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 Set 1.1: A 32 ASN : amide:sc= 0.702 K(o=0.9,f=-2.2) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -163:sc= 0.202 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 74:sc= 0.776 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 57:sc= 0.139 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 17.956 11.480 -5.965 1.00 0.00 N ATOM 2 CA VAL A 1 17.700 10.321 -5.060 1.00 0.00 C ATOM 3 C VAL A 1 18.412 10.490 -3.715 1.00 0.00 C ATOM 4 O VAL A 1 19.507 11.050 -3.654 1.00 0.00 O ATOM 5 CB VAL A 1 18.075 8.953 -5.682 1.00 0.00 C ATOM 6 CG1 VAL A 1 17.069 8.544 -6.764 1.00 0.00 C ATOM 7 CG2 VAL A 1 19.491 8.889 -6.279 1.00 0.00 C ATOM 0 H1 VAL A 1 17.459 11.333 -6.867 1.00 0.00 H new ATOM 0 H2 VAL A 1 17.610 12.353 -5.518 1.00 0.00 H new ATOM 0 H3 VAL A 1 18.977 11.563 -6.142 1.00 0.00 H new ATOM 0 HA VAL A 1 16.622 10.317 -4.901 1.00 0.00 H new ATOM 0 HB VAL A 1 18.048 8.257 -4.844 1.00 0.00 H new ATOM 0 HG11 VAL A 1 17.357 7.580 -7.183 1.00 0.00 H new ATOM 0 HG12 VAL A 1 16.074 8.466 -6.325 1.00 0.00 H new ATOM 0 HG13 VAL A 1 17.059 9.295 -7.554 1.00 0.00 H new ATOM 0 HG21 VAL A 1 19.667 7.896 -6.692 1.00 0.00 H new ATOM 0 HG22 VAL A 1 19.586 9.633 -7.070 1.00 0.00 H new ATOM 0 HG23 VAL A 1 20.224 9.093 -5.499 1.00 0.00 H new ATOM 19 N VAL A 2 17.802 9.975 -2.639 1.00 0.00 N ATOM 20 CA VAL A 2 18.363 9.927 -1.261 1.00 0.00 C ATOM 21 C VAL A 2 18.189 8.536 -0.618 1.00 0.00 C ATOM 22 O VAL A 2 18.125 8.398 0.602 1.00 0.00 O ATOM 23 CB VAL A 2 17.785 11.051 -0.364 1.00 0.00 C ATOM 24 CG1 VAL A 2 18.156 12.443 -0.887 1.00 0.00 C ATOM 25 CG2 VAL A 2 16.257 10.984 -0.206 1.00 0.00 C ATOM 0 H VAL A 2 16.871 9.563 -2.695 1.00 0.00 H new ATOM 0 HA VAL A 2 19.435 10.106 -1.348 1.00 0.00 H new ATOM 0 HB VAL A 2 18.238 10.884 0.613 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.732 13.203 -0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 2 19.241 12.546 -0.909 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.759 12.571 -1.894 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.921 11.800 0.434 1.00 0.00 H new ATOM 0 HG22 VAL A 2 15.786 11.073 -1.185 1.00 0.00 H new ATOM 0 HG23 VAL A 2 15.979 10.031 0.245 1.00 0.00 H new ATOM 35 N PHE A 3 18.048 7.493 -1.448 1.00 0.00 N ATOM 36 CA PHE A 3 17.697 6.113 -1.063 1.00 0.00 C ATOM 37 C PHE A 3 16.486 6.005 -0.100 1.00 0.00 C ATOM 38 O PHE A 3 16.411 5.116 0.749 1.00 0.00 O ATOM 39 CB PHE A 3 18.963 5.356 -0.610 1.00 0.00 C ATOM 40 CG PHE A 3 19.074 3.970 -1.221 1.00 0.00 C ATOM 41 CD1 PHE A 3 18.497 2.853 -0.584 1.00 0.00 C ATOM 42 CD2 PHE A 3 19.729 3.804 -2.458 1.00 0.00 C ATOM 43 CE1 PHE A 3 18.572 1.581 -1.181 1.00 0.00 C ATOM 44 CE2 PHE A 3 19.807 2.531 -3.054 1.00 0.00 C ATOM 45 CZ PHE A 3 19.228 1.420 -2.417 1.00 0.00 C ATOM 0 H PHE A 3 18.181 7.590 -2.455 1.00 0.00 H new ATOM 0 HA PHE A 3 17.320 5.604 -1.950 1.00 0.00 H new ATOM 0 HB2 PHE A 3 19.844 5.938 -0.880 1.00 0.00 H new ATOM 0 HB3 PHE A 3 18.959 5.269 0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 3 17.996 2.974 0.365 1.00 0.00 H new ATOM 0 HD2 PHE A 3 20.173 4.657 -2.950 1.00 0.00 H new ATOM 0 HE1 PHE A 3 18.126 0.728 -0.691 1.00 0.00 H new ATOM 0 HE2 PHE A 3 20.312 2.408 -4.001 1.00 0.00 H new ATOM 0 HZ PHE A 3 19.286 0.444 -2.875 1.00 0.00 H new ATOM 55 N TYR A 4 15.528 6.933 -0.246 1.00 0.00 N ATOM 56 CA TYR A 4 14.261 7.028 0.499 1.00 0.00 C ATOM 57 C TYR A 4 14.385 7.110 2.036 1.00 0.00 C ATOM 58 O TYR A 4 13.416 6.836 2.751 1.00 0.00 O ATOM 59 CB TYR A 4 13.297 5.926 0.016 1.00 0.00 C ATOM 60 CG TYR A 4 13.131 5.871 -1.494 1.00 0.00 C ATOM 61 CD1 TYR A 4 12.303 6.807 -2.145 1.00 0.00 C ATOM 62 CD2 TYR A 4 13.835 4.909 -2.249 1.00 0.00 C ATOM 63 CE1 TYR A 4 12.180 6.785 -3.548 1.00 0.00 C ATOM 64 CE2 TYR A 4 13.716 4.886 -3.652 1.00 0.00 C ATOM 65 CZ TYR A 4 12.886 5.825 -4.306 1.00 0.00 C ATOM 66 OH TYR A 4 12.767 5.815 -5.663 1.00 0.00 O ATOM 0 H TYR A 4 15.622 7.684 -0.930 1.00 0.00 H new ATOM 0 HA TYR A 4 13.837 8.004 0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 4 13.660 4.960 0.367 1.00 0.00 H new ATOM 0 HB3 TYR A 4 12.321 6.085 0.473 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.762 7.542 -1.568 1.00 0.00 H new ATOM 0 HD2 TYR A 4 14.466 4.189 -1.750 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.545 7.503 -4.045 1.00 0.00 H new ATOM 0 HE2 TYR A 4 14.259 4.151 -4.228 1.00 0.00 H new ATOM 0 HH TYR A 4 13.317 5.094 -6.034 1.00 0.00 H new ATOM 76 N VAL A 5 15.543 7.520 2.577 1.00 0.00 N ATOM 77 CA VAL A 5 15.743 7.661 4.038 1.00 0.00 C ATOM 78 C VAL A 5 14.770 8.655 4.688 1.00 0.00 C ATOM 79 O VAL A 5 14.332 8.431 5.815 1.00 0.00 O ATOM 80 CB VAL A 5 17.198 8.010 4.415 1.00 0.00 C ATOM 81 CG1 VAL A 5 18.170 6.937 3.913 1.00 0.00 C ATOM 82 CG2 VAL A 5 17.657 9.389 3.918 1.00 0.00 C ATOM 0 H VAL A 5 16.365 7.763 2.024 1.00 0.00 H new ATOM 0 HA VAL A 5 15.522 6.673 4.442 1.00 0.00 H new ATOM 0 HB VAL A 5 17.210 8.045 5.504 1.00 0.00 H new ATOM 0 HG11 VAL A 5 19.188 7.209 4.193 1.00 0.00 H new ATOM 0 HG12 VAL A 5 17.915 5.977 4.361 1.00 0.00 H new ATOM 0 HG13 VAL A 5 18.100 6.861 2.828 1.00 0.00 H new ATOM 0 HG21 VAL A 5 18.689 9.560 4.223 1.00 0.00 H new ATOM 0 HG22 VAL A 5 17.589 9.425 2.831 1.00 0.00 H new ATOM 0 HG23 VAL A 5 17.019 10.161 4.348 1.00 0.00 H new ATOM 92 N ALA A 6 14.372 9.714 3.970 1.00 0.00 N ATOM 93 CA ALA A 6 13.368 10.675 4.429 1.00 0.00 C ATOM 94 C ALA A 6 11.975 10.031 4.567 1.00 0.00 C ATOM 95 O ALA A 6 11.346 10.142 5.620 1.00 0.00 O ATOM 96 CB ALA A 6 13.353 11.865 3.460 1.00 0.00 C ATOM 0 H ALA A 6 14.744 9.927 3.044 1.00 0.00 H new ATOM 0 HA ALA A 6 13.634 11.024 5.427 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.609 12.592 3.788 1.00 0.00 H new ATOM 0 HB2 ALA A 6 14.337 12.334 3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 6 13.102 11.516 2.458 1.00 0.00 H new ATOM 102 N LEU A 7 11.523 9.284 3.551 1.00 0.00 N ATOM 103 CA LEU A 7 10.275 8.506 3.595 1.00 0.00 C ATOM 104 C LEU A 7 10.300 7.523 4.782 1.00 0.00 C ATOM 105 O LEU A 7 9.355 7.441 5.565 1.00 0.00 O ATOM 106 CB LEU A 7 10.101 7.794 2.234 1.00 0.00 C ATOM 107 CG LEU A 7 8.663 7.396 1.842 1.00 0.00 C ATOM 108 CD1 LEU A 7 8.695 6.764 0.449 1.00 0.00 C ATOM 109 CD2 LEU A 7 7.999 6.391 2.784 1.00 0.00 C ATOM 0 H LEU A 7 12.019 9.201 2.664 1.00 0.00 H new ATOM 0 HA LEU A 7 9.416 9.157 3.755 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.499 8.445 1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.714 6.893 2.240 1.00 0.00 H new ATOM 0 HG LEU A 7 8.077 8.314 1.888 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.685 6.477 0.157 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.089 7.484 -0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.333 5.881 0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.992 6.171 2.430 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.585 5.472 2.807 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.946 6.813 3.788 1.00 0.00 H new ATOM 121 N THR A 8 11.431 6.842 4.968 1.00 0.00 N ATOM 122 CA THR A 8 11.668 5.872 6.052 1.00 0.00 C ATOM 123 C THR A 8 11.626 6.493 7.463 1.00 0.00 C ATOM 124 O THR A 8 11.351 5.776 8.426 1.00 0.00 O ATOM 125 CB THR A 8 12.997 5.123 5.816 1.00 0.00 C ATOM 126 OG1 THR A 8 13.034 4.578 4.509 1.00 0.00 O ATOM 127 CG2 THR A 8 13.215 3.930 6.749 1.00 0.00 C ATOM 0 H THR A 8 12.237 6.949 4.352 1.00 0.00 H new ATOM 0 HA THR A 8 10.840 5.164 6.019 1.00 0.00 H new ATOM 0 HB THR A 8 13.765 5.876 5.993 1.00 0.00 H new ATOM 0 HG1 THR A 8 13.177 5.297 3.859 1.00 0.00 H new ATOM 0 HG21 THR A 8 14.170 3.458 6.519 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.220 4.273 7.784 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.411 3.208 6.610 1.00 0.00 H new ATOM 135 N ALA A 9 11.830 7.812 7.610 1.00 0.00 N ATOM 136 CA ALA A 9 12.009 8.473 8.909 1.00 0.00 C ATOM 137 C ALA A 9 11.003 9.611 9.179 1.00 0.00 C ATOM 138 O ALA A 9 10.162 9.473 10.069 1.00 0.00 O ATOM 139 CB ALA A 9 13.465 8.954 9.006 1.00 0.00 C ATOM 0 H ALA A 9 11.875 8.455 6.820 1.00 0.00 H new ATOM 0 HA ALA A 9 11.799 7.745 9.693 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.622 9.449 9.964 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.137 8.099 8.925 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.671 9.655 8.197 1.00 0.00 H new ATOM 145 N VAL A 10 11.030 10.712 8.415 1.00 0.00 N ATOM 146 CA VAL A 10 10.111 11.860 8.610 1.00 0.00 C ATOM 147 C VAL A 10 8.689 11.609 8.083 1.00 0.00 C ATOM 148 O VAL A 10 7.772 12.361 8.420 1.00 0.00 O ATOM 149 CB VAL A 10 10.677 13.187 8.059 1.00 0.00 C ATOM 150 CG1 VAL A 10 11.935 13.601 8.833 1.00 0.00 C ATOM 151 CG2 VAL A 10 11.015 13.162 6.564 1.00 0.00 C ATOM 0 H VAL A 10 11.685 10.839 7.644 1.00 0.00 H new ATOM 0 HA VAL A 10 10.032 11.961 9.692 1.00 0.00 H new ATOM 0 HB VAL A 10 9.873 13.910 8.195 1.00 0.00 H new ATOM 0 HG11 VAL A 10 12.318 14.538 8.430 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.687 13.734 9.886 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.695 12.826 8.734 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.406 14.134 6.263 1.00 0.00 H new ATOM 0 HG22 VAL A 10 11.765 12.394 6.373 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.115 12.940 5.991 1.00 0.00 H new HETATM 161 N NLE A 11 8.486 10.515 7.336 1.00 0.00 N HETATM 162 CA NLE A 11 7.171 9.957 6.969 1.00 0.00 C HETATM 163 C NLE A 11 6.971 8.532 7.534 1.00 0.00 C HETATM 164 O NLE A 11 6.107 7.793 7.062 1.00 0.00 O HETATM 165 CB NLE A 11 6.960 10.000 5.443 1.00 0.00 C HETATM 166 CG NLE A 11 7.096 11.406 4.832 1.00 0.00 C HETATM 167 CD NLE A 11 6.944 11.419 3.301 1.00 0.00 C HETATM 168 CE NLE A 11 5.561 10.980 2.808 1.00 0.00 C HETATM 0 HG3 NLE A 11 6.343 12.060 5.271 1.00 0.00 H new HETATM 0 HG2 NLE A 11 8.070 11.818 5.097 1.00 0.00 H new HETATM 0 HE3 NLE A 11 5.362 9.962 3.142 1.00 0.00 H new HETATM 0 HE2 NLE A 11 4.801 11.649 3.212 1.00 0.00 H new HETATM 0 HE1 NLE A 11 5.535 11.016 1.719 1.00 0.00 H new HETATM 0 HD3 NLE A 11 7.146 12.425 2.935 1.00 0.00 H new HETATM 0 HD2 NLE A 11 7.698 10.764 2.866 1.00 0.00 H new HETATM 0 HB3 NLE A 11 7.683 9.337 4.968 1.00 0.00 H new HETATM 0 HB2 NLE A 11 5.969 9.609 5.212 1.00 0.00 H new HETATM 0 HA NLE A 11 6.408 10.586 7.428 1.00 0.00 H new ATOM 180 N VAL A 12 7.766 8.151 8.548 1.00 0.00 N ATOM 181 CA VAL A 12 7.718 6.886 9.317 1.00 0.00 C ATOM 182 C VAL A 12 7.452 5.611 8.490 1.00 0.00 C ATOM 183 O VAL A 12 6.736 4.704 8.923 1.00 0.00 O ATOM 184 CB VAL A 12 6.810 7.008 10.566 1.00 0.00 C ATOM 185 CG1 VAL A 12 7.350 8.069 11.533 1.00 0.00 C ATOM 186 CG2 VAL A 12 5.345 7.344 10.254 1.00 0.00 C ATOM 0 H VAL A 12 8.515 8.760 8.879 1.00 0.00 H new ATOM 0 HA VAL A 12 8.739 6.736 9.667 1.00 0.00 H new ATOM 0 HB VAL A 12 6.829 6.016 11.018 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.695 8.136 12.402 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.353 7.791 11.855 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.385 9.035 11.030 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.781 7.411 11.184 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.294 8.298 9.730 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.918 6.562 9.626 1.00 0.00 H new ATOM 196 N ALA A 13 8.038 5.536 7.290 1.00 0.00 N ATOM 197 CA ALA A 13 7.871 4.452 6.317 1.00 0.00 C ATOM 198 C ALA A 13 6.401 4.156 5.938 1.00 0.00 C ATOM 199 O ALA A 13 6.029 2.998 5.748 1.00 0.00 O ATOM 200 CB ALA A 13 8.663 3.217 6.787 1.00 0.00 C ATOM 0 H ALA A 13 8.671 6.263 6.956 1.00 0.00 H new ATOM 0 HA ALA A 13 8.293 4.784 5.369 1.00 0.00 H new ATOM 0 HB1 ALA A 13 8.540 2.410 6.065 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.719 3.472 6.870 1.00 0.00 H new ATOM 0 HB3 ALA A 13 8.290 2.894 7.759 1.00 0.00 H new ATOM 206 N VAL A 14 5.554 5.190 5.814 1.00 0.00 N ATOM 207 CA VAL A 14 4.114 5.093 5.467 1.00 0.00 C ATOM 208 C VAL A 14 3.795 4.153 4.289 1.00 0.00 C ATOM 209 O VAL A 14 2.775 3.462 4.309 1.00 0.00 O ATOM 210 CB VAL A 14 3.512 6.502 5.265 1.00 0.00 C ATOM 211 CG1 VAL A 14 4.101 7.253 4.062 1.00 0.00 C ATOM 212 CG2 VAL A 14 1.986 6.470 5.131 1.00 0.00 C ATOM 0 H VAL A 14 5.857 6.154 5.956 1.00 0.00 H new ATOM 0 HA VAL A 14 3.631 4.619 6.322 1.00 0.00 H new ATOM 0 HB VAL A 14 3.785 7.044 6.170 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.633 8.234 3.981 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.176 7.374 4.199 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.913 6.685 3.151 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.612 7.484 4.991 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.709 5.859 4.272 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.550 6.044 6.035 1.00 0.00 H new ATOM 222 N ALA A 15 4.693 4.053 3.302 1.00 0.00 N ATOM 223 CA ALA A 15 4.580 3.142 2.160 1.00 0.00 C ATOM 224 C ALA A 15 4.448 1.648 2.546 1.00 0.00 C ATOM 225 O ALA A 15 3.793 0.892 1.828 1.00 0.00 O ATOM 226 CB ALA A 15 5.784 3.375 1.241 1.00 0.00 C ATOM 0 H ALA A 15 5.541 4.619 3.276 1.00 0.00 H new ATOM 0 HA ALA A 15 3.647 3.371 1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.721 2.706 0.382 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.784 4.409 0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.704 3.175 1.790 1.00 0.00 H new ATOM 232 N LEU A 16 5.012 1.221 3.685 1.00 0.00 N ATOM 233 CA LEU A 16 4.869 -0.137 4.231 1.00 0.00 C ATOM 234 C LEU A 16 3.402 -0.456 4.561 1.00 0.00 C ATOM 235 O LEU A 16 2.858 -1.470 4.121 1.00 0.00 O ATOM 236 CB LEU A 16 5.757 -0.240 5.490 1.00 0.00 C ATOM 237 CG LEU A 16 5.707 -1.591 6.228 1.00 0.00 C ATOM 238 CD1 LEU A 16 6.248 -2.739 5.375 1.00 0.00 C ATOM 239 CD2 LEU A 16 6.535 -1.504 7.510 1.00 0.00 C ATOM 0 H LEU A 16 5.594 1.824 4.266 1.00 0.00 H new ATOM 0 HA LEU A 16 5.187 -0.869 3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.789 -0.041 5.202 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.463 0.546 6.186 1.00 0.00 H new ATOM 0 HG LEU A 16 4.660 -1.798 6.452 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.191 -3.670 5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.653 -2.829 4.466 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.286 -2.538 5.110 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.499 -2.460 8.032 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.569 -1.265 7.260 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.128 -0.724 8.154 1.00 0.00 H new ATOM 251 N TYR A 17 2.753 0.435 5.312 1.00 0.00 N ATOM 252 CA TYR A 17 1.353 0.300 5.721 1.00 0.00 C ATOM 253 C TYR A 17 0.390 0.482 4.540 1.00 0.00 C ATOM 254 O TYR A 17 -0.621 -0.216 4.461 1.00 0.00 O ATOM 255 CB TYR A 17 1.057 1.307 6.843 1.00 0.00 C ATOM 256 CG TYR A 17 2.006 1.193 8.025 1.00 0.00 C ATOM 257 CD1 TYR A 17 1.818 0.185 8.990 1.00 0.00 C ATOM 258 CD2 TYR A 17 3.102 2.072 8.135 1.00 0.00 C ATOM 259 CE1 TYR A 17 2.721 0.060 10.065 1.00 0.00 C ATOM 260 CE2 TYR A 17 4.006 1.954 9.207 1.00 0.00 C ATOM 261 CZ TYR A 17 3.816 0.945 10.178 1.00 0.00 C ATOM 262 OH TYR A 17 4.681 0.822 11.222 1.00 0.00 O ATOM 0 H TYR A 17 3.193 1.287 5.660 1.00 0.00 H new ATOM 0 HA TYR A 17 1.194 -0.712 6.093 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.113 2.317 6.438 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.035 1.160 7.192 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.981 -0.493 8.906 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.249 2.841 7.392 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.575 -0.714 10.804 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.842 2.632 9.287 1.00 0.00 H new ATOM 0 HH TYR A 17 5.378 1.507 11.151 1.00 0.00 H new ATOM 272 N ALA A 18 0.733 1.359 3.586 1.00 0.00 N ATOM 273 CA ALA A 18 0.012 1.498 2.321 1.00 0.00 C ATOM 274 C ALA A 18 0.055 0.199 1.494 1.00 0.00 C ATOM 275 O ALA A 18 -0.997 -0.324 1.132 1.00 0.00 O ATOM 276 CB ALA A 18 0.581 2.692 1.545 1.00 0.00 C ATOM 0 H ALA A 18 1.525 1.995 3.675 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.041 1.686 2.531 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.047 2.800 0.601 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.461 3.600 2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.640 2.525 1.346 1.00 0.00 H new ATOM 282 N TYR A 19 1.236 -0.391 1.262 1.00 0.00 N ATOM 283 CA TYR A 19 1.365 -1.699 0.596 1.00 0.00 C ATOM 284 C TYR A 19 0.578 -2.798 1.334 1.00 0.00 C ATOM 285 O TYR A 19 -0.090 -3.618 0.703 1.00 0.00 O ATOM 286 CB TYR A 19 2.851 -2.067 0.465 1.00 0.00 C ATOM 287 CG TYR A 19 3.110 -3.306 -0.376 1.00 0.00 C ATOM 288 CD1 TYR A 19 3.133 -4.583 0.223 1.00 0.00 C ATOM 289 CD2 TYR A 19 3.328 -3.179 -1.763 1.00 0.00 C ATOM 290 CE1 TYR A 19 3.368 -5.728 -0.564 1.00 0.00 C ATOM 291 CE2 TYR A 19 3.569 -4.321 -2.550 1.00 0.00 C ATOM 292 CZ TYR A 19 3.587 -5.601 -1.952 1.00 0.00 C ATOM 293 OH TYR A 19 3.811 -6.712 -2.706 1.00 0.00 O ATOM 0 H TYR A 19 2.129 0.023 1.530 1.00 0.00 H new ATOM 0 HA TYR A 19 0.931 -1.622 -0.401 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.386 -1.225 0.026 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.265 -2.224 1.461 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.970 -4.683 1.286 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.310 -2.202 -2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.381 -6.705 -0.104 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.740 -4.219 -3.611 1.00 0.00 H new ATOM 0 HH TYR A 19 3.942 -6.451 -3.642 1.00 0.00 H new ATOM 303 N GLY A 20 0.562 -2.750 2.669 1.00 0.00 N ATOM 304 CA GLY A 20 -0.201 -3.646 3.545 1.00 0.00 C ATOM 305 C GLY A 20 -1.734 -3.569 3.454 1.00 0.00 C ATOM 306 O GLY A 20 -2.403 -4.316 4.170 1.00 0.00 O ATOM 0 H GLY A 20 1.101 -2.059 3.191 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.101 -4.671 3.328 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.088 -3.440 4.576 1.00 0.00 H new ATOM 310 N LEU A 21 -2.298 -2.713 2.587 1.00 0.00 N ATOM 311 CA LEU A 21 -3.737 -2.673 2.267 1.00 0.00 C ATOM 312 C LEU A 21 -4.065 -2.367 0.787 1.00 0.00 C ATOM 313 O LEU A 21 -5.161 -2.691 0.326 1.00 0.00 O ATOM 314 CB LEU A 21 -4.449 -1.732 3.261 1.00 0.00 C ATOM 315 CG LEU A 21 -4.112 -0.229 3.154 1.00 0.00 C ATOM 316 CD1 LEU A 21 -5.058 0.508 2.201 1.00 0.00 C ATOM 317 CD2 LEU A 21 -4.246 0.434 4.526 1.00 0.00 C ATOM 0 H LEU A 21 -1.757 -2.014 2.078 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.128 -3.683 2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.525 -1.850 3.131 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.212 -2.063 4.272 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.092 -0.164 2.774 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.783 1.562 2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.983 0.072 1.205 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.082 0.415 2.561 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.007 1.494 4.443 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.268 0.320 4.887 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.559 -0.039 5.227 1.00 0.00 H new HETATM 329 N ABA A 22 -3.124 -1.802 0.024 1.00 0.00 N HETATM 330 CA ABA A 22 -3.221 -1.603 -1.430 1.00 0.00 C HETATM 331 C ABA A 22 -2.703 -2.810 -2.236 1.00 0.00 C HETATM 332 O ABA A 22 -2.993 -2.917 -3.429 1.00 0.00 O HETATM 333 CB ABA A 22 -2.449 -0.335 -1.839 1.00 0.00 C HETATM 334 CG ABA A 22 -3.045 0.947 -1.241 1.00 0.00 C HETATM 0 HG3 ABA A 22 -3.026 0.884 -0.153 1.00 0.00 H new HETATM 0 HG2 ABA A 22 -4.075 1.062 -1.580 1.00 0.00 H new HETATM 0 HG1 ABA A 22 -2.458 1.807 -1.565 1.00 0.00 H new HETATM 0 HB3 ABA A 22 -2.443 -0.254 -2.926 1.00 0.00 H new HETATM 0 HB2 ABA A 22 -1.411 -0.430 -1.521 1.00 0.00 H new HETATM 0 HA ABA A 22 -4.280 -1.492 -1.664 1.00 0.00 H new ATOM 342 N PHE A 23 -1.972 -3.733 -1.595 1.00 0.00 N ATOM 343 CA PHE A 23 -1.420 -4.946 -2.214 1.00 0.00 C ATOM 344 C PHE A 23 -1.624 -6.193 -1.341 1.00 0.00 C ATOM 345 O PHE A 23 -2.164 -7.185 -1.832 1.00 0.00 O ATOM 346 CB PHE A 23 0.074 -4.738 -2.529 1.00 0.00 C ATOM 347 CG PHE A 23 0.404 -4.705 -4.009 1.00 0.00 C ATOM 348 CD1 PHE A 23 0.369 -5.896 -4.760 1.00 0.00 C ATOM 349 CD2 PHE A 23 0.767 -3.496 -4.633 1.00 0.00 C ATOM 350 CE1 PHE A 23 0.702 -5.880 -6.127 1.00 0.00 C ATOM 351 CE2 PHE A 23 1.101 -3.480 -6.000 1.00 0.00 C ATOM 352 CZ PHE A 23 1.069 -4.672 -6.747 1.00 0.00 C ATOM 0 H PHE A 23 -1.742 -3.654 -0.604 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.965 -5.121 -3.142 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.402 -3.803 -2.075 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.647 -5.538 -2.059 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.086 -6.824 -4.285 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.789 -2.580 -4.062 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.676 -6.795 -6.700 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.382 -2.552 -6.476 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.326 -4.659 -7.796 1.00 0.00 H new ATOM 362 N ARG A 24 -1.242 -6.139 -0.052 1.00 0.00 N ATOM 363 CA ARG A 24 -1.328 -7.226 0.959 1.00 0.00 C ATOM 364 C ARG A 24 -0.955 -8.635 0.449 1.00 0.00 C ATOM 365 O ARG A 24 -1.526 -9.642 0.869 1.00 0.00 O ATOM 366 CB ARG A 24 -2.652 -7.123 1.757 1.00 0.00 C ATOM 367 CG ARG A 24 -3.977 -7.024 0.979 1.00 0.00 C ATOM 368 CD ARG A 24 -4.408 -8.310 0.266 1.00 0.00 C ATOM 369 NE ARG A 24 -5.691 -8.114 -0.441 1.00 0.00 N ATOM 370 CZ ARG A 24 -5.878 -7.761 -1.698 1.00 0.00 C ATOM 371 NH1 ARG A 24 -4.901 -7.537 -2.531 1.00 0.00 N ATOM 372 NH2 ARG A 24 -7.095 -7.620 -2.128 1.00 0.00 N ATOM 0 H ARG A 24 -0.840 -5.288 0.342 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.524 -7.060 1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.715 -7.995 2.408 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.582 -6.248 2.403 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.766 -6.728 1.671 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.888 -6.229 0.239 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.639 -8.612 -0.445 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.507 -9.118 0.991 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.535 -8.271 0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.934 -7.633 -2.221 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.103 -7.266 -3.493 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.881 -7.782 -1.498 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.266 -7.348 -3.096 1.00 0.00 H new ATOM 386 N LEU A 25 0.011 -8.694 -0.474 1.00 0.00 N ATOM 387 CA LEU A 25 0.430 -9.894 -1.215 1.00 0.00 C ATOM 388 C LEU A 25 1.216 -10.915 -0.364 1.00 0.00 C ATOM 389 O LEU A 25 1.256 -12.102 -0.692 1.00 0.00 O ATOM 390 CB LEU A 25 1.271 -9.404 -2.412 1.00 0.00 C ATOM 391 CG LEU A 25 1.655 -10.472 -3.456 1.00 0.00 C ATOM 392 CD1 LEU A 25 0.429 -11.097 -4.126 1.00 0.00 C ATOM 393 CD2 LEU A 25 2.513 -9.828 -4.546 1.00 0.00 C ATOM 0 H LEU A 25 0.549 -7.869 -0.739 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.458 -10.439 -1.537 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.718 -8.613 -2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.187 -8.956 -2.027 1.00 0.00 H new ATOM 0 HG LEU A 25 2.199 -11.256 -2.930 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.752 -11.843 -4.853 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.195 -11.573 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.144 -10.321 -4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.786 -10.580 -5.286 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.948 -9.031 -5.030 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.417 -9.413 -4.100 1.00 0.00 H new HETATM 405 N NLE A 26 1.833 -10.453 0.727 1.00 0.00 N HETATM 406 CA NLE A 26 2.695 -11.213 1.642 1.00 0.00 C HETATM 407 C NLE A 26 2.542 -10.699 3.083 1.00 0.00 C HETATM 408 O NLE A 26 2.158 -9.547 3.293 1.00 0.00 O HETATM 409 CB NLE A 26 4.157 -11.129 1.157 1.00 0.00 C HETATM 410 CG NLE A 26 4.722 -9.693 1.103 1.00 0.00 C HETATM 411 CD NLE A 26 6.174 -9.620 0.606 1.00 0.00 C HETATM 412 CE NLE A 26 6.334 -9.998 -0.871 1.00 0.00 C HETATM 0 HG3 NLE A 26 4.093 -9.089 0.450 1.00 0.00 H new HETATM 0 HG2 NLE A 26 4.665 -9.252 2.098 1.00 0.00 H new HETATM 0 HE3 NLE A 26 5.988 -11.020 -1.025 1.00 0.00 H new HETATM 0 HE2 NLE A 26 5.744 -9.319 -1.486 1.00 0.00 H new HETATM 0 HE1 NLE A 26 7.384 -9.924 -1.154 1.00 0.00 H new HETATM 0 HD3 NLE A 26 6.551 -8.608 0.757 1.00 0.00 H new HETATM 0 HD2 NLE A 26 6.791 -10.284 1.212 1.00 0.00 H new HETATM 0 HB3 NLE A 26 4.783 -11.729 1.817 1.00 0.00 H new HETATM 0 HB2 NLE A 26 4.225 -11.572 0.164 1.00 0.00 H new HETATM 0 HA NLE A 26 2.393 -12.260 1.642 1.00 0.00 H new HETATM 0 H NLE A 26 1.245 -9.701 1.087 1.00 0.00 H new ATOM 424 N GLY A 27 2.838 -11.550 4.072 1.00 0.00 N ATOM 425 CA GLY A 27 2.513 -11.276 5.481 1.00 0.00 C ATOM 426 C GLY A 27 3.404 -11.930 6.545 1.00 0.00 C ATOM 427 O GLY A 27 3.110 -11.807 7.735 1.00 0.00 O ATOM 0 H GLY A 27 3.307 -12.443 3.922 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.544 -10.197 5.631 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.486 -11.594 5.659 1.00 0.00 H new ATOM 431 N ALA A 28 4.492 -12.604 6.157 1.00 0.00 N ATOM 432 CA ALA A 28 5.436 -13.224 7.096 1.00 0.00 C ATOM 433 C ALA A 28 6.254 -12.207 7.929 1.00 0.00 C ATOM 434 O ALA A 28 6.764 -12.558 8.999 1.00 0.00 O ATOM 435 CB ALA A 28 6.363 -14.151 6.298 1.00 0.00 C ATOM 0 H ALA A 28 4.745 -12.736 5.178 1.00 0.00 H new ATOM 0 HA ALA A 28 4.858 -13.785 7.830 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.075 -14.624 6.975 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.770 -14.918 5.801 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.904 -13.570 5.551 1.00 0.00 H new ATOM 441 N SER A 29 6.376 -10.958 7.454 1.00 0.00 N ATOM 442 CA SER A 29 7.291 -9.934 7.999 1.00 0.00 C ATOM 443 C SER A 29 6.731 -8.496 7.960 1.00 0.00 C ATOM 444 O SER A 29 7.492 -7.535 8.103 1.00 0.00 O ATOM 445 CB SER A 29 8.632 -9.983 7.239 1.00 0.00 C ATOM 446 OG SER A 29 9.207 -11.283 7.230 1.00 0.00 O ATOM 0 H SER A 29 5.830 -10.620 6.661 1.00 0.00 H new ATOM 0 HA SER A 29 7.425 -10.179 9.053 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.476 -9.651 6.212 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.331 -9.283 7.697 1.00 0.00 H new ATOM 0 HG SER A 29 10.053 -11.263 6.736 1.00 0.00 H new ATOM 452 N GLY A 30 5.420 -8.311 7.748 1.00 0.00 N ATOM 453 CA GLY A 30 4.804 -6.980 7.616 1.00 0.00 C ATOM 454 C GLY A 30 3.265 -6.968 7.578 1.00 0.00 C ATOM 455 O GLY A 30 2.632 -8.033 7.598 1.00 0.00 O ATOM 0 H GLY A 30 4.755 -9.080 7.663 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.135 -6.360 8.449 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.177 -6.514 6.704 1.00 0.00 H new ATOM 459 N PRO A 31 2.644 -5.770 7.535 1.00 0.00 N ATOM 460 CA PRO A 31 1.192 -5.601 7.595 1.00 0.00 C ATOM 461 C PRO A 31 0.491 -6.219 6.376 1.00 0.00 C ATOM 462 O PRO A 31 0.930 -6.048 5.238 1.00 0.00 O ATOM 463 CB PRO A 31 0.956 -4.087 7.696 1.00 0.00 C ATOM 464 CG PRO A 31 2.204 -3.475 7.065 1.00 0.00 C ATOM 465 CD PRO A 31 3.302 -4.473 7.428 1.00 0.00 C ATOM 0 HA PRO A 31 0.766 -6.123 8.452 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.053 -3.788 7.165 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.836 -3.770 8.732 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.098 -3.367 5.986 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.413 -2.483 7.465 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.080 -4.492 6.665 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.783 -4.200 8.367 1.00 0.00 H new ATOM 473 N ASN A 32 -0.601 -6.952 6.624 1.00 0.00 N ATOM 474 CA ASN A 32 -1.336 -7.716 5.600 1.00 0.00 C ATOM 475 C ASN A 32 -2.824 -7.976 5.946 1.00 0.00 C ATOM 476 O ASN A 32 -3.481 -8.782 5.284 1.00 0.00 O ATOM 477 CB ASN A 32 -0.568 -9.029 5.338 1.00 0.00 C ATOM 478 CG ASN A 32 -0.569 -9.997 6.511 1.00 0.00 C ATOM 479 OD1 ASN A 32 -1.356 -10.929 6.585 1.00 0.00 O ATOM 480 ND2 ASN A 32 0.320 -9.827 7.465 1.00 0.00 N ATOM 0 H ASN A 32 -1.008 -7.034 7.556 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.380 -7.111 4.694 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -1.005 -9.525 4.471 1.00 0.00 H new ATOM 0 HB3 ASN A 32 0.464 -8.788 5.081 1.00 0.00 H new ATOM 0 HD21 ASN A 32 0.348 -10.470 8.257 1.00 0.00 H new ATOM 0 HD22 ASN A 32 0.982 -9.052 7.413 1.00 0.00 H new ATOM 487 N LYS A 33 -3.362 -7.317 6.986 1.00 0.00 N ATOM 488 CA LYS A 33 -4.666 -7.632 7.618 1.00 0.00 C ATOM 489 C LYS A 33 -5.752 -6.572 7.359 1.00 0.00 C ATOM 490 O LYS A 33 -6.763 -6.524 8.063 1.00 0.00 O ATOM 491 CB LYS A 33 -4.455 -7.901 9.126 1.00 0.00 C ATOM 492 CG LYS A 33 -3.456 -9.023 9.461 1.00 0.00 C ATOM 493 CD LYS A 33 -3.822 -10.373 8.827 1.00 0.00 C ATOM 494 CE LYS A 33 -2.857 -11.463 9.306 1.00 0.00 C ATOM 495 NZ LYS A 33 -2.954 -12.673 8.450 1.00 0.00 N ATOM 0 H LYS A 33 -2.892 -6.526 7.427 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.052 -8.535 7.145 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.113 -6.980 9.598 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.418 -8.149 9.572 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.463 -8.728 9.123 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.402 -9.141 10.543 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.845 -10.641 9.091 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.783 -10.295 7.740 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.836 -11.082 9.290 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.083 -11.725 10.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.525 -13.482 8.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.954 -12.879 8.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.451 -12.506 7.555 1.00 0.00 H new ATOM 509 N LYS A 34 -5.547 -5.728 6.342 1.00 0.00 N ATOM 510 CA LYS A 34 -6.461 -4.674 5.867 1.00 0.00 C ATOM 511 C LYS A 34 -6.530 -4.679 4.336 1.00 0.00 C ATOM 512 O LYS A 34 -5.680 -5.269 3.671 1.00 0.00 O ATOM 513 CB LYS A 34 -5.987 -3.302 6.392 1.00 0.00 C ATOM 514 CG LYS A 34 -6.193 -3.132 7.905 1.00 0.00 C ATOM 515 CD LYS A 34 -5.745 -1.736 8.363 1.00 0.00 C ATOM 516 CE LYS A 34 -6.046 -1.473 9.846 1.00 0.00 C ATOM 517 NZ LYS A 34 -5.239 -2.329 10.758 1.00 0.00 N ATOM 0 H LYS A 34 -4.688 -5.761 5.793 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.463 -4.868 6.249 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.930 -3.176 6.159 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.525 -2.513 5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.244 -3.281 8.152 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.628 -3.894 8.441 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.674 -1.627 8.189 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.245 -0.981 7.756 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.851 -0.425 10.071 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.105 -1.648 10.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.482 -2.110 11.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.443 -3.330 10.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.227 -2.145 10.602 1.00 0.00 H new ATOM 531 N GLU A 35 -7.528 -3.998 3.779 1.00 0.00 N ATOM 532 CA GLU A 35 -7.723 -3.806 2.333 1.00 0.00 C ATOM 533 C GLU A 35 -8.228 -2.382 2.044 1.00 0.00 C ATOM 534 O GLU A 35 -8.752 -1.707 2.936 1.00 0.00 O ATOM 535 CB GLU A 35 -8.715 -4.841 1.767 1.00 0.00 C ATOM 536 CG GLU A 35 -8.240 -6.293 1.926 1.00 0.00 C ATOM 537 CD GLU A 35 -9.128 -7.272 1.138 1.00 0.00 C ATOM 538 OE1 GLU A 35 -8.624 -7.876 0.158 1.00 0.00 O ATOM 539 OE2 GLU A 35 -10.317 -7.456 1.497 1.00 0.00 O ATOM 0 H GLU A 35 -8.253 -3.546 4.337 1.00 0.00 H new ATOM 0 HA GLU A 35 -6.760 -3.948 1.843 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.676 -4.724 2.268 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.880 -4.634 0.710 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.209 -6.379 1.581 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.247 -6.565 2.982 1.00 0.00 H new ATOM 546 N SER A 36 -8.076 -1.917 0.801 1.00 0.00 N ATOM 547 CA SER A 36 -8.506 -0.580 0.357 1.00 0.00 C ATOM 548 C SER A 36 -10.030 -0.391 0.435 1.00 0.00 C ATOM 549 O SER A 36 -10.795 -1.316 0.144 1.00 0.00 O ATOM 550 CB SER A 36 -8.036 -0.329 -1.080 1.00 0.00 C ATOM 551 OG SER A 36 -6.619 -0.329 -1.144 1.00 0.00 O ATOM 0 H SER A 36 -7.643 -2.466 0.058 1.00 0.00 H new ATOM 0 HA SER A 36 -8.051 0.141 1.036 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.436 -1.099 -1.740 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.422 0.627 -1.434 1.00 0.00 H new ATOM 0 HG SER A 36 -6.276 -1.179 -0.796 1.00 0.00 H new ATOM 557 N ARG A 37 -10.472 0.826 0.789 1.00 0.00 N ATOM 558 CA ARG A 37 -11.884 1.225 0.999 1.00 0.00 C ATOM 559 C ARG A 37 -12.191 2.579 0.330 1.00 0.00 C ATOM 560 O ARG A 37 -11.285 3.255 -0.163 1.00 0.00 O ATOM 561 CB ARG A 37 -12.196 1.302 2.516 1.00 0.00 C ATOM 562 CG ARG A 37 -11.850 0.060 3.357 1.00 0.00 C ATOM 563 CD ARG A 37 -12.637 -1.197 2.968 1.00 0.00 C ATOM 564 NE ARG A 37 -12.134 -2.380 3.697 1.00 0.00 N ATOM 565 CZ ARG A 37 -12.411 -3.647 3.439 1.00 0.00 C ATOM 566 NH1 ARG A 37 -13.215 -4.003 2.477 1.00 0.00 N ATOM 567 NH2 ARG A 37 -11.880 -4.596 4.155 1.00 0.00 N ATOM 0 H ARG A 37 -9.827 1.601 0.946 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.518 0.468 0.537 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.658 2.155 2.931 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.260 1.508 2.635 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -10.784 -0.147 3.259 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.037 0.282 4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.695 -1.052 3.188 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.555 -1.365 1.894 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.507 -2.200 4.482 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.656 -3.293 1.892 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.404 -4.991 2.309 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.246 -4.364 4.920 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.098 -5.571 3.951 1.00 0.00 H new ATOM 581 N GLY A 38 -13.461 2.990 0.339 1.00 0.00 N ATOM 582 CA GLY A 38 -13.922 4.277 -0.202 1.00 0.00 C ATOM 583 C GLY A 38 -15.381 4.609 0.139 1.00 0.00 C ATOM 584 O GLY A 38 -16.079 3.817 0.781 1.00 0.00 O ATOM 0 H GLY A 38 -14.216 2.427 0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -13.280 5.071 0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.806 4.267 -1.286 1.00 0.00 H new ATOM 588 N ARG A 39 -15.839 5.792 -0.300 1.00 0.00 N ATOM 589 CA ARG A 39 -17.174 6.371 -0.007 1.00 0.00 C ATOM 590 C ARG A 39 -17.922 6.880 -1.258 1.00 0.00 C ATOM 591 O ARG A 39 -18.926 7.586 -1.139 1.00 0.00 O ATOM 592 CB ARG A 39 -17.020 7.475 1.066 1.00 0.00 C ATOM 593 CG ARG A 39 -16.694 6.910 2.458 1.00 0.00 C ATOM 594 CD ARG A 39 -16.590 8.038 3.492 1.00 0.00 C ATOM 595 NE ARG A 39 -16.471 7.503 4.865 1.00 0.00 N ATOM 596 CZ ARG A 39 -16.280 8.201 5.971 1.00 0.00 C ATOM 597 NH1 ARG A 39 -16.120 9.496 5.957 1.00 0.00 N ATOM 598 NH2 ARG A 39 -16.249 7.605 7.128 1.00 0.00 N ATOM 0 H ARG A 39 -15.273 6.400 -0.892 1.00 0.00 H new ATOM 0 HA ARG A 39 -17.805 5.570 0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -16.230 8.162 0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -17.942 8.054 1.120 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -17.468 6.204 2.760 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -15.755 6.357 2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -15.725 8.661 3.267 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -17.470 8.678 3.424 1.00 0.00 H new ATOM 0 HE ARG A 39 -16.544 6.491 4.970 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -16.140 10.003 5.072 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -15.975 10.001 6.831 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -16.372 6.594 7.184 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -16.101 8.149 7.978 1.00 0.00 H new ATOM 612 N GLY A 40 -17.454 6.523 -2.459 1.00 0.00 N ATOM 613 CA GLY A 40 -18.099 6.876 -3.735 1.00 0.00 C ATOM 614 C GLY A 40 -17.298 6.515 -4.995 1.00 0.00 C ATOM 615 O GLY A 40 -17.874 6.281 -6.058 1.00 0.00 O ATOM 0 H GLY A 40 -16.604 5.972 -2.577 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -19.067 6.378 -3.784 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -18.292 7.949 -3.742 1.00 0.00 H new HETATM 619 N NH2 A 41 -15.974 6.422 -4.910 1.00 0.00 N TER 622 NH2 A 41