USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=2 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+ -173:sc= 0 (180deg=-0.026) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.220 20.435 5.881 1.00 0.00 N ATOM 2 CA LYS A 1 2.145 19.490 5.446 1.00 0.00 C ATOM 3 C LYS A 1 2.642 18.029 5.443 1.00 0.00 C ATOM 4 O LYS A 1 2.710 17.370 4.402 1.00 0.00 O ATOM 5 CB LYS A 1 1.534 19.931 4.086 1.00 0.00 C ATOM 6 CG LYS A 1 0.429 21.001 4.214 1.00 0.00 C ATOM 7 CD LYS A 1 0.622 22.229 3.305 1.00 0.00 C ATOM 8 CE LYS A 1 1.568 23.259 3.939 1.00 0.00 C ATOM 9 NZ LYS A 1 1.759 24.445 3.063 1.00 0.00 N ATOM 0 H1 LYS A 1 2.852 21.408 5.871 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.528 20.191 6.844 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.028 20.364 5.231 1.00 0.00 H new ATOM 0 HA LYS A 1 1.337 19.529 6.177 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.330 20.319 3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.122 19.056 3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.532 20.542 3.984 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.383 21.335 5.250 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.022 21.911 2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.345 22.694 3.110 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.166 23.578 4.901 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.534 22.793 4.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.404 25.118 3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.166 24.144 2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.841 24.904 2.896 1.00 0.00 H new ATOM 25 N LYS A 2 2.967 17.482 6.626 1.00 0.00 N ATOM 26 CA LYS A 2 3.438 16.088 6.808 1.00 0.00 C ATOM 27 C LYS A 2 2.332 15.056 6.547 1.00 0.00 C ATOM 28 O LYS A 2 2.593 14.026 5.935 1.00 0.00 O ATOM 29 CB LYS A 2 4.036 15.919 8.219 1.00 0.00 C ATOM 30 CG LYS A 2 5.340 16.716 8.425 1.00 0.00 C ATOM 31 CD LYS A 2 6.584 15.975 7.906 1.00 0.00 C ATOM 32 CE LYS A 2 7.802 16.908 7.947 1.00 0.00 C ATOM 33 NZ LYS A 2 9.072 16.174 7.706 1.00 0.00 N ATOM 0 H LYS A 2 2.911 18.001 7.502 1.00 0.00 H new ATOM 0 HA LYS A 2 4.214 15.899 6.066 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.302 16.238 8.959 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.231 14.862 8.400 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.257 17.676 7.916 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.466 16.928 9.487 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.772 15.091 8.515 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.413 15.630 6.886 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.686 17.689 7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.847 17.403 8.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.870 16.840 7.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.196 15.445 8.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.040 15.723 6.770 1.00 0.00 H new ATOM 47 N LYS A 3 1.084 15.355 6.932 1.00 0.00 N ATOM 48 CA LYS A 3 -0.099 14.502 6.686 1.00 0.00 C ATOM 49 C LYS A 3 -0.300 14.176 5.201 1.00 0.00 C ATOM 50 O LYS A 3 -0.499 13.014 4.848 1.00 0.00 O ATOM 51 CB LYS A 3 -1.356 15.134 7.315 1.00 0.00 C ATOM 52 CG LYS A 3 -1.230 15.178 8.850 1.00 0.00 C ATOM 53 CD LYS A 3 -2.570 14.980 9.579 1.00 0.00 C ATOM 54 CE LYS A 3 -2.333 14.485 11.015 1.00 0.00 C ATOM 55 NZ LYS A 3 -2.306 12.997 11.090 1.00 0.00 N ATOM 0 H LYS A 3 0.858 16.214 7.434 1.00 0.00 H new ATOM 0 HA LYS A 3 0.083 13.544 7.173 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.495 16.143 6.927 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.238 14.559 7.033 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.532 14.405 9.172 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.803 16.136 9.145 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.123 15.919 9.598 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.183 14.260 9.036 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.389 14.885 11.386 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.119 14.868 11.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.144 12.702 12.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.216 12.616 10.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.539 12.633 10.489 1.00 0.00 H new ATOM 69 N LEU A 4 -0.186 15.183 4.332 1.00 0.00 N ATOM 70 CA LEU A 4 -0.244 15.018 2.873 1.00 0.00 C ATOM 71 C LEU A 4 0.892 14.126 2.351 1.00 0.00 C ATOM 72 O LEU A 4 0.644 13.230 1.548 1.00 0.00 O ATOM 73 CB LEU A 4 -0.215 16.396 2.176 1.00 0.00 C ATOM 74 CG LEU A 4 -1.564 16.900 1.631 1.00 0.00 C ATOM 75 CD1 LEU A 4 -2.117 15.991 0.531 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.613 17.068 2.730 1.00 0.00 C ATOM 0 H LEU A 4 -0.049 16.151 4.624 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.184 14.519 2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.167 17.132 2.883 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.495 16.349 1.350 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.357 17.881 1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.069 16.386 0.177 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.410 15.951 -0.298 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.266 14.987 0.929 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.545 17.425 2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.786 16.109 3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.257 17.790 3.465 1.00 0.00 H new ATOM 88 N PHE A 5 2.126 14.331 2.826 1.00 0.00 N ATOM 89 CA PHE A 5 3.266 13.486 2.462 1.00 0.00 C ATOM 90 C PHE A 5 3.008 12.011 2.802 1.00 0.00 C ATOM 91 O PHE A 5 3.126 11.158 1.922 1.00 0.00 O ATOM 92 CB PHE A 5 4.548 14.008 3.127 1.00 0.00 C ATOM 93 CG PHE A 5 5.788 13.240 2.712 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.455 13.577 1.519 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.258 12.171 3.500 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.595 12.856 1.121 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.399 11.451 3.102 1.00 0.00 C ATOM 98 CZ PHE A 5 8.071 11.797 1.914 1.00 0.00 C ATOM 0 H PHE A 5 2.361 15.085 3.471 1.00 0.00 H new ATOM 0 HA PHE A 5 3.399 13.538 1.381 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.678 15.060 2.875 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.438 13.951 4.210 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.091 14.390 0.909 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.742 11.904 4.410 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.105 13.116 0.205 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.760 10.633 3.708 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.951 11.249 1.612 1.00 0.00 H new ATOM 108 N ILE A 6 2.592 11.717 4.042 1.00 0.00 N ATOM 109 CA ILE A 6 2.239 10.364 4.511 1.00 0.00 C ATOM 110 C ILE A 6 1.133 9.745 3.637 1.00 0.00 C ATOM 111 O ILE A 6 1.219 8.568 3.294 1.00 0.00 O ATOM 112 CB ILE A 6 1.851 10.367 6.012 1.00 0.00 C ATOM 113 CG1 ILE A 6 3.013 10.871 6.904 1.00 0.00 C ATOM 114 CG2 ILE A 6 1.449 8.952 6.477 1.00 0.00 C ATOM 115 CD1 ILE A 6 2.554 11.306 8.304 1.00 0.00 C ATOM 0 H ILE A 6 2.488 12.428 4.766 1.00 0.00 H new ATOM 0 HA ILE A 6 3.124 9.736 4.411 1.00 0.00 H new ATOM 0 HB ILE A 6 1.005 11.046 6.116 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.757 10.081 7.002 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.503 11.711 6.412 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.181 8.979 7.533 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.595 8.606 5.894 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.287 8.270 6.332 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.414 11.648 8.879 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.832 12.117 8.214 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.090 10.462 8.813 1.00 0.00 H new ATOM 127 N MET A 7 0.120 10.517 3.229 1.00 0.00 N ATOM 128 CA MET A 7 -0.932 10.056 2.308 1.00 0.00 C ATOM 129 C MET A 7 -0.371 9.628 0.938 1.00 0.00 C ATOM 130 O MET A 7 -0.732 8.559 0.438 1.00 0.00 O ATOM 131 CB MET A 7 -2.004 11.149 2.147 1.00 0.00 C ATOM 132 CG MET A 7 -3.114 11.027 3.195 1.00 0.00 C ATOM 133 SD MET A 7 -4.293 9.694 2.821 1.00 0.00 S ATOM 134 CE MET A 7 -5.872 10.572 3.010 1.00 0.00 C ATOM 0 H MET A 7 0.004 11.485 3.528 1.00 0.00 H new ATOM 0 HA MET A 7 -1.387 9.168 2.746 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.536 12.130 2.228 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.439 11.085 1.150 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.666 10.846 4.172 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.651 11.973 3.260 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.696 9.886 2.812 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.955 10.956 4.027 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.914 11.402 2.304 1.00 0.00 H new ATOM 144 N ILE A 8 0.520 10.425 0.333 1.00 0.00 N ATOM 145 CA ILE A 8 1.126 10.134 -0.982 1.00 0.00 C ATOM 146 C ILE A 8 2.047 8.903 -0.909 1.00 0.00 C ATOM 147 O ILE A 8 1.866 7.943 -1.663 1.00 0.00 O ATOM 148 CB ILE A 8 1.884 11.371 -1.529 1.00 0.00 C ATOM 149 CG1 ILE A 8 0.930 12.575 -1.712 1.00 0.00 C ATOM 150 CG2 ILE A 8 2.554 11.043 -2.878 1.00 0.00 C ATOM 151 CD1 ILE A 8 1.654 13.926 -1.809 1.00 0.00 C ATOM 0 H ILE A 8 0.846 11.300 0.743 1.00 0.00 H new ATOM 0 HA ILE A 8 0.320 9.902 -1.678 1.00 0.00 H new ATOM 0 HB ILE A 8 2.649 11.636 -0.799 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.338 12.424 -2.615 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.233 12.606 -0.875 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.081 11.923 -3.246 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.263 10.226 -2.743 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.793 10.748 -3.600 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.921 14.723 -1.936 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.224 14.100 -0.896 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.331 13.916 -2.663 1.00 0.00 H new ATOM 163 N VAL A 9 3.012 8.899 0.017 1.00 0.00 N ATOM 164 CA VAL A 9 3.981 7.790 0.186 1.00 0.00 C ATOM 165 C VAL A 9 3.343 6.506 0.726 1.00 0.00 C ATOM 166 O VAL A 9 3.781 5.404 0.388 1.00 0.00 O ATOM 167 CB VAL A 9 5.186 8.187 1.061 1.00 0.00 C ATOM 168 CG1 VAL A 9 5.942 9.364 0.433 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.822 8.487 2.519 1.00 0.00 C ATOM 0 H VAL A 9 3.151 9.664 0.677 1.00 0.00 H new ATOM 0 HA VAL A 9 4.341 7.581 -0.821 1.00 0.00 H new ATOM 0 HB VAL A 9 5.837 7.314 1.093 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.790 9.631 1.064 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.302 9.079 -0.556 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.273 10.220 0.343 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.722 8.759 3.070 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.112 9.313 2.554 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.373 7.603 2.971 1.00 0.00 H new ATOM 179 N GLY A 10 2.270 6.632 1.513 1.00 0.00 N ATOM 180 CA GLY A 10 1.490 5.526 2.069 1.00 0.00 C ATOM 181 C GLY A 10 0.850 4.641 1.000 1.00 0.00 C ATOM 182 O GLY A 10 0.733 3.435 1.204 1.00 0.00 O ATOM 0 H GLY A 10 1.908 7.544 1.790 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.137 4.914 2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.708 5.929 2.713 1.00 0.00 H new ATOM 186 N GLY A 11 0.477 5.206 -0.155 1.00 0.00 N ATOM 187 CA GLY A 11 -0.049 4.445 -1.295 1.00 0.00 C ATOM 188 C GLY A 11 1.024 3.552 -1.933 1.00 0.00 C ATOM 189 O GLY A 11 0.775 2.379 -2.216 1.00 0.00 O ATOM 0 H GLY A 11 0.532 6.210 -0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.885 3.828 -0.965 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.438 5.135 -2.043 1.00 0.00 H new ATOM 193 N LEU A 12 2.237 4.091 -2.110 1.00 0.00 N ATOM 194 CA LEU A 12 3.413 3.382 -2.623 1.00 0.00 C ATOM 195 C LEU A 12 3.826 2.199 -1.733 1.00 0.00 C ATOM 196 O LEU A 12 3.893 1.062 -2.200 1.00 0.00 O ATOM 197 CB LEU A 12 4.579 4.385 -2.819 1.00 0.00 C ATOM 198 CG LEU A 12 5.111 4.466 -4.258 1.00 0.00 C ATOM 199 CD1 LEU A 12 5.736 3.142 -4.700 1.00 0.00 C ATOM 200 CD2 LEU A 12 4.017 4.901 -5.237 1.00 0.00 C ATOM 0 H LEU A 12 2.432 5.068 -1.892 1.00 0.00 H new ATOM 0 HA LEU A 12 3.150 2.948 -3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.245 5.376 -2.512 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.398 4.105 -2.157 1.00 0.00 H new ATOM 0 HG LEU A 12 5.892 5.226 -4.268 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.102 3.236 -5.723 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.566 2.893 -4.039 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.986 2.352 -4.654 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.429 4.948 -6.245 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.199 4.181 -5.212 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.644 5.884 -4.952 1.00 0.00 H new ATOM 212 N VAL A 13 4.074 2.455 -0.447 1.00 0.00 N ATOM 213 CA VAL A 13 4.380 1.408 0.551 1.00 0.00 C ATOM 214 C VAL A 13 3.207 0.431 0.711 1.00 0.00 C ATOM 215 O VAL A 13 3.421 -0.778 0.806 1.00 0.00 O ATOM 216 CB VAL A 13 4.788 2.020 1.907 1.00 0.00 C ATOM 217 CG1 VAL A 13 5.148 0.941 2.938 1.00 0.00 C ATOM 218 CG2 VAL A 13 6.022 2.918 1.745 1.00 0.00 C ATOM 0 H VAL A 13 4.070 3.398 -0.058 1.00 0.00 H new ATOM 0 HA VAL A 13 5.234 0.842 0.179 1.00 0.00 H new ATOM 0 HB VAL A 13 3.928 2.592 2.255 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.429 1.415 3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.287 0.293 3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.984 0.348 2.567 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.294 3.340 2.712 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.853 2.328 1.360 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.796 3.725 1.048 1.00 0.00 H new ATOM 228 N GLY A 14 1.967 0.928 0.658 1.00 0.00 N ATOM 229 CA GLY A 14 0.726 0.148 0.688 1.00 0.00 C ATOM 230 C GLY A 14 0.673 -0.984 -0.341 1.00 0.00 C ATOM 231 O GLY A 14 0.150 -2.058 -0.040 1.00 0.00 O ATOM 0 H GLY A 14 1.793 1.931 0.590 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.600 -0.275 1.684 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.116 0.819 0.518 1.00 0.00 H new ATOM 235 N LEU A 15 1.262 -0.785 -1.527 1.00 0.00 N ATOM 236 CA LEU A 15 1.326 -1.788 -2.596 1.00 0.00 C ATOM 237 C LEU A 15 1.952 -3.115 -2.124 1.00 0.00 C ATOM 238 O LEU A 15 1.493 -4.175 -2.543 1.00 0.00 O ATOM 239 CB LEU A 15 2.061 -1.200 -3.825 1.00 0.00 C ATOM 240 CG LEU A 15 1.432 -1.495 -5.203 1.00 0.00 C ATOM 241 CD1 LEU A 15 1.180 -2.979 -5.470 1.00 0.00 C ATOM 242 CD2 LEU A 15 0.125 -0.721 -5.397 1.00 0.00 C ATOM 0 H LEU A 15 1.716 0.094 -1.774 1.00 0.00 H new ATOM 0 HA LEU A 15 0.306 -2.035 -2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.123 -0.119 -3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.083 -1.580 -3.827 1.00 0.00 H new ATOM 0 HG LEU A 15 2.177 -1.161 -5.925 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.737 -3.101 -6.458 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.124 -3.522 -5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.499 -3.374 -4.716 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.292 -0.951 -6.377 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.587 -1.009 -4.623 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.322 0.349 -5.329 1.00 0.00 H new ATOM 254 N ARG A 16 2.929 -3.093 -1.201 1.00 0.00 N ATOM 255 CA ARG A 16 3.525 -4.310 -0.605 1.00 0.00 C ATOM 256 C ARG A 16 2.482 -5.180 0.104 1.00 0.00 C ATOM 257 O ARG A 16 2.481 -6.397 -0.074 1.00 0.00 O ATOM 258 CB ARG A 16 4.663 -3.929 0.364 1.00 0.00 C ATOM 259 CG ARG A 16 5.912 -3.410 -0.370 1.00 0.00 C ATOM 260 CD ARG A 16 6.825 -4.555 -0.845 1.00 0.00 C ATOM 261 NE ARG A 16 7.802 -4.950 0.192 1.00 0.00 N ATOM 262 CZ ARG A 16 8.951 -4.356 0.471 1.00 0.00 C ATOM 263 NH1 ARG A 16 9.360 -3.301 -0.176 1.00 0.00 N ATOM 264 NH2 ARG A 16 9.721 -4.809 1.420 1.00 0.00 N ATOM 0 H ARG A 16 3.332 -2.227 -0.843 1.00 0.00 H new ATOM 0 HA ARG A 16 3.935 -4.905 -1.421 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.307 -3.164 1.055 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.933 -4.799 0.963 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.605 -2.813 -1.228 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.473 -2.751 0.293 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.215 -5.417 -1.116 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.356 -4.246 -1.745 1.00 0.00 H new ATOM 0 HE ARG A 16 7.565 -5.768 0.753 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.788 -2.908 -0.924 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.252 -2.868 0.066 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.440 -5.630 1.957 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.605 -4.343 1.626 1.00 0.00 H new ATOM 278 N ILE A 17 1.579 -4.564 0.871 1.00 0.00 N ATOM 279 CA ILE A 17 0.475 -5.247 1.564 1.00 0.00 C ATOM 280 C ILE A 17 -0.618 -5.663 0.569 1.00 0.00 C ATOM 281 O ILE A 17 -1.033 -6.823 0.560 1.00 0.00 O ATOM 282 CB ILE A 17 -0.109 -4.370 2.699 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.979 -3.881 3.690 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.176 -5.155 3.482 1.00 0.00 C ATOM 285 CD1 ILE A 17 1.247 -2.377 3.561 1.00 0.00 C ATOM 0 H ILE A 17 1.592 -3.557 1.033 1.00 0.00 H new ATOM 0 HA ILE A 17 0.878 -6.150 2.023 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.552 -3.495 2.222 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.667 -4.106 4.710 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.904 -4.430 3.511 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.579 -4.528 4.277 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.981 -5.447 2.807 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.725 -6.047 3.917 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.016 -2.082 4.275 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.586 -2.153 2.549 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.330 -1.825 3.767 1.00 0.00 H new ATOM 297 N VAL A 18 -1.074 -4.743 -0.291 1.00 0.00 N ATOM 298 CA VAL A 18 -2.137 -5.005 -1.281 1.00 0.00 C ATOM 299 C VAL A 18 -1.759 -6.156 -2.223 1.00 0.00 C ATOM 300 O VAL A 18 -2.578 -7.043 -2.460 1.00 0.00 O ATOM 301 CB VAL A 18 -2.525 -3.725 -2.052 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.595 -4.005 -3.114 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.092 -2.664 -1.098 1.00 0.00 C ATOM 0 H VAL A 18 -0.716 -3.788 -0.323 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.024 -5.323 -0.732 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.613 -3.367 -2.530 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.841 -3.080 -3.635 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.215 -4.734 -3.830 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.490 -4.400 -2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.358 -1.771 -1.664 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.979 -3.058 -0.602 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.341 -2.409 -0.350 1.00 0.00 H new ATOM 313 N PHE A 19 -0.513 -6.197 -2.707 1.00 0.00 N ATOM 314 CA PHE A 19 0.017 -7.286 -3.533 1.00 0.00 C ATOM 315 C PHE A 19 -0.006 -8.635 -2.791 1.00 0.00 C ATOM 316 O PHE A 19 -0.398 -9.643 -3.377 1.00 0.00 O ATOM 317 CB PHE A 19 1.440 -6.935 -3.994 1.00 0.00 C ATOM 318 CG PHE A 19 2.134 -8.005 -4.819 1.00 0.00 C ATOM 319 CD1 PHE A 19 1.532 -8.503 -5.992 1.00 0.00 C ATOM 320 CD2 PHE A 19 3.391 -8.503 -4.420 1.00 0.00 C ATOM 321 CE1 PHE A 19 2.174 -9.500 -6.750 1.00 0.00 C ATOM 322 CE2 PHE A 19 4.035 -9.496 -5.181 1.00 0.00 C ATOM 323 CZ PHE A 19 3.425 -9.997 -6.345 1.00 0.00 C ATOM 0 H PHE A 19 0.169 -5.459 -2.532 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.627 -7.397 -4.406 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.399 -6.017 -4.580 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.049 -6.725 -3.114 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.574 -8.118 -6.310 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.862 -8.121 -3.526 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.705 -9.884 -7.644 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.998 -9.874 -4.871 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.917 -10.762 -6.927 1.00 0.00 H new ATOM 333 N ALA A 20 0.342 -8.660 -1.498 1.00 0.00 N ATOM 334 CA ALA A 20 0.272 -9.864 -0.666 1.00 0.00 C ATOM 335 C ALA A 20 -1.157 -10.446 -0.623 1.00 0.00 C ATOM 336 O ALA A 20 -1.352 -11.641 -0.861 1.00 0.00 O ATOM 337 CB ALA A 20 0.802 -9.550 0.743 1.00 0.00 C ATOM 0 H ALA A 20 0.682 -7.839 -0.998 1.00 0.00 H new ATOM 0 HA ALA A 20 0.904 -10.632 -1.112 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.749 -10.447 1.360 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.838 -9.216 0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.196 -8.764 1.193 1.00 0.00 H new ATOM 343 N VAL A 21 -2.160 -9.595 -0.363 1.00 0.00 N ATOM 344 CA VAL A 21 -3.584 -9.980 -0.340 1.00 0.00 C ATOM 345 C VAL A 21 -4.077 -10.411 -1.732 1.00 0.00 C ATOM 346 O VAL A 21 -4.784 -11.409 -1.855 1.00 0.00 O ATOM 347 CB VAL A 21 -4.478 -8.865 0.243 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.942 -9.317 0.332 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.040 -8.481 1.664 1.00 0.00 C ATOM 0 H VAL A 21 -2.006 -8.607 -0.160 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.664 -10.841 0.324 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.379 -8.013 -0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.547 -8.511 0.746 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.306 -9.569 -0.664 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.014 -10.193 0.977 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.690 -7.693 2.045 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.108 -9.353 2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.011 -8.123 1.643 1.00 0.00 H new ATOM 359 N LEU A 22 -3.683 -9.712 -2.800 1.00 0.00 N ATOM 360 CA LEU A 22 -4.008 -10.094 -4.180 1.00 0.00 C ATOM 361 C LEU A 22 -3.441 -11.471 -4.564 1.00 0.00 C ATOM 362 O LEU A 22 -4.142 -12.275 -5.182 1.00 0.00 O ATOM 363 CB LEU A 22 -3.514 -9.001 -5.149 1.00 0.00 C ATOM 364 CG LEU A 22 -4.638 -8.011 -5.496 1.00 0.00 C ATOM 365 CD1 LEU A 22 -4.046 -6.702 -6.012 1.00 0.00 C ATOM 366 CD2 LEU A 22 -5.585 -8.588 -6.559 1.00 0.00 C ATOM 0 H LEU A 22 -3.126 -8.860 -2.733 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.092 -10.182 -4.254 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.679 -8.463 -4.699 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.140 -9.464 -6.062 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.207 -7.827 -4.585 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.852 -6.009 -6.254 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.409 -6.263 -5.244 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.454 -6.898 -6.906 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.368 -7.863 -6.781 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.023 -8.805 -7.467 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.037 -9.506 -6.184 1.00 0.00 H new ATOM 378 N SER A 23 -2.197 -11.766 -4.180 1.00 0.00 N ATOM 379 CA SER A 23 -1.565 -13.068 -4.410 1.00 0.00 C ATOM 380 C SER A 23 -2.235 -14.188 -3.609 1.00 0.00 C ATOM 381 O SER A 23 -2.633 -15.191 -4.202 1.00 0.00 O ATOM 382 CB SER A 23 -0.065 -13.001 -4.105 1.00 0.00 C ATOM 383 OG SER A 23 0.595 -12.271 -5.127 1.00 0.00 O ATOM 0 H SER A 23 -1.594 -11.101 -3.696 1.00 0.00 H new ATOM 0 HA SER A 23 -1.697 -13.309 -5.465 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.099 -12.524 -3.139 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.348 -14.007 -4.038 1.00 0.00 H new ATOM 0 HG SER A 23 1.554 -12.227 -4.930 1.00 0.00 H new ATOM 389 N ILE A 24 -2.422 -14.035 -2.289 1.00 0.00 N ATOM 390 CA ILE A 24 -3.073 -15.066 -1.454 1.00 0.00 C ATOM 391 C ILE A 24 -4.528 -15.340 -1.882 1.00 0.00 C ATOM 392 O ILE A 24 -4.967 -16.489 -1.850 1.00 0.00 O ATOM 393 CB ILE A 24 -2.948 -14.740 0.055 1.00 0.00 C ATOM 394 CG1 ILE A 24 -3.126 -16.012 0.910 1.00 0.00 C ATOM 395 CG2 ILE A 24 -3.933 -13.654 0.486 1.00 0.00 C ATOM 396 CD1 ILE A 24 -2.910 -15.772 2.409 1.00 0.00 C ATOM 0 H ILE A 24 -2.132 -13.205 -1.772 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.533 -15.998 -1.622 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.943 -14.352 0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.129 -16.409 0.754 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.425 -16.773 0.567 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.813 -13.455 1.551 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.738 -12.742 -0.078 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.952 -13.989 0.293 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.050 -16.707 2.951 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.898 -15.404 2.576 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.628 -15.034 2.767 1.00 0.00 H new ATOM 408 N LYS A 25 -5.268 -14.323 -2.361 1.00 0.00 N ATOM 409 CA LYS A 25 -6.633 -14.475 -2.900 1.00 0.00 C ATOM 410 C LYS A 25 -6.704 -15.485 -4.052 1.00 0.00 C ATOM 411 O LYS A 25 -7.705 -16.193 -4.174 1.00 0.00 O ATOM 412 CB LYS A 25 -7.168 -13.108 -3.372 1.00 0.00 C ATOM 413 CG LYS A 25 -7.846 -12.263 -2.280 1.00 0.00 C ATOM 414 CD LYS A 25 -9.350 -12.547 -2.108 1.00 0.00 C ATOM 415 CE LYS A 25 -9.644 -13.789 -1.257 1.00 0.00 C ATOM 416 NZ LYS A 25 -11.108 -14.002 -1.095 1.00 0.00 N ATOM 0 H LYS A 25 -4.931 -13.361 -2.385 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.254 -14.862 -2.092 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.340 -12.536 -3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.882 -13.273 -4.179 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.342 -12.444 -1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.711 -11.208 -2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.825 -11.680 -1.648 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.803 -12.674 -3.091 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.197 -14.666 -1.724 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.180 -13.678 -0.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.273 -14.849 -0.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.530 -13.174 -0.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.545 -14.132 -2.030 1.00 0.00 H new ATOM 430 N LYS A 26 -5.651 -15.571 -4.876 1.00 0.00 N ATOM 431 CA LYS A 26 -5.552 -16.514 -6.000 1.00 0.00 C ATOM 432 C LYS A 26 -5.176 -17.952 -5.597 1.00 0.00 C ATOM 433 O LYS A 26 -5.344 -18.853 -6.425 1.00 0.00 O ATOM 434 CB LYS A 26 -4.560 -15.973 -7.058 1.00 0.00 C ATOM 435 CG LYS A 26 -5.169 -15.971 -8.476 1.00 0.00 C ATOM 436 CD LYS A 26 -4.242 -16.594 -9.531 1.00 0.00 C ATOM 437 CE LYS A 26 -4.963 -16.803 -10.872 1.00 0.00 C ATOM 438 NZ LYS A 26 -5.929 -17.935 -10.821 1.00 0.00 N ATOM 0 H LYS A 26 -4.828 -14.976 -4.779 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.555 -16.584 -6.420 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.262 -14.959 -6.790 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.656 -16.583 -7.053 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.112 -16.518 -8.461 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.400 -14.946 -8.764 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.376 -15.949 -9.680 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.868 -17.551 -9.167 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.491 -15.889 -11.145 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.226 -16.991 -11.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.303 -18.115 -11.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.447 -18.788 -10.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.713 -17.694 -10.181 1.00 0.00 H new ATOM 452 N LYS A 27 -4.675 -18.182 -4.372 1.00 0.00 N ATOM 453 CA LYS A 27 -4.197 -19.495 -3.887 1.00 0.00 C ATOM 454 C LYS A 27 -4.559 -19.783 -2.416 1.00 0.00 C ATOM 455 O LYS A 27 -5.668 -20.325 -2.197 1.00 0.00 O ATOM 456 CB LYS A 27 -2.703 -19.689 -4.234 1.00 0.00 C ATOM 457 CG LYS A 27 -1.749 -18.558 -3.803 1.00 0.00 C ATOM 458 CD LYS A 27 -0.288 -18.935 -4.088 1.00 0.00 C ATOM 459 CE LYS A 27 0.664 -18.018 -3.311 1.00 0.00 C ATOM 460 NZ LYS A 27 2.064 -18.516 -3.366 1.00 0.00 N ATOM 461 OXT LYS A 27 -3.751 -19.528 -1.495 1.00 0.00 O ATOM 0 H LYS A 27 -4.587 -17.445 -3.672 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.745 -20.268 -4.426 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.363 -20.617 -3.775 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.616 -19.817 -5.313 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.002 -17.641 -4.335 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.876 -18.355 -2.740 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.113 -19.973 -3.807 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.088 -18.856 -5.156 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.618 -17.010 -3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.341 -17.952 -2.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.682 -17.873 -2.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.110 -19.468 -2.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.380 -18.556 -4.356 1.00 0.00 H new TER 475 LYS A 27