USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 257 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+ -177:sc= 0 (180deg=-0.0197) USER MOD Single : A 1 LYS NZ :NH3+ -165:sc= -0.0402 (180deg=-0.405) USER MOD Single : A 3 ASN : amide:sc= -0.495 K(o=-0.49,f=-5.7!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= -0.16 (180deg=-0.56) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.493 F(o=-1.5,f=-0.49) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0647) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 77:sc= 0.0605 USER MOD Single : A 20 LYS NZ :NH3+ -169:sc=-0.00662 (180deg=-0.109) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -25.130 3.793 2.581 1.00 0.00 N ATOM 2 CA LYS A 1 -24.237 2.707 2.127 1.00 0.00 C ATOM 3 C LYS A 1 -22.876 3.265 1.747 1.00 0.00 C ATOM 4 O LYS A 1 -22.779 4.208 0.957 1.00 0.00 O ATOM 5 CB LYS A 1 -24.848 1.967 0.934 1.00 0.00 C ATOM 6 CG LYS A 1 -26.139 1.241 1.269 1.00 0.00 C ATOM 7 CD LYS A 1 -26.612 0.373 0.115 1.00 0.00 C ATOM 8 CE LYS A 1 -27.889 -0.373 0.471 1.00 0.00 C ATOM 9 NZ LYS A 1 -27.720 -1.215 1.686 1.00 0.00 N ATOM 0 H1 LYS A 1 -26.039 3.390 2.885 1.00 0.00 H new ATOM 0 H2 LYS A 1 -24.689 4.294 3.378 1.00 0.00 H new ATOM 0 H3 LYS A 1 -25.291 4.460 1.799 1.00 0.00 H new ATOM 0 HA LYS A 1 -24.114 2.002 2.949 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -25.039 2.681 0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -24.124 1.247 0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -25.989 0.621 2.153 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -26.912 1.969 1.517 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -26.785 0.995 -0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -25.832 -0.342 -0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -28.694 0.343 0.635 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -28.188 -1.002 -0.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -28.507 -1.891 1.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -26.821 -1.735 1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -27.713 -0.608 2.531 1.00 0.00 H new ATOM 25 N ILE A 2 -21.832 2.687 2.321 1.00 0.00 N ATOM 26 CA ILE A 2 -20.474 3.108 2.056 1.00 0.00 C ATOM 27 C ILE A 2 -19.694 1.967 1.413 1.00 0.00 C ATOM 28 O ILE A 2 -19.765 0.824 1.867 1.00 0.00 O ATOM 29 CB ILE A 2 -19.771 3.552 3.358 1.00 0.00 C ATOM 30 CG1 ILE A 2 -20.448 4.801 3.930 1.00 0.00 C ATOM 31 CG2 ILE A 2 -18.293 3.803 3.110 1.00 0.00 C ATOM 32 CD1 ILE A 2 -19.849 5.277 5.236 1.00 0.00 C ATOM 0 H ILE A 2 -21.907 1.914 2.982 1.00 0.00 H new ATOM 0 HA ILE A 2 -20.505 3.957 1.374 1.00 0.00 H new ATOM 0 HB ILE A 2 -19.858 2.749 4.090 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -20.384 5.605 3.197 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -21.507 4.592 4.082 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -17.816 4.115 4.039 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -17.824 2.887 2.751 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -18.178 4.587 2.362 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -20.381 6.165 5.578 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -19.937 4.490 5.985 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -18.797 5.520 5.087 1.00 0.00 H new ATOM 44 N ASN A 3 -18.982 2.275 0.340 1.00 0.00 N ATOM 45 CA ASN A 3 -18.155 1.289 -0.342 1.00 0.00 C ATOM 46 C ASN A 3 -16.983 0.890 0.533 1.00 0.00 C ATOM 47 O ASN A 3 -16.047 1.662 0.729 1.00 0.00 O ATOM 48 CB ASN A 3 -17.644 1.845 -1.665 1.00 0.00 C ATOM 49 CG ASN A 3 -16.671 0.918 -2.368 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.754 -0.305 -2.247 1.00 0.00 O ATOM 51 ND2 ASN A 3 -15.734 1.497 -3.105 1.00 0.00 N ATOM 0 H ASN A 3 -18.960 3.204 -0.080 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.766 0.409 -0.542 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -18.492 2.037 -2.322 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -17.157 2.803 -1.485 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -15.047 0.926 -3.598 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -15.700 2.514 -3.179 1.00 0.00 H new ATOM 58 N LYS A 4 -17.034 -0.327 1.034 1.00 0.00 N ATOM 59 CA LYS A 4 -16.019 -0.812 1.954 1.00 0.00 C ATOM 60 C LYS A 4 -14.977 -1.619 1.200 1.00 0.00 C ATOM 61 O LYS A 4 -13.943 -1.997 1.753 1.00 0.00 O ATOM 62 CB LYS A 4 -16.659 -1.629 3.087 1.00 0.00 C ATOM 63 CG LYS A 4 -17.463 -2.835 2.618 1.00 0.00 C ATOM 64 CD LYS A 4 -16.566 -4.014 2.283 1.00 0.00 C ATOM 65 CE LYS A 4 -16.077 -4.722 3.538 1.00 0.00 C ATOM 66 NZ LYS A 4 -15.157 -5.849 3.228 1.00 0.00 N ATOM 0 H LYS A 4 -17.768 -1.002 0.821 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.518 0.041 2.412 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -15.873 -1.971 3.760 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.312 -0.975 3.666 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -18.170 -3.125 3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -18.049 -2.563 1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.111 -4.720 1.656 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -15.710 -3.667 1.704 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.566 -4.005 4.181 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -16.934 -5.098 4.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.850 -6.300 4.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.651 -6.547 2.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.326 -5.488 2.717 1.00 0.00 H new ATOM 80 N GLN A 5 -15.252 -1.872 -0.072 1.00 0.00 N ATOM 81 CA GLN A 5 -14.307 -2.565 -0.925 1.00 0.00 C ATOM 82 C GLN A 5 -13.065 -1.705 -1.087 1.00 0.00 C ATOM 83 O GLN A 5 -11.945 -2.190 -0.995 1.00 0.00 O ATOM 84 CB GLN A 5 -14.923 -2.866 -2.288 1.00 0.00 C ATOM 85 CG GLN A 5 -14.009 -3.664 -3.198 1.00 0.00 C ATOM 86 CD GLN A 5 -13.751 -5.067 -2.685 1.00 0.00 C ATOM 87 OE1 GLN A 5 -12.821 -5.300 -1.911 1.00 0.00 O ATOM 88 NE2 GLN A 5 -14.566 -6.012 -3.118 1.00 0.00 N ATOM 0 H GLN A 5 -16.123 -1.606 -0.532 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.040 -3.515 -0.463 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.853 -3.417 -2.145 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.181 -1.927 -2.777 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.453 -3.721 -4.192 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.059 -3.140 -3.302 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -15.324 -5.777 -3.759 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.437 -6.976 -2.812 1.00 0.00 H new ATOM 97 N LYS A 6 -13.280 -0.414 -1.305 1.00 0.00 N ATOM 98 CA LYS A 6 -12.196 0.558 -1.353 1.00 0.00 C ATOM 99 C LYS A 6 -11.395 0.528 -0.061 1.00 0.00 C ATOM 100 O LYS A 6 -10.174 0.693 -0.069 1.00 0.00 O ATOM 101 CB LYS A 6 -12.760 1.939 -1.580 1.00 0.00 C ATOM 102 CG LYS A 6 -11.838 3.053 -1.120 1.00 0.00 C ATOM 103 CD LYS A 6 -12.407 4.401 -1.478 1.00 0.00 C ATOM 104 CE LYS A 6 -13.544 4.781 -0.545 1.00 0.00 C ATOM 105 NZ LYS A 6 -13.048 5.345 0.739 1.00 0.00 N ATOM 0 H LYS A 6 -14.206 -0.013 -1.453 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.531 0.301 -2.177 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.970 2.067 -2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.711 2.025 -1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.693 2.989 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.858 2.933 -1.581 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.622 5.156 -1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.767 4.386 -2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.188 5.511 -1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.156 3.902 -0.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.856 5.591 1.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.455 4.640 1.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.486 6.199 0.549 1.00 0.00 H new ATOM 119 N ILE A 7 -12.084 0.296 1.047 1.00 0.00 N ATOM 120 CA ILE A 7 -11.410 0.184 2.318 1.00 0.00 C ATOM 121 C ILE A 7 -10.487 -1.028 2.300 1.00 0.00 C ATOM 122 O ILE A 7 -9.341 -0.953 2.742 1.00 0.00 O ATOM 123 CB ILE A 7 -12.382 0.125 3.513 1.00 0.00 C ATOM 124 CG1 ILE A 7 -12.892 1.532 3.806 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.694 -0.450 4.738 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.231 1.847 3.196 1.00 0.00 C ATOM 0 H ILE A 7 -13.097 0.184 1.085 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.821 1.090 2.459 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.220 -0.526 3.263 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.958 1.664 4.886 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.161 2.254 3.441 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.398 -0.482 5.569 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.344 -1.459 4.519 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.844 0.178 5.007 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.518 2.866 3.454 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.169 1.751 2.112 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -14.978 1.152 3.579 1.00 0.00 H new ATOM 138 N LYS A 8 -10.988 -2.130 1.749 1.00 0.00 N ATOM 139 CA LYS A 8 -10.188 -3.315 1.523 1.00 0.00 C ATOM 140 C LYS A 8 -9.006 -3.006 0.636 1.00 0.00 C ATOM 141 O LYS A 8 -7.910 -3.484 0.878 1.00 0.00 O ATOM 142 CB LYS A 8 -11.025 -4.392 0.852 1.00 0.00 C ATOM 143 CG LYS A 8 -10.415 -5.771 0.928 1.00 0.00 C ATOM 144 CD LYS A 8 -10.167 -6.161 2.365 1.00 0.00 C ATOM 145 CE LYS A 8 -9.404 -7.471 2.460 1.00 0.00 C ATOM 146 NZ LYS A 8 -8.073 -7.385 1.803 1.00 0.00 N ATOM 0 H LYS A 8 -11.959 -2.220 1.449 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.832 -3.665 2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.011 -4.415 1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.171 -4.126 -0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.080 -6.496 0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.477 -5.791 0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.604 -5.373 2.865 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.119 -6.254 2.888 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.275 -7.741 3.508 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.988 -8.266 1.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.458 -8.142 2.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.186 -7.492 0.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.643 -6.461 2.010 1.00 0.00 H new ATOM 160 N ASN A 9 -9.243 -2.218 -0.397 1.00 0.00 N ATOM 161 CA ASN A 9 -8.188 -1.841 -1.320 1.00 0.00 C ATOM 162 C ASN A 9 -7.035 -1.193 -0.573 1.00 0.00 C ATOM 163 O ASN A 9 -5.908 -1.680 -0.620 1.00 0.00 O ATOM 164 CB ASN A 9 -8.710 -0.870 -2.387 1.00 0.00 C ATOM 165 CG ASN A 9 -9.489 -1.533 -3.506 1.00 0.00 C ATOM 166 OD1 ASN A 9 -10.775 -1.746 -3.287 1.00 0.00 O flip ATOM 167 ND2 ASN A 9 -8.935 -1.874 -4.548 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.158 -1.826 -0.618 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.838 -2.749 -1.811 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.348 -0.128 -1.906 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.865 -0.333 -2.817 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.940 -1.692 -4.680 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.470 -2.339 -5.281 1.00 0.00 H new ATOM 174 N GLY A 10 -7.333 -0.117 0.146 1.00 0.00 N ATOM 175 CA GLY A 10 -6.310 0.585 0.897 1.00 0.00 C ATOM 176 C GLY A 10 -5.758 -0.240 2.040 1.00 0.00 C ATOM 177 O GLY A 10 -4.662 0.020 2.526 1.00 0.00 O ATOM 0 H GLY A 10 -8.268 0.283 0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.496 0.860 0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.726 1.513 1.291 1.00 0.00 H new ATOM 181 N ALA A 11 -6.518 -1.234 2.464 1.00 0.00 N ATOM 182 CA ALA A 11 -6.081 -2.132 3.518 1.00 0.00 C ATOM 183 C ALA A 11 -5.212 -3.249 2.948 1.00 0.00 C ATOM 184 O ALA A 11 -4.363 -3.813 3.639 1.00 0.00 O ATOM 185 CB ALA A 11 -7.287 -2.706 4.245 1.00 0.00 C ATOM 0 H ALA A 11 -7.445 -1.440 2.092 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.479 -1.568 4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.950 -3.378 5.034 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.868 -1.894 4.683 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.909 -3.257 3.539 1.00 0.00 H new ATOM 191 N LYS A 12 -5.423 -3.553 1.673 1.00 0.00 N ATOM 192 CA LYS A 12 -4.692 -4.605 0.999 1.00 0.00 C ATOM 193 C LYS A 12 -3.403 -4.055 0.398 1.00 0.00 C ATOM 194 O LYS A 12 -2.351 -4.686 0.483 1.00 0.00 O ATOM 195 CB LYS A 12 -5.608 -5.269 -0.036 1.00 0.00 C ATOM 196 CG LYS A 12 -4.901 -6.068 -1.111 1.00 0.00 C ATOM 197 CD LYS A 12 -4.546 -5.167 -2.265 1.00 0.00 C ATOM 198 CE LYS A 12 -4.233 -5.951 -3.531 1.00 0.00 C ATOM 199 NZ LYS A 12 -3.174 -6.976 -3.320 1.00 0.00 N ATOM 0 H LYS A 12 -6.105 -3.075 1.084 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.390 -5.375 1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.301 -5.929 0.487 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.206 -4.495 -0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.999 -6.525 -0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.542 -6.880 -1.455 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.373 -4.484 -2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.684 -4.556 -1.995 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.141 -6.439 -3.886 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.916 -5.261 -4.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.890 -7.375 -4.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.350 -6.535 -2.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.542 -7.735 -2.711 1.00 0.00 H new ATOM 213 N LYS A 13 -3.470 -2.859 -0.170 1.00 0.00 N ATOM 214 CA LYS A 13 -2.294 -2.218 -0.713 1.00 0.00 C ATOM 215 C LYS A 13 -1.505 -1.564 0.400 1.00 0.00 C ATOM 216 O LYS A 13 -0.435 -1.064 0.174 1.00 0.00 O ATOM 217 CB LYS A 13 -2.658 -1.160 -1.742 1.00 0.00 C ATOM 218 CG LYS A 13 -3.459 -0.027 -1.133 1.00 0.00 C ATOM 219 CD LYS A 13 -2.899 1.341 -1.469 1.00 0.00 C ATOM 220 CE LYS A 13 -3.708 2.417 -0.769 1.00 0.00 C ATOM 221 NZ LYS A 13 -3.067 3.756 -0.851 1.00 0.00 N ATOM 0 H LYS A 13 -4.329 -2.318 -0.264 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.696 -2.988 -1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.748 -0.761 -2.189 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.233 -1.619 -2.546 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.489 -0.088 -1.484 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.483 -0.148 -0.050 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.855 1.401 -1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.924 1.499 -2.547 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.702 2.466 -1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.840 2.144 0.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.659 4.455 -0.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.129 3.720 -0.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.965 4.031 -1.849 1.00 0.00 H new ATOM 235 N ALA A 14 -2.033 -1.547 1.605 1.00 0.00 N ATOM 236 CA ALA A 14 -1.248 -1.073 2.738 1.00 0.00 C ATOM 237 C ALA A 14 -0.099 -2.038 2.972 1.00 0.00 C ATOM 238 O ALA A 14 0.910 -1.710 3.595 1.00 0.00 O ATOM 239 CB ALA A 14 -2.107 -0.957 3.982 1.00 0.00 C ATOM 0 H ALA A 14 -2.982 -1.848 1.829 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.857 -0.080 2.516 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.498 -0.602 4.813 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.918 -0.252 3.799 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.523 -1.934 4.229 1.00 0.00 H new ATOM 245 N LEU A 15 -0.294 -3.238 2.464 1.00 0.00 N ATOM 246 CA LEU A 15 0.722 -4.268 2.450 1.00 0.00 C ATOM 247 C LEU A 15 1.483 -4.215 1.131 1.00 0.00 C ATOM 248 O LEU A 15 2.693 -4.440 1.078 1.00 0.00 O ATOM 249 CB LEU A 15 0.034 -5.617 2.593 1.00 0.00 C ATOM 250 CG LEU A 15 -1.104 -5.627 3.605 1.00 0.00 C ATOM 251 CD1 LEU A 15 -1.985 -6.849 3.409 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.562 -5.583 5.026 1.00 0.00 C ATOM 0 H LEU A 15 -1.177 -3.528 2.043 1.00 0.00 H new ATOM 0 HA LEU A 15 1.426 -4.117 3.269 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.355 -5.920 1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.774 -6.362 2.886 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.711 -4.736 3.442 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.792 -6.837 4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.407 -6.836 2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.389 -7.752 3.540 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.392 -5.591 5.732 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.072 -6.453 5.201 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.023 -4.674 5.164 1.00 0.00 H new ATOM 264 N GLY A 16 0.748 -3.898 0.071 1.00 0.00 N ATOM 265 CA GLY A 16 1.319 -3.836 -1.256 1.00 0.00 C ATOM 266 C GLY A 16 2.196 -2.629 -1.430 1.00 0.00 C ATOM 267 O GLY A 16 3.358 -2.735 -1.814 1.00 0.00 O ATOM 0 H GLY A 16 -0.248 -3.680 0.112 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.901 -4.738 -1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.519 -3.813 -1.995 1.00 0.00 H new ATOM 271 N VAL A 17 1.636 -1.482 -1.103 1.00 0.00 N ATOM 272 CA VAL A 17 2.318 -0.207 -1.279 1.00 0.00 C ATOM 273 C VAL A 17 3.470 -0.085 -0.304 1.00 0.00 C ATOM 274 O VAL A 17 4.438 0.623 -0.548 1.00 0.00 O ATOM 275 CB VAL A 17 1.344 0.978 -1.108 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.141 1.360 0.353 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.787 2.173 -1.936 1.00 0.00 C ATOM 0 H VAL A 17 0.699 -1.403 -0.709 1.00 0.00 H new ATOM 0 HA VAL A 17 2.711 -0.176 -2.295 1.00 0.00 H new ATOM 0 HB VAL A 17 0.374 0.647 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.447 2.198 0.417 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.733 0.509 0.898 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.097 1.646 0.791 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.083 2.993 -1.797 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.780 2.489 -1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.816 1.895 -2.990 1.00 0.00 H new ATOM 287 N ALA A 18 3.359 -0.801 0.796 1.00 0.00 N ATOM 288 CA ALA A 18 4.450 -0.893 1.760 1.00 0.00 C ATOM 289 C ALA A 18 5.697 -1.480 1.100 1.00 0.00 C ATOM 290 O ALA A 18 6.825 -1.161 1.473 1.00 0.00 O ATOM 291 CB ALA A 18 4.039 -1.734 2.958 1.00 0.00 C ATOM 0 H ALA A 18 2.525 -1.331 1.050 1.00 0.00 H new ATOM 0 HA ALA A 18 4.683 0.113 2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.867 -1.790 3.665 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.177 -1.278 3.444 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.778 -2.739 2.625 1.00 0.00 H new ATOM 297 N SER A 19 5.484 -2.300 0.080 1.00 0.00 N ATOM 298 CA SER A 19 6.576 -2.917 -0.649 1.00 0.00 C ATOM 299 C SER A 19 6.924 -2.048 -1.844 1.00 0.00 C ATOM 300 O SER A 19 7.742 -2.408 -2.687 1.00 0.00 O ATOM 301 CB SER A 19 6.164 -4.304 -1.119 1.00 0.00 C ATOM 302 OG SER A 19 5.651 -5.074 -0.040 1.00 0.00 O ATOM 0 H SER A 19 4.556 -2.553 -0.261 1.00 0.00 H new ATOM 0 HA SER A 19 7.446 -3.011 0.001 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.409 -4.218 -1.901 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.022 -4.813 -1.559 1.00 0.00 H new ATOM 0 HG SER A 19 4.737 -4.784 0.164 1.00 0.00 H new ATOM 308 N LYS A 20 6.281 -0.896 -1.905 1.00 0.00 N ATOM 309 CA LYS A 20 6.501 0.050 -2.967 1.00 0.00 C ATOM 310 C LYS A 20 7.190 1.273 -2.398 1.00 0.00 C ATOM 311 O LYS A 20 7.354 2.291 -3.073 1.00 0.00 O ATOM 312 CB LYS A 20 5.176 0.439 -3.629 1.00 0.00 C ATOM 313 CG LYS A 20 4.738 -0.484 -4.766 1.00 0.00 C ATOM 314 CD LYS A 20 4.721 -1.949 -4.352 1.00 0.00 C ATOM 315 CE LYS A 20 4.224 -2.854 -5.468 1.00 0.00 C ATOM 316 NZ LYS A 20 2.791 -2.621 -5.786 1.00 0.00 N ATOM 0 H LYS A 20 5.592 -0.596 -1.215 1.00 0.00 H new ATOM 0 HA LYS A 20 7.133 -0.403 -3.731 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.395 0.453 -2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.262 1.454 -4.016 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.743 -0.193 -5.103 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.412 -0.357 -5.613 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.726 -2.254 -4.059 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.083 -2.070 -3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.824 -2.688 -6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.365 -3.895 -5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.447 -3.376 -6.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.236 -2.621 -4.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.686 -1.702 -6.261 1.00 0.00 H new ATOM 330 N VAL A 21 7.587 1.155 -1.135 1.00 0.00 N ATOM 331 CA VAL A 21 8.186 2.260 -0.409 1.00 0.00 C ATOM 332 C VAL A 21 9.394 1.780 0.390 1.00 0.00 C ATOM 333 O VAL A 21 10.423 2.442 0.443 1.00 0.00 O ATOM 334 CB VAL A 21 7.164 2.938 0.545 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.871 3.256 -0.179 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.874 2.079 1.768 1.00 0.00 C ATOM 0 H VAL A 21 7.502 0.295 -0.593 1.00 0.00 H new ATOM 0 HA VAL A 21 8.507 2.998 -1.144 1.00 0.00 H new ATOM 0 HB VAL A 21 7.618 3.869 0.884 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.174 3.730 0.512 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.076 3.933 -1.009 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.432 2.335 -0.562 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.155 2.589 2.409 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.461 1.121 1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.798 1.910 2.322 1.00 0.00 H new ATOM 346 N ALA A 22 9.274 0.606 0.983 1.00 0.00 N ATOM 347 CA ALA A 22 10.340 0.056 1.799 1.00 0.00 C ATOM 348 C ALA A 22 11.580 -0.273 0.965 1.00 0.00 C ATOM 349 O ALA A 22 12.684 0.137 1.326 1.00 0.00 O ATOM 350 CB ALA A 22 9.833 -1.167 2.534 1.00 0.00 C ATOM 0 H ALA A 22 8.446 0.014 0.914 1.00 0.00 H new ATOM 0 HA ALA A 22 10.643 0.809 2.527 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.633 -1.581 3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.995 -0.887 3.172 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.505 -1.915 1.812 1.00 0.00 H new ATOM 356 N PRO A 23 11.439 -0.987 -0.174 1.00 0.00 N ATOM 357 CA PRO A 23 12.584 -1.351 -0.993 1.00 0.00 C ATOM 358 C PRO A 23 13.145 -0.146 -1.728 1.00 0.00 C ATOM 359 O PRO A 23 14.303 -0.141 -2.141 1.00 0.00 O ATOM 360 CB PRO A 23 12.036 -2.376 -1.993 1.00 0.00 C ATOM 361 CG PRO A 23 10.648 -2.679 -1.543 1.00 0.00 C ATOM 362 CD PRO A 23 10.193 -1.487 -0.762 1.00 0.00 C ATOM 0 HA PRO A 23 13.401 -1.746 -0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.040 -1.975 -3.006 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.649 -3.277 -2.005 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.993 -2.859 -2.395 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.626 -3.579 -0.928 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.720 -0.741 -1.401 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.466 -1.759 0.003 1.00 0.00 H new ATOM 370 N VAL A 24 12.320 0.883 -1.885 1.00 0.00 N ATOM 371 CA VAL A 24 12.767 2.086 -2.568 1.00 0.00 C ATOM 372 C VAL A 24 13.613 2.937 -1.627 1.00 0.00 C ATOM 373 O VAL A 24 14.672 3.418 -2.006 1.00 0.00 O ATOM 374 CB VAL A 24 11.605 2.914 -3.174 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.633 1.994 -3.879 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.885 3.768 -2.147 1.00 0.00 C ATOM 0 H VAL A 24 11.355 0.908 -1.554 1.00 0.00 H new ATOM 0 HA VAL A 24 13.377 1.765 -3.413 1.00 0.00 H new ATOM 0 HB VAL A 24 12.044 3.606 -3.893 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.818 2.581 -4.303 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.150 1.461 -4.677 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.229 1.276 -3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.083 4.323 -2.633 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.465 3.128 -1.372 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.590 4.468 -1.697 1.00 0.00 H new ATOM 386 N VAL A 25 13.169 3.075 -0.380 1.00 0.00 N ATOM 387 CA VAL A 25 13.927 3.810 0.628 1.00 0.00 C ATOM 388 C VAL A 25 15.186 3.059 0.974 1.00 0.00 C ATOM 389 O VAL A 25 16.186 3.629 1.389 1.00 0.00 O ATOM 390 CB VAL A 25 13.087 4.039 1.895 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.899 4.743 2.972 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.863 4.855 1.543 1.00 0.00 C ATOM 0 H VAL A 25 12.288 2.687 -0.044 1.00 0.00 H new ATOM 0 HA VAL A 25 14.189 4.783 0.213 1.00 0.00 H new ATOM 0 HB VAL A 25 12.780 3.071 2.291 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.279 4.892 3.856 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.763 4.133 3.233 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.237 5.710 2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.265 5.019 2.439 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.172 5.816 1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.268 4.319 0.804 1.00 0.00 H new ATOM 402 N ALA A 26 15.141 1.776 0.741 1.00 0.00 N ATOM 403 CA ALA A 26 16.298 0.934 0.904 1.00 0.00 C ATOM 404 C ALA A 26 17.315 1.220 -0.192 1.00 0.00 C ATOM 405 O ALA A 26 18.420 0.688 -0.193 1.00 0.00 O ATOM 406 CB ALA A 26 15.835 -0.494 0.896 1.00 0.00 C ATOM 0 H ALA A 26 14.303 1.283 0.433 1.00 0.00 H new ATOM 0 HA ALA A 26 16.799 1.136 1.851 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.693 -1.155 1.018 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.134 -0.654 1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.341 -0.711 -0.051 1.00 0.00 H new ATOM 412 N ALA A 27 16.914 2.080 -1.122 1.00 0.00 N ATOM 413 CA ALA A 27 17.793 2.561 -2.171 1.00 0.00 C ATOM 414 C ALA A 27 18.064 4.056 -1.994 1.00 0.00 C ATOM 415 O ALA A 27 19.091 4.572 -2.439 1.00 0.00 O ATOM 416 CB ALA A 27 17.171 2.286 -3.533 1.00 0.00 C ATOM 0 H ALA A 27 15.969 2.461 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 27 18.744 2.033 -2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.836 2.649 -4.317 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.020 1.213 -3.654 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.211 2.798 -3.605 1.00 0.00 H new ATOM 422 N PHE A 28 17.136 4.743 -1.334 1.00 0.00 N ATOM 423 CA PHE A 28 17.251 6.177 -1.101 1.00 0.00 C ATOM 424 C PHE A 28 18.071 6.461 0.145 1.00 0.00 C ATOM 425 O PHE A 28 18.763 7.477 0.235 1.00 0.00 O ATOM 426 CB PHE A 28 15.863 6.796 -0.959 1.00 0.00 C ATOM 427 CG PHE A 28 15.165 7.005 -2.254 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.213 6.108 -2.649 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.458 8.082 -3.073 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.551 6.253 -3.829 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.794 8.245 -4.274 1.00 0.00 C ATOM 432 CZ PHE A 28 13.834 7.324 -4.653 1.00 0.00 C ATOM 0 H PHE A 28 16.290 4.324 -0.949 1.00 0.00 H new ATOM 0 HA PHE A 28 17.760 6.621 -1.957 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.251 6.153 -0.327 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.953 7.754 -0.447 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.981 5.267 -2.012 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.209 8.798 -2.772 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.804 5.530 -4.121 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.023 9.086 -4.912 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.308 7.442 -5.589 1.00 0.00 H new ATOM 442 N ALA A 29 17.977 5.561 1.103 1.00 0.00 N ATOM 443 CA ALA A 29 18.689 5.694 2.356 1.00 0.00 C ATOM 444 C ALA A 29 19.991 4.907 2.315 1.00 0.00 C ATOM 445 O ALA A 29 21.068 5.457 2.546 1.00 0.00 O ATOM 446 CB ALA A 29 17.806 5.216 3.495 1.00 0.00 C ATOM 0 H ALA A 29 17.406 4.719 1.034 1.00 0.00 H new ATOM 0 HA ALA A 29 18.937 6.743 2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.343 5.316 4.438 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.898 5.818 3.528 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.543 4.170 3.337 1.00 0.00 H new ATOM 452 N ARG A 30 19.895 3.616 2.016 1.00 0.00 N ATOM 453 CA ARG A 30 21.076 2.769 1.971 1.00 0.00 C ATOM 454 C ARG A 30 21.517 2.561 0.531 1.00 0.00 C ATOM 455 O ARG A 30 22.152 3.474 -0.034 1.00 0.00 O ATOM 456 CB ARG A 30 20.814 1.412 2.636 1.00 0.00 C ATOM 457 CG ARG A 30 20.249 1.506 4.042 1.00 0.00 C ATOM 458 CD ARG A 30 18.729 1.462 4.039 1.00 0.00 C ATOM 459 NE ARG A 30 18.223 0.148 3.642 1.00 0.00 N ATOM 460 CZ ARG A 30 17.201 -0.467 4.238 1.00 0.00 C ATOM 461 NH1 ARG A 30 16.542 0.129 5.225 1.00 0.00 N ATOM 462 NH2 ARG A 30 16.831 -1.676 3.839 1.00 0.00 N ATOM 463 OXT ARG A 30 21.231 1.490 -0.031 1.00 0.00 O ATOM 0 H ARG A 30 19.019 3.139 1.803 1.00 0.00 H new ATOM 0 HA ARG A 30 21.870 3.272 2.524 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.121 0.844 2.015 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.747 0.850 2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.636 0.685 4.646 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.586 2.432 4.509 1.00 0.00 H new ATOM 0 HD2 ARG A 30 18.357 1.709 5.033 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.345 2.220 3.357 1.00 0.00 H new ATOM 0 HE ARG A 30 18.679 -0.326 2.863 1.00 0.00 H new ATOM 0 HH11 ARG A 30 16.817 1.062 5.531 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.761 -0.347 5.677 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.328 -2.136 3.076 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.049 -2.146 4.295 1.00 0.00 H new TER 477 ARG A 30