USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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+ -172:sc= -0.654 (180deg=-0.719) USER MOD Single : A 1 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.0468) USER MOD Single : A 2 ASN : amide:sc= -0.528 X(o=-0.53,f=-0.047) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.339 -19.804 -2.330 1.00 0.00 N ATOM 2 CA LYS A 1 -1.075 -19.767 -1.999 1.00 0.00 C ATOM 3 C LYS A 1 -1.269 -18.990 -0.696 1.00 0.00 C ATOM 4 O LYS A 1 -2.304 -18.354 -0.496 1.00 0.00 O ATOM 5 CB LYS A 1 -1.656 -21.181 -1.964 1.00 0.00 C ATOM 6 CG LYS A 1 -1.082 -21.981 -0.792 1.00 0.00 C ATOM 7 CD LYS A 1 -1.435 -23.464 -0.915 1.00 0.00 C ATOM 8 CE LYS A 1 -2.586 -23.834 0.023 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.887 -23.485 -0.590 1.00 0.00 N ATOM 0 H1 LYS A 1 0.463 -20.211 -3.279 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.725 -18.838 -2.314 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.843 -20.389 -1.634 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.633 -19.239 -2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.741 -21.130 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.435 -21.692 -2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.001 -21.863 -0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.472 -21.588 0.147 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.713 -23.691 -1.944 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.560 -24.070 -0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.555 -24.901 0.242 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.472 -23.310 0.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.399 -22.828 0.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.726 -23.033 -1.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.452 -24.348 -0.722 1.00 0.00 H new ATOM 19 N ASN A 2 -0.259 -19.067 0.158 1.00 0.00 N ATOM 20 CA ASN A 2 -0.306 -18.379 1.437 1.00 0.00 C ATOM 21 C ASN A 2 0.742 -17.264 1.450 1.00 0.00 C ATOM 22 O ASN A 2 1.136 -16.789 2.515 1.00 0.00 O ATOM 23 CB ASN A 2 0.007 -19.336 2.589 1.00 0.00 C ATOM 24 CG ASN A 2 1.468 -19.790 2.542 1.00 0.00 C ATOM 25 OD1 ASN A 2 2.321 -19.299 3.264 1.00 0.00 O ATOM 26 ND2 ASN A 2 1.708 -20.751 1.656 1.00 0.00 N ATOM 0 H ASN A 2 0.597 -19.595 -0.011 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.310 -17.976 1.566 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.194 -18.844 3.541 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.650 -20.204 2.534 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.652 -21.122 1.549 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.948 -21.118 1.083 1.00 0.00 H new ATOM 32 N THR A 3 1.164 -16.878 0.255 1.00 0.00 N ATOM 33 CA THR A 3 2.159 -15.828 0.115 1.00 0.00 C ATOM 34 C THR A 3 1.683 -14.773 -0.885 1.00 0.00 C ATOM 35 O THR A 3 2.182 -14.706 -2.006 1.00 0.00 O ATOM 36 CB THR A 3 3.485 -16.483 -0.277 1.00 0.00 C ATOM 37 OG1 THR A 3 3.979 -17.024 0.945 1.00 0.00 O ATOM 38 CG2 THR A 3 4.545 -15.457 -0.687 1.00 0.00 C ATOM 0 H THR A 3 0.835 -17.274 -0.626 1.00 0.00 H new ATOM 0 HA THR A 3 2.308 -15.296 1.055 1.00 0.00 H new ATOM 0 HB THR A 3 3.318 -17.180 -1.098 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.837 -17.469 0.782 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.467 -15.973 -0.956 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.186 -14.886 -1.543 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.738 -14.780 0.146 1.00 0.00 H new ATOM 46 N ALA A 4 0.723 -13.973 -0.441 1.00 0.00 N ATOM 47 CA ALA A 4 0.175 -12.925 -1.284 1.00 0.00 C ATOM 48 C ALA A 4 0.578 -11.561 -0.719 1.00 0.00 C ATOM 49 O ALA A 4 0.774 -10.607 -1.472 1.00 0.00 O ATOM 50 CB ALA A 4 -1.344 -13.089 -1.380 1.00 0.00 C ATOM 0 H ALA A 4 0.312 -14.030 0.491 1.00 0.00 H new ATOM 0 HA ALA A 4 0.576 -12.996 -2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.756 -12.303 -2.013 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.578 -14.062 -1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.781 -13.019 -0.384 1.00 0.00 H new ATOM 56 N GLY A 5 0.691 -11.511 0.599 1.00 0.00 N ATOM 57 CA GLY A 5 1.067 -10.280 1.273 1.00 0.00 C ATOM 58 C GLY A 5 2.515 -9.902 0.955 1.00 0.00 C ATOM 59 O GLY A 5 2.894 -8.736 1.057 1.00 0.00 O ATOM 0 H GLY A 5 0.529 -12.304 1.220 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.401 -9.474 0.965 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.946 -10.399 2.350 1.00 0.00 H new ATOM 63 N GLU A 6 3.286 -10.910 0.575 1.00 0.00 N ATOM 64 CA GLU A 6 4.684 -10.699 0.241 1.00 0.00 C ATOM 65 C GLU A 6 4.812 -9.677 -0.890 1.00 0.00 C ATOM 66 O GLU A 6 5.889 -9.129 -1.120 1.00 0.00 O ATOM 67 CB GLU A 6 5.366 -12.017 -0.132 1.00 0.00 C ATOM 68 CG GLU A 6 6.699 -12.173 0.601 1.00 0.00 C ATOM 69 CD GLU A 6 7.603 -10.961 0.357 1.00 0.00 C ATOM 70 OE1 GLU A 6 7.863 -10.606 -0.802 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.038 -10.383 1.425 1.00 0.00 O ATOM 0 H GLU A 6 2.969 -11.876 0.491 1.00 0.00 H new ATOM 0 HA GLU A 6 5.190 -10.303 1.122 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.711 -12.852 0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.533 -12.052 -1.209 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.519 -12.288 1.670 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.201 -13.080 0.263 1.00 0.00 H new ATOM 77 N MET A 7 3.696 -9.451 -1.568 1.00 0.00 N ATOM 78 CA MET A 7 3.668 -8.504 -2.670 1.00 0.00 C ATOM 79 C MET A 7 2.977 -7.203 -2.258 1.00 0.00 C ATOM 80 O MET A 7 3.614 -6.153 -2.185 1.00 0.00 O ATOM 81 CB MET A 7 2.927 -9.123 -3.856 1.00 0.00 C ATOM 82 CG MET A 7 3.804 -10.149 -4.576 1.00 0.00 C ATOM 83 SD MET A 7 2.788 -11.238 -5.560 1.00 0.00 S ATOM 84 CE MET A 7 3.714 -11.231 -7.087 1.00 0.00 C ATOM 0 H MET A 7 2.804 -9.908 -1.375 1.00 0.00 H new ATOM 0 HA MET A 7 4.695 -8.273 -2.952 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.012 -9.602 -3.508 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.631 -8.339 -4.553 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.527 -9.639 -5.213 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.373 -10.728 -3.848 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.215 -11.867 -7.818 1.00 0.00 H new ATOM 0 HE2 MET A 7 3.773 -10.213 -7.472 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.720 -11.609 -6.904 1.00 0.00 H new ATOM 92 N ALA A 8 1.682 -7.314 -2.000 1.00 0.00 N ATOM 93 CA ALA A 8 0.897 -6.159 -1.598 1.00 0.00 C ATOM 94 C ALA A 8 1.460 -5.596 -0.292 1.00 0.00 C ATOM 95 O ALA A 8 1.157 -4.463 0.080 1.00 0.00 O ATOM 96 CB ALA A 8 -0.575 -6.561 -1.473 1.00 0.00 C ATOM 0 H ALA A 8 1.157 -8.186 -2.062 1.00 0.00 H new ATOM 0 HA ALA A 8 0.958 -5.372 -2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.164 -5.695 -1.171 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.935 -6.928 -2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.675 -7.347 -0.724 1.00 0.00 H new ATOM 102 N GLY A 9 2.270 -6.411 0.367 1.00 0.00 N ATOM 103 CA GLY A 9 2.878 -6.007 1.624 1.00 0.00 C ATOM 104 C GLY A 9 3.809 -4.810 1.422 1.00 0.00 C ATOM 105 O GLY A 9 3.986 -3.998 2.328 1.00 0.00 O ATOM 0 H GLY A 9 2.520 -7.349 0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.100 -5.750 2.343 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.438 -6.841 2.046 1.00 0.00 H new ATOM 109 N ALA A 10 4.378 -4.738 0.228 1.00 0.00 N ATOM 110 CA ALA A 10 5.286 -3.653 -0.104 1.00 0.00 C ATOM 111 C ALA A 10 4.491 -2.496 -0.714 1.00 0.00 C ATOM 112 O ALA A 10 4.966 -1.363 -0.752 1.00 0.00 O ATOM 113 CB ALA A 10 6.377 -4.170 -1.043 1.00 0.00 C ATOM 0 H ALA A 10 4.228 -5.413 -0.522 1.00 0.00 H new ATOM 0 HA ALA A 10 5.779 -3.277 0.793 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.058 -3.356 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.931 -4.970 -0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.920 -4.553 -1.956 1.00 0.00 H new ATOM 119 N PHE A 11 3.293 -2.823 -1.177 1.00 0.00 N ATOM 120 CA PHE A 11 2.427 -1.827 -1.784 1.00 0.00 C ATOM 121 C PHE A 11 1.845 -0.889 -0.725 1.00 0.00 C ATOM 122 O PHE A 11 1.830 0.328 -0.909 1.00 0.00 O ATOM 123 CB PHE A 11 1.283 -2.582 -2.463 1.00 0.00 C ATOM 124 CG PHE A 11 0.006 -1.757 -2.631 1.00 0.00 C ATOM 125 CD1 PHE A 11 0.010 -0.652 -3.426 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.133 -2.127 -1.987 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.176 0.113 -3.582 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.318 -1.361 -2.143 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.315 -0.257 -2.937 1.00 0.00 C ATOM 0 H PHE A 11 2.902 -3.764 -1.144 1.00 0.00 H new ATOM 0 HA PHE A 11 2.994 -1.224 -2.494 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.616 -2.920 -3.444 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.053 -3.474 -1.880 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.914 -0.357 -3.938 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.136 -3.004 -1.357 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.174 0.989 -4.213 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.222 -1.655 -1.631 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.217 0.326 -3.055 1.00 0.00 H new ATOM 138 N VAL A 12 1.381 -1.489 0.361 1.00 0.00 N ATOM 139 CA VAL A 12 0.800 -0.722 1.450 1.00 0.00 C ATOM 140 C VAL A 12 1.625 0.547 1.671 1.00 0.00 C ATOM 141 O VAL A 12 1.070 1.628 1.862 1.00 0.00 O ATOM 142 CB VAL A 12 0.691 -1.592 2.703 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.653 -2.323 2.748 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.856 -2.581 2.787 1.00 0.00 C ATOM 0 H VAL A 12 1.395 -2.498 0.510 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.214 -0.410 1.200 1.00 0.00 H new ATOM 0 HB VAL A 12 0.745 -0.936 3.572 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.705 -2.935 3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.463 -1.594 2.757 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.749 -2.962 1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.754 -3.187 3.687 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.847 -3.229 1.910 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.797 -2.032 2.824 1.00 0.00 H new ATOM 154 N ALA A 13 2.939 0.373 1.640 1.00 0.00 N ATOM 155 CA ALA A 13 3.846 1.490 1.836 1.00 0.00 C ATOM 156 C ALA A 13 3.845 2.368 0.584 1.00 0.00 C ATOM 157 O ALA A 13 3.578 3.566 0.660 1.00 0.00 O ATOM 158 CB ALA A 13 5.241 0.961 2.177 1.00 0.00 C ATOM 0 H ALA A 13 3.396 -0.525 1.482 1.00 0.00 H new ATOM 0 HA ALA A 13 3.519 2.108 2.672 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.922 1.799 2.324 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.192 0.368 3.091 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.604 0.338 1.359 1.00 0.00 H new ATOM 164 N VAL A 14 4.147 1.737 -0.542 1.00 0.00 N ATOM 165 CA VAL A 14 4.185 2.446 -1.810 1.00 0.00 C ATOM 166 C VAL A 14 2.929 3.310 -1.943 1.00 0.00 C ATOM 167 O VAL A 14 2.929 4.301 -2.672 1.00 0.00 O ATOM 168 CB VAL A 14 4.351 1.452 -2.961 1.00 0.00 C ATOM 169 CG1 VAL A 14 4.161 2.141 -4.314 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.710 0.751 -2.888 1.00 0.00 C ATOM 0 H VAL A 14 4.368 0.743 -0.602 1.00 0.00 H new ATOM 0 HA VAL A 14 5.046 3.114 -1.849 1.00 0.00 H new ATOM 0 HB VAL A 14 3.576 0.692 -2.861 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.284 1.411 -5.114 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.161 2.571 -4.366 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.902 2.932 -4.427 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.803 0.050 -3.717 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.506 1.493 -2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.790 0.210 -1.945 1.00 0.00 H new ATOM 180 N PHE A 15 1.891 2.903 -1.230 1.00 0.00 N ATOM 181 CA PHE A 15 0.632 3.627 -1.259 1.00 0.00 C ATOM 182 C PHE A 15 0.627 4.762 -0.232 1.00 0.00 C ATOM 183 O PHE A 15 0.241 5.887 -0.547 1.00 0.00 O ATOM 184 CB PHE A 15 -0.470 2.627 -0.901 1.00 0.00 C ATOM 185 CG PHE A 15 -1.850 3.260 -0.721 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.428 3.936 -1.751 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.501 3.146 0.467 1.00 0.00 C ATOM 188 CE1 PHE A 15 -3.711 4.522 -1.585 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.784 3.733 0.634 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.361 4.408 -0.396 1.00 0.00 C ATOM 0 H PHE A 15 1.895 2.080 -0.628 1.00 0.00 H new ATOM 0 HA PHE A 15 0.479 4.065 -2.245 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.528 1.870 -1.684 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.195 2.113 0.020 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.911 4.027 -2.695 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.043 2.609 1.284 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.170 5.058 -2.403 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.301 3.643 1.578 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.336 4.854 -0.270 1.00 0.00 H new ATOM 199 N LEU A 16 1.061 4.427 0.974 1.00 0.00 N ATOM 200 CA LEU A 16 1.113 5.403 2.049 1.00 0.00 C ATOM 201 C LEU A 16 2.172 6.457 1.725 1.00 0.00 C ATOM 202 O LEU A 16 1.957 7.648 1.943 1.00 0.00 O ATOM 203 CB LEU A 16 1.327 4.707 3.394 1.00 0.00 C ATOM 204 CG LEU A 16 2.258 5.420 4.377 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.589 6.665 4.962 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.742 4.463 5.469 1.00 0.00 C ATOM 0 H LEU A 16 1.380 3.493 1.231 1.00 0.00 H new ATOM 0 HA LEU A 16 0.161 5.926 2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.356 4.578 3.872 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.725 3.710 3.206 1.00 0.00 H new ATOM 0 HG LEU A 16 3.139 5.755 3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.272 7.153 5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.337 7.355 4.157 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.680 6.376 5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.402 4.996 6.154 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.885 4.075 6.019 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.285 3.635 5.013 1.00 0.00 H new ATOM 217 N LEU A 17 3.296 5.980 1.209 1.00 0.00 N ATOM 218 CA LEU A 17 4.392 6.866 0.853 1.00 0.00 C ATOM 219 C LEU A 17 4.011 7.664 -0.396 1.00 0.00 C ATOM 220 O LEU A 17 4.561 8.736 -0.644 1.00 0.00 O ATOM 221 CB LEU A 17 5.693 6.076 0.705 1.00 0.00 C ATOM 222 CG LEU A 17 5.916 5.398 -0.649 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.404 6.405 -1.692 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.865 4.206 -0.516 1.00 0.00 C ATOM 0 H LEU A 17 3.471 4.991 1.029 1.00 0.00 H new ATOM 0 HA LEU A 17 4.574 7.587 1.650 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.528 6.751 0.893 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.721 5.311 1.481 1.00 0.00 H new ATOM 0 HG LEU A 17 4.959 5.010 -0.998 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.555 5.898 -2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.660 7.192 -1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.346 6.844 -1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.006 3.743 -1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.827 4.548 -0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.439 3.477 0.173 1.00 0.00 H new ATOM 235 N ALA A 18 3.071 7.110 -1.148 1.00 0.00 N ATOM 236 CA ALA A 18 2.609 7.758 -2.365 1.00 0.00 C ATOM 237 C ALA A 18 1.513 8.766 -2.017 1.00 0.00 C ATOM 238 O ALA A 18 1.192 9.642 -2.819 1.00 0.00 O ATOM 239 CB ALA A 18 2.133 6.697 -3.358 1.00 0.00 C ATOM 0 H ALA A 18 2.617 6.221 -0.939 1.00 0.00 H new ATOM 0 HA ALA A 18 3.422 8.308 -2.840 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.787 7.182 -4.271 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.957 6.025 -3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.315 6.127 -2.917 1.00 0.00 H new ATOM 245 N MET A 19 0.966 8.608 -0.820 1.00 0.00 N ATOM 246 CA MET A 19 -0.089 9.494 -0.356 1.00 0.00 C ATOM 247 C MET A 19 0.469 10.874 -0.006 1.00 0.00 C ATOM 248 O MET A 19 -0.221 11.882 -0.154 1.00 0.00 O ATOM 249 CB MET A 19 -0.760 8.886 0.877 1.00 0.00 C ATOM 250 CG MET A 19 -2.265 8.721 0.657 1.00 0.00 C ATOM 251 SD MET A 19 -3.125 10.190 1.194 1.00 0.00 S ATOM 252 CE MET A 19 -4.136 9.500 2.493 1.00 0.00 C ATOM 0 H MET A 19 1.233 7.880 -0.158 1.00 0.00 H new ATOM 0 HA MET A 19 -0.819 9.611 -1.157 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.313 7.917 1.098 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.583 9.524 1.743 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.469 8.536 -0.398 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.629 7.854 1.209 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.742 10.288 2.940 1.00 0.00 H new ATOM 0 HE2 MET A 19 -4.788 8.732 2.077 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.496 9.058 3.256 1.00 0.00 H new ATOM 260 N PHE A 20 1.712 10.876 0.452 1.00 0.00 N ATOM 261 CA PHE A 20 2.370 12.117 0.824 1.00 0.00 C ATOM 262 C PHE A 20 2.259 13.154 -0.295 1.00 0.00 C ATOM 263 O PHE A 20 1.827 14.282 -0.061 1.00 0.00 O ATOM 264 CB PHE A 20 3.847 11.789 1.054 1.00 0.00 C ATOM 265 CG PHE A 20 4.141 11.164 2.419 1.00 0.00 C ATOM 266 CD1 PHE A 20 3.881 9.846 2.634 1.00 0.00 C ATOM 267 CD2 PHE A 20 4.662 11.926 3.417 1.00 0.00 C ATOM 268 CE1 PHE A 20 4.154 9.266 3.901 1.00 0.00 C ATOM 269 CE2 PHE A 20 4.934 11.346 4.684 1.00 0.00 C ATOM 270 CZ PHE A 20 4.674 10.029 4.900 1.00 0.00 C ATOM 0 H PHE A 20 2.281 10.038 0.574 1.00 0.00 H new ATOM 0 HA PHE A 20 1.902 12.533 1.716 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.183 11.106 0.273 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.432 12.703 0.951 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.467 9.241 1.841 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.869 12.972 3.246 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.949 8.219 4.072 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.348 11.951 5.477 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.880 9.589 5.864 1.00 0.00 H new ATOM 279 N TYR A 21 2.655 12.736 -1.488 1.00 0.00 N ATOM 280 CA TYR A 21 2.605 13.615 -2.644 1.00 0.00 C ATOM 281 C TYR A 21 1.257 14.333 -2.728 1.00 0.00 C ATOM 282 O TYR A 21 1.208 15.549 -2.907 1.00 0.00 O ATOM 283 CB TYR A 21 2.765 12.711 -3.868 1.00 0.00 C ATOM 284 CG TYR A 21 4.084 11.934 -3.900 1.00 0.00 C ATOM 285 CD1 TYR A 21 4.168 10.694 -3.301 1.00 0.00 C ATOM 286 CD2 TYR A 21 5.187 12.475 -4.528 1.00 0.00 C ATOM 287 CE1 TYR A 21 5.409 9.963 -3.331 1.00 0.00 C ATOM 288 CE2 TYR A 21 6.428 11.743 -4.558 1.00 0.00 C ATOM 289 CZ TYR A 21 6.477 10.524 -3.958 1.00 0.00 C ATOM 290 OH TYR A 21 7.649 9.834 -3.986 1.00 0.00 O ATOM 0 H TYR A 21 3.012 11.800 -1.679 1.00 0.00 H new ATOM 0 HA TYR A 21 3.383 14.376 -2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.937 12.003 -3.894 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.692 13.320 -4.769 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.304 10.272 -2.810 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.120 13.446 -4.996 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.489 8.992 -2.866 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.300 12.154 -5.046 1.00 0.00 H new ATOM 0 HH TYR A 21 8.324 10.356 -4.468 1.00 0.00 H new ATOM 299 N GLU A 22 0.196 13.551 -2.596 1.00 0.00 N ATOM 300 CA GLU A 22 -1.149 14.096 -2.656 1.00 0.00 C ATOM 301 C GLU A 22 -1.594 14.562 -1.268 1.00 0.00 C ATOM 302 O GLU A 22 -2.780 14.799 -1.040 1.00 0.00 O ATOM 303 CB GLU A 22 -2.131 13.075 -3.233 1.00 0.00 C ATOM 304 CG GLU A 22 -2.197 13.179 -4.758 1.00 0.00 C ATOM 305 CD GLU A 22 -3.594 12.827 -5.272 1.00 0.00 C ATOM 306 OE1 GLU A 22 -4.435 13.722 -5.445 1.00 0.00 O ATOM 307 OE2 GLU A 22 -3.793 11.572 -5.495 1.00 0.00 O ATOM 0 H GLU A 22 0.241 12.543 -2.448 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.141 14.958 -3.323 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.825 12.069 -2.946 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.122 13.239 -2.810 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.936 14.191 -5.069 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.462 12.509 -5.204 1.00 0.00 H new ATOM 313 N GLY A 23 -0.621 14.677 -0.377 1.00 0.00 N ATOM 314 CA GLY A 23 -0.898 15.109 0.982 1.00 0.00 C ATOM 315 C GLY A 23 -0.462 16.561 1.196 1.00 0.00 C ATOM 316 O GLY A 23 -1.181 17.344 1.814 1.00 0.00 O ATOM 0 H GLY A 23 0.361 14.478 -0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.964 15.011 1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.376 14.461 1.687 1.00 0.00 H new ATOM 320 N LEU A 24 0.715 16.874 0.673 1.00 0.00 N ATOM 321 CA LEU A 24 1.256 18.217 0.799 1.00 0.00 C ATOM 322 C LEU A 24 0.176 19.235 0.425 1.00 0.00 C ATOM 323 O LEU A 24 -0.904 18.859 -0.029 1.00 0.00 O ATOM 324 CB LEU A 24 2.541 18.356 -0.019 1.00 0.00 C ATOM 325 CG LEU A 24 3.838 17.977 0.700 1.00 0.00 C ATOM 326 CD1 LEU A 24 4.066 16.466 0.660 1.00 0.00 C ATOM 327 CD2 LEU A 24 5.027 18.752 0.127 1.00 0.00 C ATOM 0 H LEU A 24 1.309 16.221 0.161 1.00 0.00 H new ATOM 0 HA LEU A 24 1.540 18.418 1.832 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.449 17.737 -0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.624 19.389 -0.356 1.00 0.00 H new ATOM 0 HG LEU A 24 3.743 18.260 1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.994 16.224 1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.234 15.959 1.150 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.132 16.135 -0.377 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.937 18.465 0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.134 18.522 -0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.858 19.822 0.251 1.00 0.00 H new ATOM 338 N LYS A 25 0.505 20.501 0.630 1.00 0.00 N ATOM 339 CA LYS A 25 -0.423 21.575 0.319 1.00 0.00 C ATOM 340 C LYS A 25 -1.607 21.514 1.287 1.00 0.00 C ATOM 341 O LYS A 25 -1.706 22.328 2.204 1.00 0.00 O ATOM 342 CB LYS A 25 -0.830 21.522 -1.155 1.00 0.00 C ATOM 343 CG LYS A 25 0.380 21.740 -2.065 1.00 0.00 C ATOM 344 CD LYS A 25 0.285 20.869 -3.320 1.00 0.00 C ATOM 345 CE LYS A 25 0.548 19.398 -2.988 1.00 0.00 C ATOM 346 NZ LYS A 25 1.413 18.781 -4.017 1.00 0.00 N ATOM 0 H LYS A 25 1.401 20.808 1.008 1.00 0.00 H new ATOM 0 HA LYS A 25 0.055 22.545 0.458 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.286 20.557 -1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.583 22.284 -1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.441 22.790 -2.350 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.295 21.504 -1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.704 20.974 -3.766 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.006 21.213 -4.061 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.023 19.319 -2.010 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.397 18.858 -2.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.581 17.783 -3.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.945 18.839 -4.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.321 19.286 -4.055 1.00 0.00 H new TER 356 LYS A 25