USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 322 hydrogens (31 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 NoAdj-H: A 11 NLE HN2 : A 11 NLE N : A 10 VAL C :(H bumps) USER MOD NoAdj-H: A 11 NLE H : A 11 NLE N : A 10 VAL C :(H bumps) USER MOD NoAdj-H: A 22 ABA HN2 : A 22 ABA N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 22 ABA H : A 22 ABA N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 26 NLE HN2 : A 26 NLE N : A 25 LEU C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -177:sc= 0 (180deg=-0.00754) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 79:sc= 0.0111 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 124:sc= 0.00738 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.303 K(o=0.3,f=-2.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 17.036 8.076 -7.687 1.00 0.00 N ATOM 2 CA VAL A 1 16.777 7.595 -6.298 1.00 0.00 C ATOM 3 C VAL A 1 17.850 8.090 -5.322 1.00 0.00 C ATOM 4 O VAL A 1 18.981 8.362 -5.725 1.00 0.00 O ATOM 5 CB VAL A 1 16.633 6.056 -6.194 1.00 0.00 C ATOM 6 CG1 VAL A 1 15.340 5.569 -6.856 1.00 0.00 C ATOM 7 CG2 VAL A 1 17.814 5.268 -6.781 1.00 0.00 C ATOM 0 H1 VAL A 1 16.264 7.766 -8.311 1.00 0.00 H new ATOM 0 H2 VAL A 1 17.088 9.115 -7.691 1.00 0.00 H new ATOM 0 H3 VAL A 1 17.937 7.683 -8.028 1.00 0.00 H new ATOM 0 HA VAL A 1 15.815 8.024 -6.019 1.00 0.00 H new ATOM 0 HB VAL A 1 16.611 5.858 -5.122 1.00 0.00 H new ATOM 0 HG11 VAL A 1 15.271 4.485 -6.765 1.00 0.00 H new ATOM 0 HG12 VAL A 1 14.483 6.030 -6.364 1.00 0.00 H new ATOM 0 HG13 VAL A 1 15.345 5.845 -7.910 1.00 0.00 H new ATOM 0 HG21 VAL A 1 17.631 4.200 -6.667 1.00 0.00 H new ATOM 0 HG22 VAL A 1 17.921 5.507 -7.839 1.00 0.00 H new ATOM 0 HG23 VAL A 1 18.729 5.538 -6.254 1.00 0.00 H new ATOM 19 N VAL A 2 17.503 8.179 -4.031 1.00 0.00 N ATOM 20 CA VAL A 2 18.400 8.561 -2.909 1.00 0.00 C ATOM 21 C VAL A 2 18.308 7.558 -1.739 1.00 0.00 C ATOM 22 O VAL A 2 18.502 7.903 -0.575 1.00 0.00 O ATOM 23 CB VAL A 2 18.151 10.020 -2.451 1.00 0.00 C ATOM 24 CG1 VAL A 2 18.500 11.021 -3.560 1.00 0.00 C ATOM 25 CG2 VAL A 2 16.706 10.279 -2.001 1.00 0.00 C ATOM 0 H VAL A 2 16.553 7.981 -3.717 1.00 0.00 H new ATOM 0 HA VAL A 2 19.424 8.517 -3.280 1.00 0.00 H new ATOM 0 HB VAL A 2 18.806 10.163 -1.592 1.00 0.00 H new ATOM 0 HG11 VAL A 2 18.314 12.035 -3.206 1.00 0.00 H new ATOM 0 HG12 VAL A 2 19.552 10.917 -3.826 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.882 10.823 -4.436 1.00 0.00 H new ATOM 0 HG21 VAL A 2 16.602 11.320 -1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 2 16.025 10.075 -2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 2 16.464 9.627 -1.162 1.00 0.00 H new ATOM 35 N PHE A 3 17.950 6.307 -2.058 1.00 0.00 N ATOM 36 CA PHE A 3 17.612 5.208 -1.138 1.00 0.00 C ATOM 37 C PHE A 3 16.715 5.605 0.058 1.00 0.00 C ATOM 38 O PHE A 3 16.893 5.143 1.186 1.00 0.00 O ATOM 39 CB PHE A 3 18.871 4.404 -0.768 1.00 0.00 C ATOM 40 CG PHE A 3 18.561 2.959 -0.407 1.00 0.00 C ATOM 41 CD1 PHE A 3 18.595 2.524 0.931 1.00 0.00 C ATOM 42 CD2 PHE A 3 18.193 2.053 -1.423 1.00 0.00 C ATOM 43 CE1 PHE A 3 18.252 1.197 1.254 1.00 0.00 C ATOM 44 CE2 PHE A 3 17.851 0.727 -1.101 1.00 0.00 C ATOM 45 CZ PHE A 3 17.878 0.299 0.238 1.00 0.00 C ATOM 0 H PHE A 3 17.884 6.014 -3.033 1.00 0.00 H new ATOM 0 HA PHE A 3 16.954 4.532 -1.685 1.00 0.00 H new ATOM 0 HB2 PHE A 3 19.568 4.423 -1.606 1.00 0.00 H new ATOM 0 HB3 PHE A 3 19.370 4.885 0.073 1.00 0.00 H new ATOM 0 HD1 PHE A 3 18.885 3.210 1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 3 18.174 2.378 -2.453 1.00 0.00 H new ATOM 0 HE1 PHE A 3 18.276 0.869 2.283 1.00 0.00 H new ATOM 0 HE2 PHE A 3 17.568 0.038 -1.883 1.00 0.00 H new ATOM 0 HZ PHE A 3 17.612 -0.718 0.486 1.00 0.00 H new ATOM 55 N TYR A 4 15.713 6.451 -0.217 1.00 0.00 N ATOM 56 CA TYR A 4 14.539 6.697 0.639 1.00 0.00 C ATOM 57 C TYR A 4 14.849 7.229 2.056 1.00 0.00 C ATOM 58 O TYR A 4 14.029 7.090 2.963 1.00 0.00 O ATOM 59 CB TYR A 4 13.655 5.432 0.647 1.00 0.00 C ATOM 60 CG TYR A 4 13.512 4.766 -0.714 1.00 0.00 C ATOM 61 CD1 TYR A 4 12.735 5.375 -1.719 1.00 0.00 C ATOM 62 CD2 TYR A 4 14.223 3.582 -0.996 1.00 0.00 C ATOM 63 CE1 TYR A 4 12.676 4.806 -3.006 1.00 0.00 C ATOM 64 CE2 TYR A 4 14.169 3.012 -2.283 1.00 0.00 C ATOM 65 CZ TYR A 4 13.395 3.626 -3.293 1.00 0.00 C ATOM 66 OH TYR A 4 13.344 3.090 -4.544 1.00 0.00 O ATOM 0 H TYR A 4 15.695 7.005 -1.073 1.00 0.00 H new ATOM 0 HA TYR A 4 13.990 7.528 0.197 1.00 0.00 H new ATOM 0 HB2 TYR A 4 14.075 4.712 1.349 1.00 0.00 H new ATOM 0 HB3 TYR A 4 12.664 5.696 1.016 1.00 0.00 H new ATOM 0 HD1 TYR A 4 12.184 6.279 -1.502 1.00 0.00 H new ATOM 0 HD2 TYR A 4 14.811 3.110 -0.223 1.00 0.00 H new ATOM 0 HE1 TYR A 4 12.079 5.274 -3.775 1.00 0.00 H new ATOM 0 HE2 TYR A 4 14.718 2.107 -2.497 1.00 0.00 H new ATOM 0 HH TYR A 4 13.895 2.280 -4.576 1.00 0.00 H new ATOM 76 N VAL A 5 16.017 7.855 2.255 1.00 0.00 N ATOM 77 CA VAL A 5 16.537 8.289 3.571 1.00 0.00 C ATOM 78 C VAL A 5 15.599 9.194 4.385 1.00 0.00 C ATOM 79 O VAL A 5 15.666 9.177 5.613 1.00 0.00 O ATOM 80 CB VAL A 5 17.928 8.949 3.448 1.00 0.00 C ATOM 81 CG1 VAL A 5 18.984 7.923 3.021 1.00 0.00 C ATOM 82 CG2 VAL A 5 17.956 10.133 2.470 1.00 0.00 C ATOM 0 H VAL A 5 16.648 8.083 1.487 1.00 0.00 H new ATOM 0 HA VAL A 5 16.616 7.360 4.135 1.00 0.00 H new ATOM 0 HB VAL A 5 18.158 9.336 4.441 1.00 0.00 H new ATOM 0 HG11 VAL A 5 19.955 8.412 2.941 1.00 0.00 H new ATOM 0 HG12 VAL A 5 19.039 7.127 3.763 1.00 0.00 H new ATOM 0 HG13 VAL A 5 18.710 7.500 2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 5 18.963 10.550 2.432 1.00 0.00 H new ATOM 0 HG22 VAL A 5 17.667 9.791 1.476 1.00 0.00 H new ATOM 0 HG23 VAL A 5 17.258 10.900 2.807 1.00 0.00 H new ATOM 92 N ALA A 6 14.700 9.944 3.734 1.00 0.00 N ATOM 93 CA ALA A 6 13.644 10.711 4.403 1.00 0.00 C ATOM 94 C ALA A 6 12.358 9.886 4.616 1.00 0.00 C ATOM 95 O ALA A 6 11.814 9.865 5.722 1.00 0.00 O ATOM 96 CB ALA A 6 13.367 11.973 3.576 1.00 0.00 C ATOM 0 H ALA A 6 14.686 10.035 2.718 1.00 0.00 H new ATOM 0 HA ALA A 6 13.986 10.985 5.401 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.583 12.558 4.057 1.00 0.00 H new ATOM 0 HB2 ALA A 6 14.276 12.570 3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 6 13.044 11.688 2.575 1.00 0.00 H new ATOM 102 N LEU A 7 11.887 9.165 3.589 1.00 0.00 N ATOM 103 CA LEU A 7 10.658 8.356 3.634 1.00 0.00 C ATOM 104 C LEU A 7 10.720 7.297 4.753 1.00 0.00 C ATOM 105 O LEU A 7 9.797 7.163 5.555 1.00 0.00 O ATOM 106 CB LEU A 7 10.431 7.721 2.243 1.00 0.00 C ATOM 107 CG LEU A 7 8.958 7.538 1.825 1.00 0.00 C ATOM 108 CD1 LEU A 7 8.910 6.946 0.414 1.00 0.00 C ATOM 109 CD2 LEU A 7 8.150 6.618 2.742 1.00 0.00 C ATOM 0 H LEU A 7 12.358 9.126 2.685 1.00 0.00 H new ATOM 0 HA LEU A 7 9.808 8.995 3.873 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.928 8.340 1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.919 6.746 2.225 1.00 0.00 H new ATOM 0 HG LEU A 7 8.507 8.529 1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.872 6.813 0.110 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.408 7.622 -0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.416 5.981 0.407 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.126 6.546 2.375 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.602 5.626 2.753 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.145 7.025 3.753 1.00 0.00 H new ATOM 121 N THR A 8 11.850 6.598 4.868 1.00 0.00 N ATOM 122 CA THR A 8 12.105 5.565 5.887 1.00 0.00 C ATOM 123 C THR A 8 12.289 6.136 7.310 1.00 0.00 C ATOM 124 O THR A 8 12.264 5.374 8.277 1.00 0.00 O ATOM 125 CB THR A 8 13.310 4.703 5.449 1.00 0.00 C ATOM 126 OG1 THR A 8 13.081 4.226 4.137 1.00 0.00 O ATOM 127 CG2 THR A 8 13.556 3.447 6.290 1.00 0.00 C ATOM 0 H THR A 8 12.640 6.735 4.238 1.00 0.00 H new ATOM 0 HA THR A 8 11.216 4.937 5.953 1.00 0.00 H new ATOM 0 HB THR A 8 14.171 5.363 5.553 1.00 0.00 H new ATOM 0 HG1 THR A 8 13.280 4.936 3.491 1.00 0.00 H new ATOM 0 HG21 THR A 8 14.423 2.913 5.901 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.741 3.733 7.326 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.680 2.800 6.243 1.00 0.00 H new ATOM 135 N ALA A 9 12.418 7.463 7.477 1.00 0.00 N ATOM 136 CA ALA A 9 12.766 8.106 8.751 1.00 0.00 C ATOM 137 C ALA A 9 11.737 9.166 9.200 1.00 0.00 C ATOM 138 O ALA A 9 10.939 8.890 10.098 1.00 0.00 O ATOM 139 CB ALA A 9 14.186 8.676 8.630 1.00 0.00 C ATOM 0 H ALA A 9 12.281 8.128 6.716 1.00 0.00 H new ATOM 0 HA ALA A 9 12.740 7.357 9.543 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.465 9.159 9.566 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.885 7.868 8.416 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.217 9.407 7.822 1.00 0.00 H new ATOM 145 N VAL A 10 11.701 10.352 8.578 1.00 0.00 N ATOM 146 CA VAL A 10 10.753 11.434 8.929 1.00 0.00 C ATOM 147 C VAL A 10 9.305 11.149 8.503 1.00 0.00 C ATOM 148 O VAL A 10 8.384 11.777 9.027 1.00 0.00 O ATOM 149 CB VAL A 10 11.202 12.818 8.414 1.00 0.00 C ATOM 150 CG1 VAL A 10 12.457 13.291 9.157 1.00 0.00 C ATOM 151 CG2 VAL A 10 11.481 12.861 6.908 1.00 0.00 C ATOM 0 H VAL A 10 12.329 10.595 7.812 1.00 0.00 H new ATOM 0 HA VAL A 10 10.768 11.459 10.019 1.00 0.00 H new ATOM 0 HB VAL A 10 10.360 13.482 8.609 1.00 0.00 H new ATOM 0 HG11 VAL A 10 12.757 14.268 8.779 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.243 13.364 10.223 1.00 0.00 H new ATOM 0 HG13 VAL A 10 13.265 12.577 8.998 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.791 13.867 6.624 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.274 12.154 6.665 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.576 12.593 6.363 1.00 0.00 H new HETATM 161 N NLE A 11 9.093 10.160 7.622 1.00 0.00 N HETATM 162 CA NLE A 11 7.773 9.604 7.272 1.00 0.00 C HETATM 163 C NLE A 11 7.612 8.140 7.741 1.00 0.00 C HETATM 164 O NLE A 11 6.712 7.442 7.278 1.00 0.00 O HETATM 165 CB NLE A 11 7.486 9.750 5.765 1.00 0.00 C HETATM 166 CG NLE A 11 7.678 11.177 5.221 1.00 0.00 C HETATM 167 CD NLE A 11 7.329 11.306 3.729 1.00 0.00 C HETATM 168 CE NLE A 11 5.833 11.151 3.430 1.00 0.00 C HETATM 0 HG3 NLE A 11 7.056 11.865 5.794 1.00 0.00 H new HETATM 0 HG2 NLE A 11 8.714 11.481 5.373 1.00 0.00 H new HETATM 0 HE3 NLE A 11 5.496 10.167 3.758 1.00 0.00 H new HETATM 0 HE2 NLE A 11 5.274 11.921 3.961 1.00 0.00 H new HETATM 0 HE1 NLE A 11 5.664 11.254 2.358 1.00 0.00 H new HETATM 0 HD3 NLE A 11 7.663 12.279 3.370 1.00 0.00 H new HETATM 0 HD2 NLE A 11 7.882 10.552 3.169 1.00 0.00 H new HETATM 0 HB3 NLE A 11 8.139 9.073 5.215 1.00 0.00 H new HETATM 0 HB2 NLE A 11 6.461 9.434 5.569 1.00 0.00 H new HETATM 0 HA NLE A 11 7.028 10.190 7.811 1.00 0.00 H new ATOM 180 N VAL A 12 8.473 7.681 8.663 1.00 0.00 N ATOM 181 CA VAL A 12 8.448 6.368 9.352 1.00 0.00 C ATOM 182 C VAL A 12 8.103 5.152 8.468 1.00 0.00 C ATOM 183 O VAL A 12 7.407 4.227 8.895 1.00 0.00 O ATOM 184 CB VAL A 12 7.624 6.427 10.662 1.00 0.00 C ATOM 185 CG1 VAL A 12 8.236 7.428 11.652 1.00 0.00 C ATOM 186 CG2 VAL A 12 6.145 6.790 10.467 1.00 0.00 C ATOM 0 H VAL A 12 9.260 8.251 8.972 1.00 0.00 H new ATOM 0 HA VAL A 12 9.487 6.178 9.622 1.00 0.00 H new ATOM 0 HB VAL A 12 7.663 5.411 11.054 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.638 7.450 12.563 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.255 7.124 11.893 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.250 8.421 11.203 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.644 6.808 11.435 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.070 7.772 10.001 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.669 6.047 9.827 1.00 0.00 H new ATOM 196 N ALA A 13 8.598 5.145 7.225 1.00 0.00 N ATOM 197 CA ALA A 13 8.336 4.131 6.199 1.00 0.00 C ATOM 198 C ALA A 13 6.835 3.899 5.903 1.00 0.00 C ATOM 199 O ALA A 13 6.412 2.765 5.671 1.00 0.00 O ATOM 200 CB ALA A 13 9.118 2.847 6.534 1.00 0.00 C ATOM 0 H ALA A 13 9.221 5.881 6.892 1.00 0.00 H new ATOM 0 HA ALA A 13 8.707 4.513 5.248 1.00 0.00 H new ATOM 0 HB1 ALA A 13 8.923 2.093 5.771 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.185 3.068 6.562 1.00 0.00 H new ATOM 0 HB3 ALA A 13 8.800 2.470 7.506 1.00 0.00 H new ATOM 206 N VAL A 14 6.018 4.966 5.902 1.00 0.00 N ATOM 207 CA VAL A 14 4.552 4.934 5.685 1.00 0.00 C ATOM 208 C VAL A 14 4.091 4.094 4.479 1.00 0.00 C ATOM 209 O VAL A 14 3.032 3.462 4.531 1.00 0.00 O ATOM 210 CB VAL A 14 3.974 6.367 5.645 1.00 0.00 C ATOM 211 CG1 VAL A 14 4.449 7.183 4.434 1.00 0.00 C ATOM 212 CG2 VAL A 14 2.443 6.382 5.689 1.00 0.00 C ATOM 0 H VAL A 14 6.368 5.911 6.057 1.00 0.00 H new ATOM 0 HA VAL A 14 4.141 4.409 6.547 1.00 0.00 H new ATOM 0 HB VAL A 14 4.362 6.841 6.546 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.005 8.178 4.469 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.535 7.269 4.457 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.144 6.682 3.515 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.088 7.412 5.659 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.049 5.837 4.831 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.101 5.908 6.609 1.00 0.00 H new ATOM 222 N ALA A 15 4.912 4.007 3.427 1.00 0.00 N ATOM 223 CA ALA A 15 4.683 3.161 2.252 1.00 0.00 C ATOM 224 C ALA A 15 4.461 1.666 2.579 1.00 0.00 C ATOM 225 O ALA A 15 3.730 0.989 1.852 1.00 0.00 O ATOM 226 CB ALA A 15 5.864 3.354 1.293 1.00 0.00 C ATOM 0 H ALA A 15 5.780 4.539 3.368 1.00 0.00 H new ATOM 0 HA ALA A 15 3.748 3.476 1.789 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.719 2.734 0.408 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.925 4.401 0.997 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.789 3.064 1.792 1.00 0.00 H new ATOM 232 N LEU A 16 5.028 1.149 3.677 1.00 0.00 N ATOM 233 CA LEU A 16 4.804 -0.221 4.162 1.00 0.00 C ATOM 234 C LEU A 16 3.329 -0.476 4.516 1.00 0.00 C ATOM 235 O LEU A 16 2.761 -1.495 4.126 1.00 0.00 O ATOM 236 CB LEU A 16 5.710 -0.459 5.387 1.00 0.00 C ATOM 237 CG LEU A 16 5.554 -1.839 6.061 1.00 0.00 C ATOM 238 CD1 LEU A 16 5.906 -2.994 5.122 1.00 0.00 C ATOM 239 CD2 LEU A 16 6.463 -1.917 7.286 1.00 0.00 C ATOM 0 H LEU A 16 5.668 1.682 4.266 1.00 0.00 H new ATOM 0 HA LEU A 16 5.055 -0.922 3.366 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.749 -0.338 5.080 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.504 0.314 6.127 1.00 0.00 H new ATOM 0 HG LEU A 16 4.506 -1.938 6.342 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.779 -3.941 5.647 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.249 -2.970 4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.942 -2.896 4.796 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.351 -2.892 7.760 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.500 -1.779 6.979 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.187 -1.135 7.994 1.00 0.00 H new ATOM 251 N TYR A 17 2.700 0.452 5.237 1.00 0.00 N ATOM 252 CA TYR A 17 1.304 0.332 5.669 1.00 0.00 C ATOM 253 C TYR A 17 0.323 0.568 4.513 1.00 0.00 C ATOM 254 O TYR A 17 -0.723 -0.081 4.457 1.00 0.00 O ATOM 255 CB TYR A 17 1.045 1.290 6.840 1.00 0.00 C ATOM 256 CG TYR A 17 2.031 1.107 7.982 1.00 0.00 C ATOM 257 CD1 TYR A 17 1.911 0.011 8.859 1.00 0.00 C ATOM 258 CD2 TYR A 17 3.113 1.997 8.121 1.00 0.00 C ATOM 259 CE1 TYR A 17 2.880 -0.202 9.858 1.00 0.00 C ATOM 260 CE2 TYR A 17 4.084 1.791 9.119 1.00 0.00 C ATOM 261 CZ TYR A 17 3.973 0.685 9.989 1.00 0.00 C ATOM 262 OH TYR A 17 4.909 0.468 10.953 1.00 0.00 O ATOM 0 H TYR A 17 3.147 1.317 5.541 1.00 0.00 H new ATOM 0 HA TYR A 17 1.133 -0.690 6.008 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.099 2.318 6.481 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.032 1.135 7.212 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.075 -0.666 8.765 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.199 2.844 7.457 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.788 -1.045 10.526 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.912 2.477 9.219 1.00 0.00 H new ATOM 0 HH TYR A 17 5.594 1.168 10.908 1.00 0.00 H new ATOM 272 N ALA A 18 0.687 1.424 3.548 1.00 0.00 N ATOM 273 CA ALA A 18 -0.027 1.551 2.278 1.00 0.00 C ATOM 274 C ALA A 18 0.025 0.241 1.468 1.00 0.00 C ATOM 275 O ALA A 18 -1.019 -0.300 1.111 1.00 0.00 O ATOM 276 CB ALA A 18 0.549 2.739 1.496 1.00 0.00 C ATOM 0 H ALA A 18 1.489 2.049 3.631 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.082 1.742 2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.022 2.840 0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.426 3.652 2.079 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.609 2.570 1.306 1.00 0.00 H new ATOM 282 N TYR A 19 1.213 -0.337 1.247 1.00 0.00 N ATOM 283 CA TYR A 19 1.374 -1.650 0.601 1.00 0.00 C ATOM 284 C TYR A 19 0.600 -2.756 1.342 1.00 0.00 C ATOM 285 O TYR A 19 -0.058 -3.588 0.718 1.00 0.00 O ATOM 286 CB TYR A 19 2.870 -1.980 0.503 1.00 0.00 C ATOM 287 CG TYR A 19 3.187 -3.245 -0.276 1.00 0.00 C ATOM 288 CD1 TYR A 19 3.275 -4.487 0.386 1.00 0.00 C ATOM 289 CD2 TYR A 19 3.409 -3.175 -1.666 1.00 0.00 C ATOM 290 CE1 TYR A 19 3.584 -5.654 -0.339 1.00 0.00 C ATOM 291 CE2 TYR A 19 3.726 -4.339 -2.394 1.00 0.00 C ATOM 292 CZ TYR A 19 3.815 -5.584 -1.730 1.00 0.00 C ATOM 293 OH TYR A 19 4.126 -6.714 -2.422 1.00 0.00 O ATOM 0 H TYR A 19 2.098 0.096 1.513 1.00 0.00 H new ATOM 0 HA TYR A 19 0.949 -1.602 -0.402 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.384 -1.141 0.034 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.274 -2.078 1.511 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.105 -4.543 1.451 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.336 -2.225 -2.175 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.644 -6.605 0.170 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.901 -4.280 -3.458 1.00 0.00 H new ATOM 0 HH TYR A 19 3.486 -6.836 -3.154 1.00 0.00 H new ATOM 303 N GLY A 20 0.581 -2.705 2.677 1.00 0.00 N ATOM 304 CA GLY A 20 -0.154 -3.616 3.558 1.00 0.00 C ATOM 305 C GLY A 20 -1.689 -3.570 3.480 1.00 0.00 C ATOM 306 O GLY A 20 -2.340 -4.307 4.222 1.00 0.00 O ATOM 0 H GLY A 20 1.100 -1.997 3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.167 -4.634 3.337 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.140 -3.405 4.586 1.00 0.00 H new ATOM 310 N LEU A 21 -2.270 -2.750 2.591 1.00 0.00 N ATOM 311 CA LEU A 21 -3.706 -2.763 2.270 1.00 0.00 C ATOM 312 C LEU A 21 -4.025 -2.535 0.779 1.00 0.00 C ATOM 313 O LEU A 21 -5.007 -3.082 0.276 1.00 0.00 O ATOM 314 CB LEU A 21 -4.445 -1.791 3.212 1.00 0.00 C ATOM 315 CG LEU A 21 -4.205 -0.282 2.994 1.00 0.00 C ATOM 316 CD1 LEU A 21 -5.240 0.332 2.047 1.00 0.00 C ATOM 317 CD2 LEU A 21 -4.319 0.460 4.327 1.00 0.00 C ATOM 0 H LEU A 21 -1.747 -2.048 2.067 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.078 -3.772 2.447 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.515 -1.980 3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.164 -2.034 4.237 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.210 -0.181 2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.033 1.395 1.922 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.186 -0.165 1.078 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.238 0.203 2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.149 1.525 4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.316 0.311 4.743 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.574 0.074 5.023 1.00 0.00 H new HETATM 329 N ABA A 22 -3.181 -1.800 0.049 1.00 0.00 N HETATM 330 CA ABA A 22 -3.279 -1.620 -1.407 1.00 0.00 C HETATM 331 C ABA A 22 -2.736 -2.827 -2.196 1.00 0.00 C HETATM 332 O ABA A 22 -3.029 -2.964 -3.385 1.00 0.00 O HETATM 333 CB ABA A 22 -2.533 -0.341 -1.828 1.00 0.00 C HETATM 334 CG ABA A 22 -3.131 0.935 -1.218 1.00 0.00 C HETATM 0 HG3 ABA A 22 -3.090 0.872 -0.131 1.00 0.00 H new HETATM 0 HG2 ABA A 22 -4.168 1.039 -1.536 1.00 0.00 H new HETATM 0 HG1 ABA A 22 -2.560 1.801 -1.554 1.00 0.00 H new HETATM 0 HB3 ABA A 22 -2.550 -0.259 -2.915 1.00 0.00 H new HETATM 0 HB2 ABA A 22 -1.488 -0.423 -1.531 1.00 0.00 H new HETATM 0 HA ABA A 22 -4.339 -1.532 -1.647 1.00 0.00 H new ATOM 342 N PHE A 23 -1.976 -3.716 -1.541 1.00 0.00 N ATOM 343 CA PHE A 23 -1.389 -4.930 -2.125 1.00 0.00 C ATOM 344 C PHE A 23 -1.644 -6.161 -1.241 1.00 0.00 C ATOM 345 O PHE A 23 -2.179 -7.158 -1.732 1.00 0.00 O ATOM 346 CB PHE A 23 0.120 -4.710 -2.360 1.00 0.00 C ATOM 347 CG PHE A 23 0.546 -4.762 -3.815 1.00 0.00 C ATOM 348 CD1 PHE A 23 1.238 -5.883 -4.314 1.00 0.00 C ATOM 349 CD2 PHE A 23 0.273 -3.675 -4.667 1.00 0.00 C ATOM 350 CE1 PHE A 23 1.657 -5.915 -5.657 1.00 0.00 C ATOM 351 CE2 PHE A 23 0.689 -3.708 -6.009 1.00 0.00 C ATOM 352 CZ PHE A 23 1.383 -4.827 -6.505 1.00 0.00 C ATOM 0 H PHE A 23 -1.745 -3.605 -0.554 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.871 -5.126 -3.083 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.401 -3.741 -1.947 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.675 -5.466 -1.805 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.447 -6.720 -3.664 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.257 -2.814 -4.288 1.00 0.00 H new ATOM 0 HE1 PHE A 23 2.189 -6.775 -6.036 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.476 -2.873 -6.660 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.705 -4.850 -7.536 1.00 0.00 H new ATOM 362 N ARG A 24 -1.322 -6.080 0.063 1.00 0.00 N ATOM 363 CA ARG A 24 -1.470 -7.130 1.103 1.00 0.00 C ATOM 364 C ARG A 24 -1.072 -8.558 0.668 1.00 0.00 C ATOM 365 O ARG A 24 -1.640 -9.549 1.126 1.00 0.00 O ATOM 366 CB ARG A 24 -2.841 -7.000 1.814 1.00 0.00 C ATOM 367 CG ARG A 24 -4.119 -6.983 0.958 1.00 0.00 C ATOM 368 CD ARG A 24 -4.475 -8.327 0.313 1.00 0.00 C ATOM 369 NE ARG A 24 -5.735 -8.220 -0.447 1.00 0.00 N ATOM 370 CZ ARG A 24 -5.880 -7.944 -1.729 1.00 0.00 C ATOM 371 NH1 ARG A 24 -4.872 -7.736 -2.530 1.00 0.00 N ATOM 372 NH2 ARG A 24 -7.078 -7.864 -2.226 1.00 0.00 N ATOM 0 H ARG A 24 -0.924 -5.224 0.450 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.708 -6.937 1.858 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.927 -7.826 2.520 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.824 -6.081 2.400 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.954 -6.662 1.582 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.004 -6.237 0.172 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.670 -8.643 -0.350 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.572 -9.092 1.083 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.594 -8.378 0.080 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.918 -7.783 -2.172 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.038 -7.526 -3.514 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.890 -8.014 -1.627 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.207 -7.651 -3.215 1.00 0.00 H new ATOM 386 N LEU A 25 -0.090 -8.649 -0.234 1.00 0.00 N ATOM 387 CA LEU A 25 0.342 -9.869 -0.930 1.00 0.00 C ATOM 388 C LEU A 25 1.027 -10.909 -0.019 1.00 0.00 C ATOM 389 O LEU A 25 0.985 -12.107 -0.305 1.00 0.00 O ATOM 390 CB LEU A 25 1.275 -9.415 -2.072 1.00 0.00 C ATOM 391 CG LEU A 25 1.835 -10.526 -2.981 1.00 0.00 C ATOM 392 CD1 LEU A 25 0.732 -11.310 -3.695 1.00 0.00 C ATOM 393 CD2 LEU A 25 2.738 -9.901 -4.046 1.00 0.00 C ATOM 0 H LEU A 25 0.454 -7.833 -0.514 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.536 -10.393 -1.307 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.732 -8.705 -2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.115 -8.876 -1.633 1.00 0.00 H new ATOM 0 HG LEU A 25 2.387 -11.215 -2.341 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.181 -12.080 -4.322 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.081 -11.777 -2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.147 -10.632 -4.316 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.136 -10.684 -4.691 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.161 -9.197 -4.645 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.562 -9.376 -3.562 1.00 0.00 H new HETATM 405 N NLE A 26 1.650 -10.455 1.072 1.00 0.00 N HETATM 406 CA NLE A 26 2.437 -11.264 2.013 1.00 0.00 C HETATM 407 C NLE A 26 2.358 -10.695 3.440 1.00 0.00 C HETATM 408 O NLE A 26 2.135 -9.497 3.626 1.00 0.00 O HETATM 409 CB NLE A 26 3.893 -11.364 1.513 1.00 0.00 C HETATM 410 CG NLE A 26 4.611 -10.005 1.368 1.00 0.00 C HETATM 411 CD NLE A 26 6.039 -10.125 0.813 1.00 0.00 C HETATM 412 CE NLE A 26 6.091 -10.587 -0.648 1.00 0.00 C HETATM 0 HG3 NLE A 26 4.026 -9.362 0.710 1.00 0.00 H new HETATM 0 HG2 NLE A 26 4.647 -9.516 2.342 1.00 0.00 H new HETATM 0 HE3 NLE A 26 5.624 -11.568 -0.736 1.00 0.00 H new HETATM 0 HE2 NLE A 26 5.557 -9.873 -1.275 1.00 0.00 H new HETATM 0 HE1 NLE A 26 7.130 -10.649 -0.973 1.00 0.00 H new HETATM 0 HD3 NLE A 26 6.536 -9.158 0.898 1.00 0.00 H new HETATM 0 HD2 NLE A 26 6.601 -10.827 1.428 1.00 0.00 H new HETATM 0 HB3 NLE A 26 4.460 -11.989 2.203 1.00 0.00 H new HETATM 0 HB2 NLE A 26 3.899 -11.869 0.547 1.00 0.00 H new HETATM 0 HA NLE A 26 2.018 -12.269 2.056 1.00 0.00 H new HETATM 0 H NLE A 26 1.144 -9.634 1.405 1.00 0.00 H new ATOM 424 N GLY A 27 2.539 -11.562 4.442 1.00 0.00 N ATOM 425 CA GLY A 27 2.255 -11.251 5.851 1.00 0.00 C ATOM 426 C GLY A 27 3.165 -11.920 6.888 1.00 0.00 C ATOM 427 O GLY A 27 2.863 -11.869 8.081 1.00 0.00 O ATOM 0 H GLY A 27 2.890 -12.509 4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.320 -10.171 5.984 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.225 -11.536 6.064 1.00 0.00 H new ATOM 431 N ALA A 28 4.274 -12.536 6.465 1.00 0.00 N ATOM 432 CA ALA A 28 5.241 -13.183 7.362 1.00 0.00 C ATOM 433 C ALA A 28 5.963 -12.203 8.317 1.00 0.00 C ATOM 434 O ALA A 28 6.422 -12.613 9.389 1.00 0.00 O ATOM 435 CB ALA A 28 6.250 -13.951 6.498 1.00 0.00 C ATOM 0 H ALA A 28 4.529 -12.601 5.480 1.00 0.00 H new ATOM 0 HA ALA A 28 4.692 -13.859 8.018 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.981 -14.442 7.141 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.726 -14.701 5.906 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.762 -13.256 5.832 1.00 0.00 H new ATOM 441 N SER A 29 6.055 -10.919 7.941 1.00 0.00 N ATOM 442 CA SER A 29 6.860 -9.892 8.635 1.00 0.00 C ATOM 443 C SER A 29 6.233 -8.481 8.623 1.00 0.00 C ATOM 444 O SER A 29 6.925 -7.503 8.921 1.00 0.00 O ATOM 445 CB SER A 29 8.267 -9.825 8.008 1.00 0.00 C ATOM 446 OG SER A 29 8.910 -11.093 7.966 1.00 0.00 O ATOM 0 H SER A 29 5.561 -10.553 7.127 1.00 0.00 H new ATOM 0 HA SER A 29 6.905 -10.202 9.679 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.191 -9.427 6.996 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.882 -9.129 8.579 1.00 0.00 H new ATOM 0 HG SER A 29 9.796 -10.997 7.559 1.00 0.00 H new ATOM 452 N GLY A 30 4.951 -8.330 8.257 1.00 0.00 N ATOM 453 CA GLY A 30 4.327 -7.010 8.075 1.00 0.00 C ATOM 454 C GLY A 30 2.803 -6.996 7.856 1.00 0.00 C ATOM 455 O GLY A 30 2.162 -8.055 7.839 1.00 0.00 O ATOM 0 H GLY A 30 4.322 -9.113 8.080 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.551 -6.403 8.952 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.799 -6.524 7.221 1.00 0.00 H new ATOM 459 N PRO A 31 2.207 -5.795 7.706 1.00 0.00 N ATOM 460 CA PRO A 31 0.757 -5.592 7.626 1.00 0.00 C ATOM 461 C PRO A 31 0.137 -6.246 6.381 1.00 0.00 C ATOM 462 O PRO A 31 0.677 -6.147 5.279 1.00 0.00 O ATOM 463 CB PRO A 31 0.555 -4.069 7.637 1.00 0.00 C ATOM 464 CG PRO A 31 1.876 -3.517 7.100 1.00 0.00 C ATOM 465 CD PRO A 31 2.901 -4.513 7.630 1.00 0.00 C ATOM 0 HA PRO A 31 0.249 -6.070 8.463 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -0.286 -3.773 7.009 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.348 -3.701 8.642 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.882 -3.472 6.011 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.069 -2.507 7.462 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.765 -4.575 6.968 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.271 -4.210 8.610 1.00 0.00 H new ATOM 473 N ASN A 32 -1.005 -6.922 6.565 1.00 0.00 N ATOM 474 CA ASN A 32 -1.680 -7.701 5.513 1.00 0.00 C ATOM 475 C ASN A 32 -3.199 -7.924 5.739 1.00 0.00 C ATOM 476 O ASN A 32 -3.810 -8.740 5.046 1.00 0.00 O ATOM 477 CB ASN A 32 -0.923 -9.038 5.347 1.00 0.00 C ATOM 478 CG ASN A 32 -1.040 -9.960 6.549 1.00 0.00 C ATOM 479 OD1 ASN A 32 -1.876 -10.850 6.601 1.00 0.00 O ATOM 480 ND2 ASN A 32 -0.211 -9.795 7.557 1.00 0.00 N ATOM 0 H ASN A 32 -1.494 -6.945 7.460 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.643 -7.115 4.595 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -1.304 -9.554 4.466 1.00 0.00 H new ATOM 0 HB3 ASN A 32 0.131 -8.828 5.162 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -0.270 -10.407 8.371 1.00 0.00 H new ATOM 0 HD22 ASN A 32 0.491 -9.055 7.524 1.00 0.00 H new ATOM 487 N LYS A 33 -3.820 -7.225 6.705 1.00 0.00 N ATOM 488 CA LYS A 33 -5.178 -7.511 7.233 1.00 0.00 C ATOM 489 C LYS A 33 -6.175 -6.353 7.038 1.00 0.00 C ATOM 490 O LYS A 33 -7.136 -6.205 7.798 1.00 0.00 O ATOM 491 CB LYS A 33 -5.071 -7.979 8.704 1.00 0.00 C ATOM 492 CG LYS A 33 -4.292 -9.291 8.915 1.00 0.00 C ATOM 493 CD LYS A 33 -4.914 -10.487 8.177 1.00 0.00 C ATOM 494 CE LYS A 33 -4.227 -11.794 8.588 1.00 0.00 C ATOM 495 NZ LYS A 33 -4.732 -12.945 7.794 1.00 0.00 N ATOM 0 H LYS A 33 -3.384 -6.421 7.157 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.603 -8.322 6.641 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.592 -7.192 9.286 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.077 -8.103 9.104 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.265 -9.156 8.575 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.248 -9.513 9.981 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.979 -10.544 8.400 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.821 -10.345 7.100 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.150 -11.700 8.450 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.398 -11.979 9.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.248 -13.814 8.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.756 -13.049 7.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.547 -12.778 6.784 1.00 0.00 H new ATOM 509 N LYS A 34 -5.951 -5.542 6.000 1.00 0.00 N ATOM 510 CA LYS A 34 -6.812 -4.441 5.522 1.00 0.00 C ATOM 511 C LYS A 34 -6.874 -4.455 3.988 1.00 0.00 C ATOM 512 O LYS A 34 -6.031 -5.067 3.338 1.00 0.00 O ATOM 513 CB LYS A 34 -6.253 -3.098 6.033 1.00 0.00 C ATOM 514 CG LYS A 34 -6.566 -2.818 7.509 1.00 0.00 C ATOM 515 CD LYS A 34 -5.935 -1.485 7.945 1.00 0.00 C ATOM 516 CE LYS A 34 -6.370 -1.042 9.349 1.00 0.00 C ATOM 517 NZ LYS A 34 -5.915 -1.975 10.416 1.00 0.00 N ATOM 0 H LYS A 34 -5.111 -5.638 5.430 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.824 -4.571 5.907 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.172 -3.088 5.892 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.661 -2.290 5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.645 -2.783 7.659 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.184 -3.629 8.129 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.849 -1.579 7.921 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.204 -0.711 7.227 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.974 -0.047 9.550 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.457 -0.964 9.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.236 -1.627 11.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.314 -2.920 10.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.877 -2.031 10.409 1.00 0.00 H new ATOM 531 N GLU A 35 -7.849 -3.750 3.414 1.00 0.00 N ATOM 532 CA GLU A 35 -8.002 -3.540 1.961 1.00 0.00 C ATOM 533 C GLU A 35 -8.519 -2.116 1.680 1.00 0.00 C ATOM 534 O GLU A 35 -9.215 -1.539 2.521 1.00 0.00 O ATOM 535 CB GLU A 35 -8.970 -4.571 1.346 1.00 0.00 C ATOM 536 CG GLU A 35 -8.520 -6.032 1.513 1.00 0.00 C ATOM 537 CD GLU A 35 -9.423 -7.008 0.737 1.00 0.00 C ATOM 538 OE1 GLU A 35 -10.642 -7.086 1.023 1.00 0.00 O ATOM 539 OE2 GLU A 35 -8.904 -7.724 -0.157 1.00 0.00 O ATOM 0 H GLU A 35 -8.580 -3.292 3.958 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.022 -3.669 1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.952 -4.450 1.804 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.085 -4.357 0.283 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.492 -6.136 1.166 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.528 -6.295 2.571 1.00 0.00 H new ATOM 546 N SER A 36 -8.189 -1.552 0.512 1.00 0.00 N ATOM 547 CA SER A 36 -8.538 -0.177 0.093 1.00 0.00 C ATOM 548 C SER A 36 -10.043 0.140 0.135 1.00 0.00 C ATOM 549 O SER A 36 -10.875 -0.724 -0.156 1.00 0.00 O ATOM 550 CB SER A 36 -8.039 0.075 -1.336 1.00 0.00 C ATOM 551 OG SER A 36 -6.662 -0.239 -1.460 1.00 0.00 O ATOM 0 H SER A 36 -7.653 -2.053 -0.197 1.00 0.00 H new ATOM 0 HA SER A 36 -8.051 0.476 0.818 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.617 -0.527 -2.037 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.202 1.119 -1.602 1.00 0.00 H new ATOM 0 HG SER A 36 -6.370 -0.071 -2.380 1.00 0.00 H new ATOM 557 N ARG A 37 -10.394 1.403 0.443 1.00 0.00 N ATOM 558 CA ARG A 37 -11.778 1.905 0.625 1.00 0.00 C ATOM 559 C ARG A 37 -11.998 3.290 -0.012 1.00 0.00 C ATOM 560 O ARG A 37 -11.051 3.940 -0.462 1.00 0.00 O ATOM 561 CB ARG A 37 -12.126 1.964 2.135 1.00 0.00 C ATOM 562 CG ARG A 37 -11.925 0.660 2.925 1.00 0.00 C ATOM 563 CD ARG A 37 -12.821 -0.491 2.451 1.00 0.00 C ATOM 564 NE ARG A 37 -12.297 -1.791 2.908 1.00 0.00 N ATOM 565 CZ ARG A 37 -12.874 -2.970 2.758 1.00 0.00 C ATOM 566 NH1 ARG A 37 -14.022 -3.112 2.156 1.00 0.00 N ATOM 567 NH2 ARG A 37 -12.302 -4.046 3.219 1.00 0.00 N ATOM 0 H ARG A 37 -9.696 2.135 0.578 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.439 1.205 0.114 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.519 2.743 2.597 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.167 2.270 2.236 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -10.882 0.354 2.845 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.121 0.851 3.980 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.833 -0.349 2.831 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.885 -0.483 1.363 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.398 -1.779 3.389 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.506 -2.296 1.782 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.436 -4.039 2.060 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.404 -3.981 3.699 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.752 -4.954 3.100 1.00 0.00 H new ATOM 581 N GLY A 38 -13.252 3.746 -0.014 1.00 0.00 N ATOM 582 CA GLY A 38 -13.696 5.065 -0.488 1.00 0.00 C ATOM 583 C GLY A 38 -15.116 5.415 -0.011 1.00 0.00 C ATOM 584 O GLY A 38 -15.753 4.623 0.691 1.00 0.00 O ATOM 0 H GLY A 38 -14.027 3.180 0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -13.000 5.827 -0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.667 5.085 -1.577 1.00 0.00 H new ATOM 588 N ARG A 39 -15.611 6.606 -0.383 1.00 0.00 N ATOM 589 CA ARG A 39 -16.881 7.195 0.115 1.00 0.00 C ATOM 590 C ARG A 39 -17.845 7.689 -0.983 1.00 0.00 C ATOM 591 O ARG A 39 -18.862 8.310 -0.671 1.00 0.00 O ATOM 592 CB ARG A 39 -16.554 8.317 1.127 1.00 0.00 C ATOM 593 CG ARG A 39 -16.002 7.784 2.460 1.00 0.00 C ATOM 594 CD ARG A 39 -15.780 8.939 3.444 1.00 0.00 C ATOM 595 NE ARG A 39 -15.434 8.451 4.794 1.00 0.00 N ATOM 596 CZ ARG A 39 -15.210 9.193 5.864 1.00 0.00 C ATOM 597 NH1 ARG A 39 -15.220 10.496 5.820 1.00 0.00 N ATOM 598 NH2 ARG A 39 -14.970 8.634 7.016 1.00 0.00 N ATOM 0 H ARG A 39 -15.133 7.207 -1.055 1.00 0.00 H new ATOM 0 HA ARG A 39 -17.429 6.388 0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -15.826 8.996 0.684 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -17.456 8.898 1.320 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -16.698 7.062 2.887 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -15.063 7.258 2.288 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -14.982 9.583 3.075 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -16.682 9.549 3.498 1.00 0.00 H new ATOM 0 HE ARG A 39 -15.361 7.441 4.912 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -15.405 10.975 4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -15.043 11.036 6.667 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -14.954 7.617 7.096 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -14.798 9.213 7.838 1.00 0.00 H new ATOM 612 N GLY A 40 -17.560 7.411 -2.260 1.00 0.00 N ATOM 613 CA GLY A 40 -18.433 7.793 -3.385 1.00 0.00 C ATOM 614 C GLY A 40 -17.911 7.455 -4.790 1.00 0.00 C ATOM 615 O GLY A 40 -18.688 7.386 -5.742 1.00 0.00 O ATOM 0 H GLY A 40 -16.717 6.914 -2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -19.399 7.305 -3.251 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -18.609 8.867 -3.333 1.00 0.00 H new HETATM 619 N NH2 A 41 -16.616 7.210 -4.960 1.00 0.00 N TER 622 NH2 A 41