USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 PHE N :NH3+ -166:sc=-0.00254 (180deg=-0.164) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -128:sc= -0.425 (180deg=-1.4!) USER MOD Single : A 10 THR OG1 : rot -92:sc= 1.13 USER MOD Single : A 11 LYS NZ :NH3+ -172:sc= 1.18 (180deg=1.17) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0243 X(o=-0.024,f=-0.21) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.143 3.978 -3.775 1.00 42.15 N ATOM 2 CA PHE A 1 2.586 2.631 -3.738 1.00 63.20 C ATOM 3 C PHE A 1 3.350 1.754 -2.750 1.00 63.24 C ATOM 4 O PHE A 1 2.760 0.936 -2.043 1.00 42.11 O ATOM 5 CB PHE A 1 2.625 2.001 -5.132 1.00 52.31 C ATOM 6 CG PHE A 1 1.307 2.057 -5.851 1.00 64.15 C ATOM 7 CD1 PHE A 1 0.788 0.927 -6.462 1.00 63.13 C ATOM 8 CD2 PHE A 1 0.589 3.240 -5.917 1.00 75.43 C ATOM 9 CE1 PHE A 1 -0.424 0.975 -7.125 1.00 22.52 C ATOM 10 CE2 PHE A 1 -0.624 3.293 -6.578 1.00 12.20 C ATOM 11 CZ PHE A 1 -1.130 2.160 -7.184 1.00 35.35 C ATOM 0 H1 PHE A 1 2.479 4.615 -4.260 1.00 42.15 H new ATOM 0 H2 PHE A 1 3.299 4.316 -2.804 1.00 42.15 H new ATOM 0 H3 PHE A 1 4.048 3.965 -4.287 1.00 42.15 H new ATOM 0 HA PHE A 1 1.550 2.702 -3.408 1.00 63.20 H new ATOM 0 HB2 PHE A 1 3.379 2.511 -5.732 1.00 52.31 H new ATOM 0 HB3 PHE A 1 2.938 0.961 -5.043 1.00 52.31 H new ATOM 0 HD1 PHE A 1 1.337 -0.002 -6.420 1.00 63.13 H new ATOM 0 HD2 PHE A 1 0.981 4.130 -5.447 1.00 75.43 H new ATOM 0 HE1 PHE A 1 -0.818 0.087 -7.596 1.00 22.52 H new ATOM 0 HE2 PHE A 1 -1.176 4.220 -6.620 1.00 12.20 H new ATOM 0 HZ PHE A 1 -2.076 2.201 -7.703 1.00 35.35 H new ATOM 21 N LEU A 2 4.666 1.929 -2.708 1.00 44.40 N ATOM 22 CA LEU A 2 5.513 1.154 -1.808 1.00 1.32 C ATOM 23 C LEU A 2 5.714 1.886 -0.484 1.00 71.34 C ATOM 24 O LEU A 2 5.517 3.097 -0.380 1.00 71.40 O ATOM 25 CB LEU A 2 6.868 0.878 -2.462 1.00 1.23 C ATOM 26 CG LEU A 2 6.991 -0.445 -3.219 1.00 0.34 C ATOM 27 CD1 LEU A 2 6.641 -0.255 -4.686 1.00 54.52 C ATOM 28 CD2 LEU A 2 8.395 -1.014 -3.073 1.00 33.10 C ATOM 0 H LEU A 2 5.170 2.601 -3.287 1.00 44.40 H new ATOM 0 HA LEU A 2 5.014 0.206 -1.606 1.00 1.32 H new ATOM 0 HB2 LEU A 2 7.087 1.691 -3.154 1.00 1.23 H new ATOM 0 HB3 LEU A 2 7.635 0.903 -1.687 1.00 1.23 H new ATOM 0 HG LEU A 2 6.286 -1.155 -2.788 1.00 0.34 H new ATOM 0 HD11 LEU A 2 6.734 -1.207 -5.209 1.00 54.52 H new ATOM 0 HD12 LEU A 2 5.617 0.107 -4.772 1.00 54.52 H new ATOM 0 HD13 LEU A 2 7.321 0.471 -5.131 1.00 54.52 H new ATOM 0 HD21 LEU A 2 8.465 -1.955 -3.618 1.00 33.10 H new ATOM 0 HD22 LEU A 2 9.118 -0.306 -3.478 1.00 33.10 H new ATOM 0 HD23 LEU A 2 8.609 -1.188 -2.019 1.00 33.10 H new ATOM 40 N PRO A 3 6.118 1.135 0.551 1.00 15.35 N ATOM 41 CA PRO A 3 6.357 1.692 1.886 1.00 32.24 C ATOM 42 C PRO A 3 7.590 2.588 1.928 1.00 21.44 C ATOM 43 O PRO A 3 8.705 2.139 1.662 1.00 5.34 O ATOM 44 CB PRO A 3 6.568 0.450 2.756 1.00 62.22 C ATOM 45 CG PRO A 3 7.051 -0.596 1.811 1.00 35.31 C ATOM 46 CD PRO A 3 6.372 -0.314 0.499 1.00 31.12 C ATOM 0 HA PRO A 3 5.534 2.326 2.217 1.00 32.24 H new ATOM 0 HB2 PRO A 3 7.297 0.638 3.545 1.00 62.22 H new ATOM 0 HB3 PRO A 3 5.642 0.146 3.244 1.00 62.22 H new ATOM 0 HG2 PRO A 3 8.135 -0.556 1.706 1.00 35.31 H new ATOM 0 HG3 PRO A 3 6.802 -1.594 2.173 1.00 35.31 H new ATOM 0 HD2 PRO A 3 7.006 -0.581 -0.347 1.00 31.12 H new ATOM 0 HD3 PRO A 3 5.447 -0.881 0.395 1.00 31.12 H new ATOM 54 N LYS A 4 7.383 3.856 2.265 1.00 51.33 N ATOM 55 CA LYS A 4 8.478 4.816 2.344 1.00 73.02 C ATOM 56 C LYS A 4 8.615 5.369 3.759 1.00 41.44 C ATOM 57 O LYS A 4 8.976 6.532 3.949 1.00 21.53 O ATOM 58 CB LYS A 4 8.250 5.963 1.356 1.00 24.41 C ATOM 59 CG LYS A 4 6.791 6.168 0.988 1.00 62.12 C ATOM 60 CD LYS A 4 6.518 7.603 0.570 1.00 62.04 C ATOM 61 CE LYS A 4 7.327 7.989 -0.660 1.00 34.43 C ATOM 62 NZ LYS A 4 6.704 9.121 -1.400 1.00 5.22 N ATOM 0 H LYS A 4 6.466 4.243 2.488 1.00 51.33 H new ATOM 0 HA LYS A 4 9.402 4.299 2.084 1.00 73.02 H new ATOM 0 HB2 LYS A 4 8.640 6.885 1.787 1.00 24.41 H new ATOM 0 HB3 LYS A 4 8.821 5.768 0.448 1.00 24.41 H new ATOM 0 HG2 LYS A 4 6.522 5.494 0.175 1.00 62.12 H new ATOM 0 HG3 LYS A 4 6.160 5.910 1.839 1.00 62.12 H new ATOM 0 HD2 LYS A 4 5.455 7.726 0.361 1.00 62.04 H new ATOM 0 HD3 LYS A 4 6.761 8.275 1.393 1.00 62.04 H new ATOM 0 HE2 LYS A 4 8.338 8.265 -0.358 1.00 34.43 H new ATOM 0 HE3 LYS A 4 7.416 7.127 -1.322 1.00 34.43 H new ATOM 0 HZ1 LYS A 4 7.285 9.354 -2.231 1.00 5.22 H new ATOM 0 HZ2 LYS A 4 5.749 8.849 -1.710 1.00 5.22 H new ATOM 0 HZ3 LYS A 4 6.643 9.951 -0.777 1.00 5.22 H new ATOM 76 N LEU A 5 8.327 4.531 4.747 1.00 34.45 N ATOM 77 CA LEU A 5 8.420 4.936 6.146 1.00 74.41 C ATOM 78 C LEU A 5 9.681 5.757 6.392 1.00 22.12 C ATOM 79 O LEU A 5 9.667 6.722 7.157 1.00 70.23 O ATOM 80 CB LEU A 5 8.413 3.706 7.055 1.00 35.51 C ATOM 81 CG LEU A 5 7.431 3.743 8.227 1.00 4.04 C ATOM 82 CD1 LEU A 5 7.208 2.345 8.782 1.00 64.53 C ATOM 83 CD2 LEU A 5 7.938 4.676 9.317 1.00 2.23 C ATOM 0 H LEU A 5 8.027 3.566 4.606 1.00 34.45 H new ATOM 0 HA LEU A 5 7.554 5.556 6.378 1.00 74.41 H new ATOM 0 HB2 LEU A 5 8.188 2.830 6.446 1.00 35.51 H new ATOM 0 HB3 LEU A 5 9.418 3.568 7.453 1.00 35.51 H new ATOM 0 HG LEU A 5 6.476 4.124 7.864 1.00 4.04 H new ATOM 0 HD11 LEU A 5 6.507 2.392 9.615 1.00 64.53 H new ATOM 0 HD12 LEU A 5 6.801 1.704 8.000 1.00 64.53 H new ATOM 0 HD13 LEU A 5 8.157 1.936 9.129 1.00 64.53 H new ATOM 0 HD21 LEU A 5 7.227 4.690 10.143 1.00 2.23 H new ATOM 0 HD22 LEU A 5 8.905 4.324 9.676 1.00 2.23 H new ATOM 0 HD23 LEU A 5 8.045 5.683 8.913 1.00 2.23 H new ATOM 95 N PHE A 6 10.771 5.369 5.738 1.00 72.31 N ATOM 96 CA PHE A 6 12.041 6.070 5.885 1.00 61.33 C ATOM 97 C PHE A 6 12.555 6.553 4.532 1.00 52.52 C ATOM 98 O PHE A 6 13.537 7.291 4.457 1.00 62.35 O ATOM 99 CB PHE A 6 13.079 5.156 6.540 1.00 0.42 C ATOM 100 CG PHE A 6 14.001 5.876 7.482 1.00 3.30 C ATOM 101 CD1 PHE A 6 15.320 6.117 7.132 1.00 23.35 C ATOM 102 CD2 PHE A 6 13.549 6.312 8.717 1.00 4.12 C ATOM 103 CE1 PHE A 6 16.172 6.779 7.997 1.00 53.23 C ATOM 104 CE2 PHE A 6 14.396 6.975 9.585 1.00 11.43 C ATOM 105 CZ PHE A 6 15.709 7.208 9.225 1.00 11.22 C ATOM 0 H PHE A 6 10.800 4.573 5.101 1.00 72.31 H new ATOM 0 HA PHE A 6 11.877 6.938 6.523 1.00 61.33 H new ATOM 0 HB2 PHE A 6 12.563 4.364 7.083 1.00 0.42 H new ATOM 0 HB3 PHE A 6 13.671 4.675 5.761 1.00 0.42 H new ATOM 0 HD1 PHE A 6 15.687 5.784 6.172 1.00 23.35 H new ATOM 0 HD2 PHE A 6 12.524 6.132 9.005 1.00 4.12 H new ATOM 0 HE1 PHE A 6 17.198 6.960 7.712 1.00 53.23 H new ATOM 0 HE2 PHE A 6 14.031 7.311 10.544 1.00 11.43 H new ATOM 0 HZ PHE A 6 16.372 7.725 9.903 1.00 11.22 H new ATOM 115 N ALA A 7 11.883 6.132 3.465 1.00 10.14 N ATOM 116 CA ALA A 7 12.270 6.523 2.115 1.00 33.34 C ATOM 117 C ALA A 7 11.935 7.987 1.850 1.00 21.34 C ATOM 118 O ALA A 7 12.605 8.655 1.062 1.00 32.23 O ATOM 119 CB ALA A 7 11.586 5.629 1.091 1.00 11.31 C ATOM 0 H ALA A 7 11.068 5.520 3.510 1.00 10.14 H new ATOM 0 HA ALA A 7 13.349 6.403 2.023 1.00 33.34 H new ATOM 0 HB1 ALA A 7 11.884 5.932 0.087 1.00 11.31 H new ATOM 0 HB2 ALA A 7 11.879 4.593 1.259 1.00 11.31 H new ATOM 0 HB3 ALA A 7 10.505 5.721 1.192 1.00 11.31 H new ATOM 125 N LYS A 8 10.894 8.480 2.513 1.00 45.21 N ATOM 126 CA LYS A 8 10.470 9.866 2.350 1.00 23.41 C ATOM 127 C LYS A 8 11.205 10.778 3.327 1.00 41.00 C ATOM 128 O LYS A 8 11.516 11.925 3.005 1.00 15.42 O ATOM 129 CB LYS A 8 8.959 9.986 2.561 1.00 4.22 C ATOM 130 CG LYS A 8 8.479 9.389 3.873 1.00 51.43 C ATOM 131 CD LYS A 8 7.588 10.358 4.633 1.00 64.21 C ATOM 132 CE LYS A 8 8.342 11.621 5.020 1.00 12.11 C ATOM 133 NZ LYS A 8 7.956 12.780 4.169 1.00 53.24 N ATOM 0 H LYS A 8 10.328 7.940 3.168 1.00 45.21 H new ATOM 0 HA LYS A 8 10.715 10.178 1.335 1.00 23.41 H new ATOM 0 HB2 LYS A 8 8.678 11.039 2.526 1.00 4.22 H new ATOM 0 HB3 LYS A 8 8.445 9.491 1.737 1.00 4.22 H new ATOM 0 HG2 LYS A 8 7.931 8.468 3.676 1.00 51.43 H new ATOM 0 HG3 LYS A 8 9.338 9.123 4.489 1.00 51.43 H new ATOM 0 HD2 LYS A 8 6.727 10.621 4.019 1.00 64.21 H new ATOM 0 HD3 LYS A 8 7.203 9.873 5.530 1.00 64.21 H new ATOM 0 HE2 LYS A 8 8.144 11.856 6.066 1.00 12.11 H new ATOM 0 HE3 LYS A 8 9.414 11.446 4.930 1.00 12.11 H new ATOM 0 HZ1 LYS A 8 8.811 13.221 3.774 1.00 53.24 H new ATOM 0 HZ2 LYS A 8 7.345 12.453 3.393 1.00 53.24 H new ATOM 0 HZ3 LYS A 8 7.442 13.477 4.744 1.00 53.24 H new ATOM 147 N ILE A 9 11.481 10.261 4.519 1.00 21.43 N ATOM 148 CA ILE A 9 12.182 11.029 5.541 1.00 32.50 C ATOM 149 C ILE A 9 13.648 11.226 5.172 1.00 61.44 C ATOM 150 O ILE A 9 14.278 12.201 5.582 1.00 23.35 O ATOM 151 CB ILE A 9 12.099 10.342 6.917 1.00 14.02 C ATOM 152 CG1 ILE A 9 13.151 9.236 7.024 1.00 12.43 C ATOM 153 CG2 ILE A 9 10.704 9.777 7.144 1.00 41.51 C ATOM 154 CD1 ILE A 9 14.460 9.704 7.619 1.00 5.21 C ATOM 0 H ILE A 9 11.230 9.314 4.801 1.00 21.43 H new ATOM 0 HA ILE A 9 11.690 12.000 5.598 1.00 32.50 H new ATOM 0 HB ILE A 9 12.300 11.084 7.690 1.00 14.02 H new ATOM 0 HG12 ILE A 9 12.753 8.425 7.634 1.00 12.43 H new ATOM 0 HG13 ILE A 9 13.338 8.826 6.031 1.00 12.43 H new ATOM 0 HG21 ILE A 9 10.661 9.295 8.121 1.00 41.51 H new ATOM 0 HG22 ILE A 9 9.974 10.585 7.106 1.00 41.51 H new ATOM 0 HG23 ILE A 9 10.477 9.046 6.368 1.00 41.51 H new ATOM 0 HD11 ILE A 9 15.158 8.868 7.665 1.00 5.21 H new ATOM 0 HD12 ILE A 9 14.880 10.495 6.997 1.00 5.21 H new ATOM 0 HD13 ILE A 9 14.286 10.087 8.625 1.00 5.21 H new ATOM 166 N THR A 10 14.187 10.294 4.391 1.00 34.22 N ATOM 167 CA THR A 10 15.579 10.365 3.965 1.00 35.30 C ATOM 168 C THR A 10 15.729 11.235 2.722 1.00 24.43 C ATOM 169 O THR A 10 15.141 10.952 1.678 1.00 24.43 O ATOM 170 CB THR A 10 16.148 8.964 3.670 1.00 54.14 C ATOM 171 OG1 THR A 10 15.256 8.244 2.811 1.00 41.21 O ATOM 172 CG2 THR A 10 16.360 8.183 4.958 1.00 51.51 C ATOM 0 H THR A 10 13.680 9.481 4.041 1.00 34.22 H new ATOM 0 HA THR A 10 16.140 10.811 4.787 1.00 35.30 H new ATOM 0 HB THR A 10 17.111 9.085 3.175 1.00 54.14 H new ATOM 0 HG1 THR A 10 14.634 7.715 3.354 1.00 41.21 H new ATOM 0 HG21 THR A 10 16.762 7.197 4.724 1.00 51.51 H new ATOM 0 HG22 THR A 10 17.062 8.719 5.597 1.00 51.51 H new ATOM 0 HG23 THR A 10 15.408 8.072 5.477 1.00 51.51 H new ATOM 180 N LYS A 11 16.522 12.295 2.841 1.00 73.45 N ATOM 181 CA LYS A 11 16.752 13.206 1.726 1.00 4.11 C ATOM 182 C LYS A 11 18.236 13.278 1.381 1.00 44.44 C ATOM 183 O LYS A 11 18.674 14.176 0.661 1.00 50.42 O ATOM 184 CB LYS A 11 16.228 14.603 2.066 1.00 4.12 C ATOM 185 CG LYS A 11 16.426 14.989 3.522 1.00 41.22 C ATOM 186 CD LYS A 11 17.887 15.274 3.830 1.00 75.11 C ATOM 187 CE LYS A 11 18.383 16.504 3.086 1.00 5.13 C ATOM 188 NZ LYS A 11 19.622 16.220 2.310 1.00 5.44 N ATOM 0 H LYS A 11 17.016 12.544 3.698 1.00 73.45 H new ATOM 0 HA LYS A 11 16.213 12.824 0.859 1.00 4.11 H new ATOM 0 HB2 LYS A 11 16.731 15.334 1.433 1.00 4.12 H new ATOM 0 HB3 LYS A 11 15.166 14.652 1.827 1.00 4.12 H new ATOM 0 HG2 LYS A 11 15.826 15.870 3.750 1.00 41.22 H new ATOM 0 HG3 LYS A 11 16.068 14.185 4.165 1.00 41.22 H new ATOM 0 HD2 LYS A 11 18.012 15.421 4.903 1.00 75.11 H new ATOM 0 HD3 LYS A 11 18.493 14.411 3.554 1.00 75.11 H new ATOM 0 HE2 LYS A 11 17.604 16.858 2.410 1.00 5.13 H new ATOM 0 HE3 LYS A 11 18.576 17.306 3.798 1.00 5.13 H new ATOM 0 HZ1 LYS A 11 20.004 17.109 1.928 1.00 5.44 H new ATOM 0 HZ2 LYS A 11 20.328 15.779 2.933 1.00 5.44 H new ATOM 0 HZ3 LYS A 11 19.400 15.574 1.526 1.00 5.44 H new ATOM 202 N LYS A 12 19.006 12.327 1.897 1.00 64.41 N ATOM 203 CA LYS A 12 20.441 12.280 1.641 1.00 22.03 C ATOM 204 C LYS A 12 20.827 10.981 0.940 1.00 10.50 C ATOM 205 O LYS A 12 21.055 10.962 -0.269 1.00 3.24 O ATOM 206 CB LYS A 12 21.218 12.414 2.953 1.00 43.12 C ATOM 207 CG LYS A 12 20.425 11.988 4.176 1.00 23.10 C ATOM 208 CD LYS A 12 21.340 11.578 5.318 1.00 14.14 C ATOM 209 CE LYS A 12 20.761 11.978 6.667 1.00 53.33 C ATOM 210 NZ LYS A 12 21.773 12.651 7.527 1.00 30.34 N ATOM 0 H LYS A 12 18.660 11.577 2.496 1.00 64.41 H new ATOM 0 HA LYS A 12 20.696 13.114 0.987 1.00 22.03 H new ATOM 0 HB2 LYS A 12 22.125 11.813 2.891 1.00 43.12 H new ATOM 0 HB3 LYS A 12 21.530 13.451 3.076 1.00 43.12 H new ATOM 0 HG2 LYS A 12 19.784 12.808 4.499 1.00 23.10 H new ATOM 0 HG3 LYS A 12 19.771 11.156 3.915 1.00 23.10 H new ATOM 0 HD2 LYS A 12 21.495 10.499 5.293 1.00 14.14 H new ATOM 0 HD3 LYS A 12 22.317 12.043 5.188 1.00 14.14 H new ATOM 0 HE2 LYS A 12 19.913 12.645 6.515 1.00 53.33 H new ATOM 0 HE3 LYS A 12 20.382 11.092 7.177 1.00 53.33 H new ATOM 0 HZ1 LYS A 12 21.340 12.908 8.437 1.00 30.34 H new ATOM 0 HZ2 LYS A 12 22.571 12.006 7.694 1.00 30.34 H new ATOM 0 HZ3 LYS A 12 22.116 13.510 7.052 1.00 30.34 H new ATOM 224 N ASN A 13 20.896 9.898 1.707 1.00 42.11 N ATOM 225 CA ASN A 13 21.253 8.595 1.158 1.00 24.12 C ATOM 226 C ASN A 13 20.410 8.273 -0.072 1.00 30.34 C ATOM 227 O ASN A 13 20.857 7.567 -0.976 1.00 13.34 O ATOM 228 CB ASN A 13 21.070 7.505 2.216 1.00 14.12 C ATOM 229 CG ASN A 13 22.386 6.880 2.637 1.00 74.44 C ATOM 230 OD1 ASN A 13 23.217 6.533 1.797 1.00 2.45 O ATOM 231 ND2 ASN A 13 22.580 6.732 3.942 1.00 70.20 N ATOM 0 H ASN A 13 20.710 9.897 2.710 1.00 42.11 H new ATOM 0 HA ASN A 13 22.301 8.629 0.859 1.00 24.12 H new ATOM 0 HB2 ASN A 13 20.577 7.930 3.090 1.00 14.12 H new ATOM 0 HB3 ASN A 13 20.412 6.730 1.824 1.00 14.12 H new ATOM 0 HD21 ASN A 13 23.446 6.316 4.285 1.00 70.20 H new ATOM 0 HD22 ASN A 13 21.863 7.034 4.602 1.00 70.20 H new ATOM 238 N MET A 14 19.188 8.795 -0.098 1.00 3.40 N ATOM 239 CA MET A 14 18.283 8.565 -1.218 1.00 31.13 C ATOM 240 C MET A 14 18.880 9.094 -2.518 1.00 2.23 C ATOM 241 O MET A 14 18.977 8.369 -3.507 1.00 40.44 O ATOM 242 CB MET A 14 16.932 9.232 -0.955 1.00 12.44 C ATOM 243 CG MET A 14 15.847 8.815 -1.934 1.00 51.52 C ATOM 244 SD MET A 14 14.569 7.802 -1.165 1.00 50.14 S ATOM 245 CE MET A 14 14.820 6.242 -2.010 1.00 1.53 C ATOM 0 H MET A 14 18.802 9.380 0.643 1.00 3.40 H new ATOM 0 HA MET A 14 18.136 7.490 -1.318 1.00 31.13 H new ATOM 0 HB2 MET A 14 16.608 8.991 0.058 1.00 12.44 H new ATOM 0 HB3 MET A 14 17.055 10.314 -1.001 1.00 12.44 H new ATOM 0 HG2 MET A 14 15.389 9.706 -2.364 1.00 51.52 H new ATOM 0 HG3 MET A 14 16.299 8.260 -2.756 1.00 51.52 H new ATOM 0 HE1 MET A 14 14.102 5.509 -1.642 1.00 1.53 H new ATOM 0 HE2 MET A 14 14.679 6.382 -3.082 1.00 1.53 H new ATOM 0 HE3 MET A 14 15.832 5.884 -1.821 1.00 1.53 H new ATOM 255 N ALA A 15 19.279 10.362 -2.507 1.00 53.05 N ATOM 256 CA ALA A 15 19.868 10.987 -3.685 1.00 51.11 C ATOM 257 C ALA A 15 21.305 10.520 -3.894 1.00 15.44 C ATOM 258 O ALA A 15 21.973 10.939 -4.840 1.00 33.52 O ATOM 259 CB ALA A 15 19.816 12.503 -3.560 1.00 21.42 C ATOM 0 H ALA A 15 19.205 10.976 -1.696 1.00 53.05 H new ATOM 0 HA ALA A 15 19.286 10.685 -4.556 1.00 51.11 H new ATOM 0 HB1 ALA A 15 20.259 12.957 -4.447 1.00 21.42 H new ATOM 0 HB2 ALA A 15 18.779 12.825 -3.468 1.00 21.42 H new ATOM 0 HB3 ALA A 15 20.373 12.815 -2.676 1.00 21.42 H new ATOM 265 N HIS A 16 21.775 9.652 -3.004 1.00 32.11 N ATOM 266 CA HIS A 16 23.133 9.128 -3.091 1.00 4.31 C ATOM 267 C HIS A 16 23.131 7.695 -3.614 1.00 11.01 C ATOM 268 O HIS A 16 24.158 7.187 -4.065 1.00 10.12 O ATOM 269 CB HIS A 16 23.812 9.183 -1.722 1.00 22.20 C ATOM 270 CG HIS A 16 24.963 10.140 -1.662 1.00 34.15 C ATOM 271 ND1 HIS A 16 24.818 11.470 -1.328 1.00 23.03 N ATOM 272 CD2 HIS A 16 26.283 9.953 -1.893 1.00 61.20 C ATOM 273 CE1 HIS A 16 26.000 12.060 -1.358 1.00 71.02 C ATOM 274 NE2 HIS A 16 26.906 11.161 -1.698 1.00 71.01 N ATOM 0 H HIS A 16 21.236 9.297 -2.215 1.00 32.11 H new ATOM 0 HA HIS A 16 23.691 9.750 -3.791 1.00 4.31 H new ATOM 0 HB2 HIS A 16 23.075 9.467 -0.971 1.00 22.20 H new ATOM 0 HB3 HIS A 16 24.165 8.186 -1.461 1.00 22.20 H new ATOM 0 HD2 HIS A 16 26.758 9.026 -2.178 1.00 61.20 H new ATOM 0 HE1 HIS A 16 26.193 13.100 -1.141 1.00 71.02 H new ATOM 0 HE2 HIS A 16 27.906 11.336 -1.799 1.00 71.01 H new ATOM 282 N ILE A 17 21.972 7.049 -3.550 1.00 14.04 N ATOM 283 CA ILE A 17 21.836 5.675 -4.017 1.00 24.00 C ATOM 284 C ILE A 17 22.356 5.526 -5.443 1.00 33.20 C ATOM 285 O ILE A 17 23.000 4.532 -5.779 1.00 4.22 O ATOM 286 CB ILE A 17 20.371 5.204 -3.964 1.00 50.13 C ATOM 287 CG1 ILE A 17 19.534 5.955 -5.002 1.00 34.04 C ATOM 288 CG2 ILE A 17 19.800 5.405 -2.569 1.00 31.14 C ATOM 289 CD1 ILE A 17 18.046 5.894 -4.736 1.00 13.12 C ATOM 0 H ILE A 17 21.113 7.455 -3.179 1.00 14.04 H new ATOM 0 HA ILE A 17 22.432 5.054 -3.348 1.00 24.00 H new ATOM 0 HB ILE A 17 20.338 4.140 -4.198 1.00 50.13 H new ATOM 0 HG12 ILE A 17 19.849 6.998 -5.025 1.00 34.04 H new ATOM 0 HG13 ILE A 17 19.736 5.540 -5.989 1.00 34.04 H new ATOM 0 HG21 ILE A 17 18.764 5.067 -2.548 1.00 31.14 H new ATOM 0 HG22 ILE A 17 20.384 4.830 -1.850 1.00 31.14 H new ATOM 0 HG23 ILE A 17 19.842 6.462 -2.307 1.00 31.14 H new ATOM 0 HD11 ILE A 17 17.515 6.447 -5.511 1.00 13.12 H new ATOM 0 HD12 ILE A 17 17.718 4.855 -4.742 1.00 13.12 H new ATOM 0 HD13 ILE A 17 17.832 6.336 -3.763 1.00 13.12 H new ATOM 301 N ARG A 18 22.072 6.520 -6.277 1.00 53.44 N ATOM 302 CA ARG A 18 22.511 6.500 -7.668 1.00 14.35 C ATOM 303 C ARG A 18 23.956 6.975 -7.788 1.00 53.03 C ATOM 304 O ARG A 18 24.214 8.157 -8.014 1.00 41.33 O ATOM 305 CB ARG A 18 21.600 7.381 -8.525 1.00 11.21 C ATOM 306 CG ARG A 18 21.890 7.290 -10.014 1.00 23.20 C ATOM 307 CD ARG A 18 21.936 8.667 -10.658 1.00 65.51 C ATOM 308 NE ARG A 18 20.611 9.124 -11.066 1.00 41.54 N ATOM 309 CZ ARG A 18 19.976 8.672 -12.142 1.00 21.33 C ATOM 310 NH1 ARG A 18 20.542 7.753 -12.912 1.00 43.33 N ATOM 311 NH2 ARG A 18 18.772 9.137 -12.448 1.00 11.43 N ATOM 0 H ARG A 18 21.540 7.350 -6.015 1.00 53.44 H new ATOM 0 HA ARG A 18 22.453 5.472 -8.027 1.00 14.35 H new ATOM 0 HB2 ARG A 18 20.563 7.097 -8.348 1.00 11.21 H new ATOM 0 HB3 ARG A 18 21.706 8.418 -8.205 1.00 11.21 H new ATOM 0 HG2 ARG A 18 22.842 6.782 -10.170 1.00 23.20 H new ATOM 0 HG3 ARG A 18 21.123 6.686 -10.499 1.00 23.20 H new ATOM 0 HD2 ARG A 18 22.366 9.381 -9.956 1.00 65.51 H new ATOM 0 HD3 ARG A 18 22.593 8.639 -11.527 1.00 65.51 H new ATOM 0 HE ARG A 18 20.147 9.829 -10.493 1.00 41.54 H new ATOM 0 HH11 ARG A 18 21.467 7.391 -12.679 1.00 43.33 H new ATOM 0 HH12 ARG A 18 20.053 7.407 -13.738 1.00 43.33 H new ATOM 0 HH21 ARG A 18 18.332 9.843 -11.857 1.00 11.43 H new ATOM 0 HH22 ARG A 18 18.286 8.789 -13.274 1.00 11.43 H new TER 325 ARG A 18