.00 O ATOM 0 H GLY A 10 2.051 7.351 1.874 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.063 4.680 2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.721 5.806 2.736 1.00 0.00 H new ATOM 186 N GLY A 11 0.486 5.228 -0.141 1.00 0.00 N ATOM 187 CA GLY A 11 -0.061 4.562 -1.326 1.00 0.00 C ATOM 188 C GLY A 11 0.974 3.623 -1.957 1.00 0.00 C ATOM 189 O GLY A 11 0.690 2.451 -2.200 1.00 0.00 O ATOM 0 H GLY A 11 0.588 6.237 -0.250 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.951 3.996 -1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.372 5.309 -2.056 1.00 0.00 H new ATOM 193 N LEU A 12 2.193 4.129 -2.173 1.00 0.00 N ATOM 194 CA LEU A 12 3.343 3.405 -2.725 1.00 0.00 C ATOM 195 C LEU A 12 3.793 2.216 -1.853 1.00 0.00 C ATOM 196 O LEU A 12 3.830 1.078 -2.320 1.00 0.00 O ATOM 197 CB LEU A 12 4.498 4.410 -2.953 1.00 0.00 C ATOM 198 CG LEU A 12 4.969 4.532 -4.411 1.00 0.00 C ATOM 199 CD1 LEU A 12 5.436 3.186 -4.971 1.00 0.00 C ATOM 200 CD2 LEU A 12 3.883 5.129 -5.309 1.00 0.00 C ATOM 0 H LEU A 12 2.415 5.101 -1.957 1.00 0.00 H new ATOM 0 HA LEU A 12 3.040 2.962 -3.673 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.179 5.393 -2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.346 4.113 -2.336 1.00 0.00 H new ATOM 0 HG LEU A 12 5.820 5.213 -4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.761 3.314 -6.003 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.267 2.812 -4.373 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.613 2.472 -4.936 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.254 5.199 -6.331 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.000 4.490 -5.286 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.620 6.124 -4.950 1.00 0.00 H new ATOM 212 N VAL A 13 4.141 2.470 -0.589 1.00 0.00 N ATOM 213 CA VAL A 13 4.581 1.447 0.380 1.00 0.00 C ATOM 214 C VAL A 13 3.447 0.469 0.708 1.00 0.00 C ATOM 215 O VAL A 13 3.669 -0.742 0.739 1.00 0.00 O ATOM 216 CB VAL A 13 5.147 2.095 1.662 1.00 0.00 C ATOM 217 CG1 VAL A 13 5.577 1.053 2.705 1.00 0.00 C ATOM 218 CG2 VAL A 13 6.387 2.944 1.341 1.00 0.00 C ATOM 0 H VAL A 13 4.126 3.411 -0.196 1.00 0.00 H new ATOM 0 HA VAL A 13 5.386 0.878 -0.085 1.00 0.00 H new ATOM 0 HB VAL A 13 4.340 2.706 2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.968 1.561 3.587 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.718 0.445 2.987 1.00 0.00 H new ATOM 0 HG13 VAL A 13 6.351 0.413 2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.769 3.391 2.259 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.156 2.312 0.898 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.116 3.732 0.639 1.00 0.00 H new ATOM 228 N GLY A 14 2.219 0.962 0.892 1.00 0.00 N ATOM 229 CA GLY A 14 1.029 0.141 1.137 1.00 0.00 C ATOM 230 C GLY A 14 0.722 -0.844 0.007 1.00 0.00 C ATOM 231 O GLY A 14 0.258 -1.950 0.279 1.00 0.00 O ATOM 0 H GLY A 14 2.020 1.962 0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.166 -0.414 2.065 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.169 0.796 1.281 1.00 0.00 H new ATOM 235 N LEU A 15 1.049 -0.505 -1.248 1.00 0.00 N ATOM 236 CA LEU A 15 0.907 -1.388 -2.414 1.00 0.00 C ATOM 237 C LEU A 15 1.596 -2.748 -2.198 1.00 0.00 C ATOM 238 O LEU A 15 1.043 -3.780 -2.568 1.00 0.00 O ATOM 239 CB LEU A 15 1.455 -0.670 -3.670 1.00 0.00 C ATOM 240 CG LEU A 15 0.691 -0.885 -4.990 1.00 0.00 C ATOM 241 CD1 LEU A 15 0.576 -2.351 -5.408 1.00 0.00 C ATOM 242 CD2 LEU A 15 -0.710 -0.269 -4.945 1.00 0.00 C ATOM 0 H LEU A 15 1.428 0.412 -1.486 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.152 -1.602 -2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.480 0.400 -3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.486 -0.990 -3.820 1.00 0.00 H new ATOM 0 HG LEU A 15 1.296 -0.375 -5.740 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.025 -2.420 -6.346 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.573 -2.771 -5.541 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.047 -2.909 -4.635 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.215 -0.443 -5.895 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.284 -0.728 -4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.630 0.804 -4.768 1.00 0.00 H new ATOM 254 N ARG A 16 2.758 -2.776 -1.530 1.00 0.00 N ATOM 255 CA ARG A 16 3.503 -4.002 -1.173 1.00 0.00 C ATOM 256 C ARG A 16 2.668 -4.943 -0.291 1.00 0.00 C ATOM 257 O ARG A 16 2.664 -6.156 -0.503 1.00 0.00 O ATOM 258 CB ARG A 16 4.819 -3.626 -0.461 1.00 0.00 C ATOM 259 CG ARG A 16 5.750 -2.707 -1.282 1.00 0.00 C ATOM 260 CD ARG A 16 6.886 -3.464 -1.988 1.00 0.00 C ATOM 261 NE ARG A 16 7.953 -3.867 -1.046 1.00 0.00 N ATOM 262 CZ ARG A 16 8.919 -3.109 -0.549 1.00 0.00 C ATOM 263 NH1 ARG A 16 9.049 -1.851 -0.866 1.00 0.00 N ATOM 264 NH2 ARG A 16 9.782 -3.604 0.290 1.00 0.00 N ATOM 0 H ARG A 16 3.222 -1.925 -1.212 1.00 0.00 H new ATOM 0 HA ARG A 16 3.729 -4.537 -2.095 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.580 -3.132 0.481 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.358 -4.541 -0.213 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.159 -2.176 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.180 -1.954 -0.621 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.482 -4.350 -2.478 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.311 -2.834 -2.769 1.00 0.00 H new ATOM 0 HE ARG A 16 7.944 -4.841 -0.744 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.394 -1.419 -1.517 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.806 -1.299 -0.463 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.718 -4.583 0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.523 -3.013 0.668 1.00 0.00 H new ATOM 278 N ILE A 17 1.934 -4.376 0.671 1.00 0.00 N ATOM 279 CA ILE A 17 1.019 -5.076 1.587 1.00 0.00 C ATOM 280 C ILE A 17 -0.223 -5.565 0.822 1.00 0.00 C ATOM 281 O ILE A 17 -0.577 -6.742 0.900 1.00 0.00 O ATOM 282 CB ILE A 17 0.627 -4.177 2.789 1.00 0.00 C ATOM 283 CG1 ILE A 17 1.874 -3.546 3.459 1.00 0.00 C ATOM 284 CG2 ILE A 17 -0.177 -5.006 3.811 1.00 0.00 C ATOM 285 CD1 ILE A 17 1.556 -2.596 4.619 1.00 0.00 C ATOM 0 H ILE A 17 1.960 -3.371 0.843 1.00 0.00 H new ATOM 0 HA ILE A 17 1.536 -5.945 1.994 1.00 0.00 H new ATOM 0 HB ILE A 17 0.009 -3.358 2.420 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.518 -4.345 3.826 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.441 -3.001 2.704 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.452 -4.374 4.656 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.079 -5.392 3.337 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.432 -5.838 4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.485 -2.200 5.030 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.939 -1.773 4.257 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.018 -3.138 5.396 1.00 0.00 H new ATOM 297 N VAL A 18 -0.871 -4.684 0.050 1.00 0.00 N ATOM 298 CA VAL A 18 -2.066 -5.023 -0.749 1.00 0.00 C ATOM 299 C VAL A 18 -1.765 -6.114 -1.785 1.00 0.00 C ATOM 300 O VAL A 18 -2.563 -7.036 -1.951 1.00 0.00 O ATOM 301 CB VAL A 18 -2.683 -3.777 -1.421 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.971 -4.120 -2.184 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.069 -2.709 -0.387 1.00 0.00 C ATOM 0 H VAL A 18 -0.583 -3.710 -0.042 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.806 -5.420 -0.054 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.916 -3.405 -2.100 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.374 -3.217 -2.642 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.750 -4.853 -2.960 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.704 -4.534 -1.492 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.500 -1.847 -0.897 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.800 -3.122 0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.181 -2.398 0.164 1.00 0.00 H new ATOM 313 N PHE A 19 -0.606 -6.068 -2.449 1.00 0.00 N ATOM 314 CA PHE A 19 -0.177 -7.065 -3.435 1.00 0.00 C ATOM 315 C PHE A 19 -0.034 -8.468 -2.827 1.00 0.00 C ATOM 316 O PHE A 19 -0.429 -9.449 -3.457 1.00 0.00 O ATOM 317 CB PHE A 19 1.128 -6.604 -4.102 1.00 0.00 C ATOM 318 CG PHE A 19 1.588 -7.490 -5.246 1.00 0.00 C ATOM 319 CD1 PHE A 19 0.789 -7.617 -6.400 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.814 -8.179 -5.170 1.00 0.00 C ATOM 321 CE1 PHE A 19 1.208 -8.433 -7.465 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.236 -8.990 -6.240 1.00 0.00 C ATOM 323 CZ PHE A 19 2.433 -9.119 -7.387 1.00 0.00 C ATOM 0 H PHE A 19 0.075 -5.321 -2.313 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.955 -7.144 -4.194 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.994 -5.589 -4.475 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.914 -6.565 -3.348 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.149 -7.085 -6.466 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.431 -8.085 -4.289 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.589 -8.533 -8.344 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.178 -9.514 -6.180 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.756 -9.744 -8.206 1.00 0.00 H new ATOM 333 N ALA A 20 0.466 -8.580 -1.591 1.00 0.00 N ATOM 334 CA ALA A 20 0.551 -9.849 -0.868 1.00 0.00 C ATOM 335 C ALA A 20 -0.846 -10.467 -0.652 1.00 0.00 C ATOM 336 O ALA A 20 -1.060 -11.650 -0.933 1.00 0.00 O ATOM 337 CB ALA A 20 1.289 -9.617 0.455 1.00 0.00 C ATOM 0 H ALA A 20 0.825 -7.785 -1.063 1.00 0.00 H new ATOM 0 HA ALA A 20 1.113 -10.570 -1.462 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.358 -10.557 1.003 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.292 -9.241 0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.743 -8.888 1.053 1.00 0.00 H new ATOM 343 N VAL A 21 -1.816 -9.657 -0.205 1.00 0.00 N ATOM 344 CA VAL A 21 -3.223 -10.058 -0.020 1.00 0.00 C ATOM 345 C VAL A 21 -3.898 -10.410 -1.357 1.00 0.00 C ATOM 346 O VAL A 21 -4.597 -11.418 -1.448 1.00 0.00 O ATOM 347 CB VAL A 21 -4.015 -8.970 0.739 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.491 -9.345 0.930 1.00 0.00 C ATOM 349 CG2 VAL A 21 -3.429 -8.729 2.139 1.00 0.00 C ATOM 0 H VAL A 21 -1.643 -8.683 0.044 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.226 -10.962 0.589 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.938 -8.074 0.123 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.002 -8.547 1.469 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.960 -9.484 -0.044 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.560 -10.271 1.501 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.008 -7.958 2.648 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.470 -9.654 2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.393 -8.404 2.049 1.00 0.00 H new ATOM 359 N LEU A 22 -3.672 -9.637 -2.423 1.00 0.00 N ATOM 360 CA LEU A 22 -4.181 -9.946 -3.769 1.00 0.00 C ATOM 361 C LEU A 22 -3.605 -11.264 -4.324 1.00 0.00 C ATOM 362 O LEU A 22 -4.333 -12.049 -4.932 1.00 0.00 O ATOM 363 CB LEU A 22 -3.875 -8.776 -4.723 1.00 0.00 C ATOM 364 CG LEU A 22 -4.804 -7.560 -4.551 1.00 0.00 C ATOM 365 CD1 LEU A 22 -4.260 -6.385 -5.366 1.00 0.00 C ATOM 366 CD2 LEU A 22 -6.224 -7.850 -5.048 1.00 0.00 C ATOM 0 H LEU A 22 -3.129 -8.775 -2.380 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.260 -10.081 -3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.845 -8.456 -4.568 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.948 -9.132 -5.751 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.839 -7.328 -3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.917 -5.523 -5.245 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.260 -6.131 -5.015 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.215 -6.662 -6.419 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.846 -6.966 -4.908 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.193 -8.108 -6.106 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.644 -8.682 -4.483 1.00 0.00 H new ATOM 378 N SER A 23 -2.317 -11.528 -4.093 1.00 0.00 N ATOM 379 CA SER A 23 -1.645 -12.770 -4.488 1.00 0.00 C ATOM 380 C SER A 23 -2.201 -13.991 -3.742 1.00 0.00 C ATOM 381 O SER A 23 -2.618 -14.961 -4.380 1.00 0.00 O ATOM 382 CB SER A 23 -0.131 -12.633 -4.288 1.00 0.00 C ATOM 383 OG SER A 23 0.539 -13.765 -4.819 1.00 0.00 O ATOM 0 H SER A 23 -1.699 -10.872 -3.616 1.00 0.00 H new ATOM 0 HA SER A 23 -1.844 -12.938 -5.546 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.227 -11.727 -4.777 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.095 -12.533 -3.226 1.00 0.00 H new ATOM 0 HG SER A 23 1.505 -13.665 -4.687 1.00 0.00 H new ATOM 389 N ILE A 24 -2.285 -13.949 -2.403 1.00 0.00 N ATOM 390 CA ILE A 24 -2.830 -15.066 -1.607 1.00 0.00 C ATOM 391 C ILE A 24 -4.319 -15.333 -1.905 1.00 0.00 C ATOM 392 O ILE A 24 -4.728 -16.494 -1.948 1.00 0.00 O ATOM 393 CB ILE A 24 -2.548 -14.882 -0.095 1.00 0.00 C ATOM 394 CG1 ILE A 24 -2.662 -16.225 0.661 1.00 0.00 C ATOM 395 CG2 ILE A 24 -3.488 -13.854 0.538 1.00 0.00 C ATOM 396 CD1 ILE A 24 -1.946 -16.229 2.018 1.00 0.00 C ATOM 0 H ILE A 24 -1.982 -13.151 -1.845 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.299 -15.966 -1.919 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.527 -14.511 -0.009 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.716 -16.457 0.815 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.248 -17.019 0.039 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.257 -13.755 1.599 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.357 -12.890 0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.520 -14.184 0.421 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.069 -17.203 2.491 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.885 -16.028 1.870 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.375 -15.458 2.658 1.00 0.00 H new ATOM 408 N LYS A 25 -5.124 -14.295 -2.196 1.00 0.00 N ATOM 409 CA LYS A 25 -6.540 -14.409 -2.600 1.00 0.00 C ATOM 410 C LYS A 25 -6.757 -15.295 -3.834 1.00 0.00 C ATOM 411 O LYS A 25 -7.796 -15.952 -3.935 1.00 0.00 O ATOM 412 CB LYS A 25 -7.124 -13.007 -2.867 1.00 0.00 C ATOM 413 CG LYS A 25 -7.740 -12.318 -1.641 1.00 0.00 C ATOM 414 CD LYS A 25 -9.051 -12.990 -1.191 1.00 0.00 C ATOM 415 CE LYS A 25 -9.922 -12.053 -0.340 1.00 0.00 C ATOM 416 NZ LYS A 25 -10.625 -11.035 -1.170 1.00 0.00 N ATOM 0 H LYS A 25 -4.801 -13.328 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.057 -14.891 -1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.334 -12.370 -3.264 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.887 -13.089 -3.641 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.024 -12.336 -0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.932 -11.271 -1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.614 -13.309 -2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.819 -13.888 -0.618 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.656 -12.641 0.210 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.298 -11.550 0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.201 -10.424 -0.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.925 -10.456 -1.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.241 -11.513 -1.858 1.00 0.00 H new ATOM 430 N LYS A 26 -5.792 -15.330 -4.761 1.00 0.00 N ATOM 431 CA LYS A 26 -5.823 -16.163 -5.977 1.00 0.00 C ATOM 432 C LYS A 26 -5.522 -17.652 -5.718 1.00 0.00 C ATOM 433 O LYS A 26 -5.802 -18.482 -6.588 1.00 0.00 O ATOM 434 CB LYS A 26 -4.879 -15.534 -7.018 1.00 0.00 C ATOM 435 CG LYS A 26 -5.070 -16.111 -8.433 1.00 0.00 C ATOM 436 CD LYS A 26 -4.578 -15.124 -9.502 1.00 0.00 C ATOM 437 CE LYS A 26 -4.801 -15.658 -10.924 1.00 0.00 C ATOM 438 NZ LYS A 26 -3.745 -16.619 -11.343 1.00 0.00 N ATOM 0 H LYS A 26 -4.945 -14.767 -4.687 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.841 -16.172 -6.366 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.044 -14.457 -7.046 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.847 -15.690 -6.705 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.525 -17.051 -8.523 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.124 -16.336 -8.598 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.099 -14.174 -9.386 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.517 -14.926 -9.351 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.774 -16.146 -10.977 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.825 -14.822 -11.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.941 -16.950 -12.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.818 -16.148 -11.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.737 -17.431 -10.694 1.00 0.00 H new ATOM 452 N LYS A 27 -5.001 -18.008 -4.534 1.00 0.00 N ATOM 453 CA LYS A 27 -4.704 -19.392 -4.107 1.00 0.00 C ATOM 454 C LYS A 27 -5.125 -19.676 -2.649 1.00 0.00 C ATOM 455 O LYS A 27 -4.281 -20.051 -1.802 1.00 0.00 O ATOM 456 CB LYS A 27 -3.242 -19.752 -4.455 1.00 0.00 C ATOM 457 CG LYS A 27 -2.180 -18.769 -3.930 1.00 0.00 C ATOM 458 CD LYS A 27 -0.772 -19.329 -4.174 1.00 0.00 C ATOM 459 CE LYS A 27 0.290 -18.372 -3.619 1.00 0.00 C ATOM 460 NZ LYS A 27 1.661 -18.917 -3.804 1.00 0.00 N ATOM 461 OXT LYS A 27 -6.344 -19.587 -2.376 1.00 0.00 O ATOM 0 H LYS A 27 -4.765 -17.319 -3.820 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.329 -20.079 -4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.024 -20.743 -4.057 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.149 -19.817 -5.539 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.288 -17.806 -4.429 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.330 -18.595 -2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.675 -20.305 -3.698 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.613 -19.478 -5.242 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.210 -17.407 -4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.106 -18.197 -2.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.356 -18.246 -3.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.743 -19.826 -3.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.844 -19.060 -4.818 1.00 0.00 H new TER 475 LYS A 27