USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=8 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= 0.475 K(o=0.97,f=-2.9) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -166:sc= 0.491 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 147:sc= 0.0139 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 82:sc= 0.0154 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 107:sc= 0.0547 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 17.864 8.667 -7.265 1.00 0.00 N ATOM 2 CA VAL A 1 17.462 8.181 -5.912 1.00 0.00 C ATOM 3 C VAL A 1 18.241 8.890 -4.800 1.00 0.00 C ATOM 4 O VAL A 1 19.386 9.294 -4.999 1.00 0.00 O ATOM 5 CB VAL A 1 17.588 6.646 -5.743 1.00 0.00 C ATOM 6 CG1 VAL A 1 16.470 5.909 -6.488 1.00 0.00 C ATOM 7 CG2 VAL A 1 18.941 6.064 -6.181 1.00 0.00 C ATOM 0 H1 VAL A 1 17.796 7.886 -7.949 1.00 0.00 H new ATOM 0 H2 VAL A 1 17.233 9.440 -7.558 1.00 0.00 H new ATOM 0 H3 VAL A 1 18.844 9.014 -7.232 1.00 0.00 H new ATOM 0 HA VAL A 1 16.404 8.430 -5.824 1.00 0.00 H new ATOM 0 HB VAL A 1 17.503 6.486 -4.668 1.00 0.00 H new ATOM 0 HG11 VAL A 1 16.587 4.834 -6.349 1.00 0.00 H new ATOM 0 HG12 VAL A 1 15.503 6.222 -6.095 1.00 0.00 H new ATOM 0 HG13 VAL A 1 16.523 6.146 -7.551 1.00 0.00 H new ATOM 0 HG21 VAL A 1 18.940 4.985 -6.028 1.00 0.00 H new ATOM 0 HG22 VAL A 1 19.106 6.280 -7.237 1.00 0.00 H new ATOM 0 HG23 VAL A 1 19.739 6.514 -5.590 1.00 0.00 H new ATOM 19 N VAL A 2 17.635 8.991 -3.609 1.00 0.00 N ATOM 20 CA VAL A 2 18.260 9.474 -2.350 1.00 0.00 C ATOM 21 C VAL A 2 18.127 8.442 -1.211 1.00 0.00 C ATOM 22 O VAL A 2 18.223 8.775 -0.030 1.00 0.00 O ATOM 23 CB VAL A 2 17.713 10.861 -1.935 1.00 0.00 C ATOM 24 CG1 VAL A 2 18.016 11.926 -2.996 1.00 0.00 C ATOM 25 CG2 VAL A 2 16.200 10.861 -1.665 1.00 0.00 C ATOM 0 H VAL A 2 16.657 8.730 -3.481 1.00 0.00 H new ATOM 0 HA VAL A 2 19.325 9.595 -2.547 1.00 0.00 H new ATOM 0 HB VAL A 2 18.227 11.100 -1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.617 12.887 -2.671 1.00 0.00 H new ATOM 0 HG12 VAL A 2 19.094 12.008 -3.132 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.552 11.641 -3.940 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.881 11.863 -1.379 1.00 0.00 H new ATOM 0 HG22 VAL A 2 15.669 10.555 -2.567 1.00 0.00 H new ATOM 0 HG23 VAL A 2 15.974 10.164 -0.858 1.00 0.00 H new ATOM 35 N PHE A 3 17.854 7.183 -1.575 1.00 0.00 N ATOM 36 CA PHE A 3 17.512 6.045 -0.709 1.00 0.00 C ATOM 37 C PHE A 3 16.556 6.369 0.461 1.00 0.00 C ATOM 38 O PHE A 3 16.732 5.914 1.593 1.00 0.00 O ATOM 39 CB PHE A 3 18.778 5.256 -0.329 1.00 0.00 C ATOM 40 CG PHE A 3 18.513 3.767 -0.180 1.00 0.00 C ATOM 41 CD1 PHE A 3 18.463 3.165 1.092 1.00 0.00 C ATOM 42 CD2 PHE A 3 18.282 2.984 -1.329 1.00 0.00 C ATOM 43 CE1 PHE A 3 18.181 1.791 1.212 1.00 0.00 C ATOM 44 CE2 PHE A 3 17.995 1.613 -1.210 1.00 0.00 C ATOM 45 CZ PHE A 3 17.945 1.015 0.062 1.00 0.00 C ATOM 0 H PHE A 3 17.867 6.911 -2.558 1.00 0.00 H new ATOM 0 HA PHE A 3 16.890 5.373 -1.301 1.00 0.00 H new ATOM 0 HB2 PHE A 3 19.541 5.411 -1.091 1.00 0.00 H new ATOM 0 HB3 PHE A 3 19.178 5.646 0.607 1.00 0.00 H new ATOM 0 HD1 PHE A 3 18.641 3.758 1.977 1.00 0.00 H new ATOM 0 HD2 PHE A 3 18.326 3.440 -2.307 1.00 0.00 H new ATOM 0 HE1 PHE A 3 18.146 1.331 2.189 1.00 0.00 H new ATOM 0 HE2 PHE A 3 17.813 1.020 -2.094 1.00 0.00 H new ATOM 0 HZ PHE A 3 17.726 -0.038 0.156 1.00 0.00 H new ATOM 55 N TYR A 4 15.507 7.146 0.153 1.00 0.00 N ATOM 56 CA TYR A 4 14.290 7.313 0.965 1.00 0.00 C ATOM 57 C TYR A 4 14.496 7.919 2.370 1.00 0.00 C ATOM 58 O TYR A 4 13.647 7.753 3.248 1.00 0.00 O ATOM 59 CB TYR A 4 13.512 5.980 0.977 1.00 0.00 C ATOM 60 CG TYR A 4 13.390 5.328 -0.391 1.00 0.00 C ATOM 61 CD1 TYR A 4 12.537 5.888 -1.362 1.00 0.00 C ATOM 62 CD2 TYR A 4 14.186 4.210 -0.714 1.00 0.00 C ATOM 63 CE1 TYR A 4 12.484 5.335 -2.657 1.00 0.00 C ATOM 64 CE2 TYR A 4 14.138 3.657 -2.009 1.00 0.00 C ATOM 65 CZ TYR A 4 13.287 4.221 -2.986 1.00 0.00 C ATOM 66 OH TYR A 4 13.239 3.702 -4.244 1.00 0.00 O ATOM 0 H TYR A 4 15.481 7.699 -0.704 1.00 0.00 H new ATOM 0 HA TYR A 4 13.689 8.084 0.482 1.00 0.00 H new ATOM 0 HB2 TYR A 4 14.008 5.287 1.657 1.00 0.00 H new ATOM 0 HB3 TYR A 4 12.513 6.157 1.375 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.923 6.741 -1.114 1.00 0.00 H new ATOM 0 HD2 TYR A 4 14.834 3.776 0.033 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.828 5.764 -3.400 1.00 0.00 H new ATOM 0 HE2 TYR A 4 14.751 2.803 -2.255 1.00 0.00 H new ATOM 0 HH TYR A 4 13.852 2.940 -4.307 1.00 0.00 H new ATOM 76 N VAL A 5 15.596 8.653 2.586 1.00 0.00 N ATOM 77 CA VAL A 5 15.995 9.241 3.886 1.00 0.00 C ATOM 78 C VAL A 5 14.913 10.070 4.596 1.00 0.00 C ATOM 79 O VAL A 5 14.890 10.099 5.827 1.00 0.00 O ATOM 80 CB VAL A 5 17.290 10.074 3.765 1.00 0.00 C ATOM 81 CG1 VAL A 5 18.500 9.170 3.509 1.00 0.00 C ATOM 82 CG2 VAL A 5 17.226 11.153 2.673 1.00 0.00 C ATOM 0 H VAL A 5 16.259 8.865 1.840 1.00 0.00 H new ATOM 0 HA VAL A 5 16.167 8.369 4.517 1.00 0.00 H new ATOM 0 HB VAL A 5 17.398 10.585 4.722 1.00 0.00 H new ATOM 0 HG11 VAL A 5 19.399 9.780 3.428 1.00 0.00 H new ATOM 0 HG12 VAL A 5 18.611 8.468 4.336 1.00 0.00 H new ATOM 0 HG13 VAL A 5 18.351 8.617 2.581 1.00 0.00 H new ATOM 0 HG21 VAL A 5 18.169 11.699 2.645 1.00 0.00 H new ATOM 0 HG22 VAL A 5 17.050 10.682 1.706 1.00 0.00 H new ATOM 0 HG23 VAL A 5 16.413 11.845 2.893 1.00 0.00 H new ATOM 92 N ALA A 6 13.999 10.711 3.856 1.00 0.00 N ATOM 93 CA ALA A 6 12.852 11.428 4.423 1.00 0.00 C ATOM 94 C ALA A 6 11.613 10.525 4.593 1.00 0.00 C ATOM 95 O ALA A 6 11.003 10.511 5.664 1.00 0.00 O ATOM 96 CB ALA A 6 12.548 12.636 3.528 1.00 0.00 C ATOM 0 H ALA A 6 14.036 10.746 2.837 1.00 0.00 H new ATOM 0 HA ALA A 6 13.108 11.763 5.428 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.697 13.184 3.933 1.00 0.00 H new ATOM 0 HB2 ALA A 6 13.418 13.292 3.494 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.313 12.292 2.521 1.00 0.00 H new ATOM 102 N LEU A 7 11.258 9.736 3.569 1.00 0.00 N ATOM 103 CA LEU A 7 10.079 8.854 3.567 1.00 0.00 C ATOM 104 C LEU A 7 10.124 7.859 4.744 1.00 0.00 C ATOM 105 O LEU A 7 9.169 7.733 5.512 1.00 0.00 O ATOM 106 CB LEU A 7 10.000 8.143 2.198 1.00 0.00 C ATOM 107 CG LEU A 7 8.595 7.690 1.744 1.00 0.00 C ATOM 108 CD1 LEU A 7 8.711 7.036 0.366 1.00 0.00 C ATOM 109 CD2 LEU A 7 7.914 6.684 2.674 1.00 0.00 C ATOM 0 H LEU A 7 11.792 9.691 2.701 1.00 0.00 H new ATOM 0 HA LEU A 7 9.173 9.443 3.708 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.405 8.813 1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.649 7.268 2.229 1.00 0.00 H new ATOM 0 HG LEU A 7 7.981 8.590 1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.725 6.711 0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.115 7.756 -0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.375 6.174 0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.934 6.425 2.274 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.525 5.785 2.747 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.797 7.125 3.664 1.00 0.00 H new ATOM 121 N THR A 8 11.273 7.212 4.940 1.00 0.00 N ATOM 122 CA THR A 8 11.520 6.219 6.001 1.00 0.00 C ATOM 123 C THR A 8 11.571 6.828 7.418 1.00 0.00 C ATOM 124 O THR A 8 11.548 6.084 8.401 1.00 0.00 O ATOM 125 CB THR A 8 12.802 5.427 5.663 1.00 0.00 C ATOM 126 OG1 THR A 8 12.680 4.897 4.355 1.00 0.00 O ATOM 127 CG2 THR A 8 13.083 4.216 6.556 1.00 0.00 C ATOM 0 H THR A 8 12.089 7.366 4.348 1.00 0.00 H new ATOM 0 HA THR A 8 10.668 5.539 6.026 1.00 0.00 H new ATOM 0 HB THR A 8 13.610 6.146 5.797 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.910 5.588 3.699 1.00 0.00 H new ATOM 0 HG21 THR A 8 14.005 3.732 6.233 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.188 4.543 7.590 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.257 3.509 6.481 1.00 0.00 H new ATOM 135 N ALA A 9 11.582 8.164 7.562 1.00 0.00 N ATOM 136 CA ALA A 9 11.783 8.854 8.843 1.00 0.00 C ATOM 137 C ALA A 9 10.669 9.871 9.170 1.00 0.00 C ATOM 138 O ALA A 9 9.819 9.591 10.016 1.00 0.00 O ATOM 139 CB ALA A 9 13.180 9.490 8.829 1.00 0.00 C ATOM 0 H ALA A 9 11.449 8.803 6.778 1.00 0.00 H new ATOM 0 HA ALA A 9 11.721 8.125 9.651 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.353 10.009 9.772 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.933 8.712 8.700 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.248 10.201 8.005 1.00 0.00 H new ATOM 145 N VAL A 10 10.627 11.030 8.499 1.00 0.00 N ATOM 146 CA VAL A 10 9.632 12.096 8.763 1.00 0.00 C ATOM 147 C VAL A 10 8.232 11.788 8.211 1.00 0.00 C ATOM 148 O VAL A 10 7.260 12.420 8.629 1.00 0.00 O ATOM 149 CB VAL A 10 10.110 13.486 8.293 1.00 0.00 C ATOM 150 CG1 VAL A 10 11.336 13.935 9.099 1.00 0.00 C ATOM 151 CG2 VAL A 10 10.453 13.556 6.802 1.00 0.00 C ATOM 0 H VAL A 10 11.282 11.262 7.753 1.00 0.00 H new ATOM 0 HA VAL A 10 9.542 12.121 9.849 1.00 0.00 H new ATOM 0 HB VAL A 10 9.265 14.153 8.463 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.659 14.917 8.754 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.076 13.989 10.156 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.145 13.218 8.961 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.780 14.565 6.551 1.00 0.00 H new ATOM 0 HG22 VAL A 10 11.252 12.849 6.579 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.571 13.304 6.213 1.00 0.00 H new HETATM 161 N NLE A 11 8.114 10.774 7.343 1.00 0.00 N HETATM 162 CA NLE A 11 6.844 10.167 6.902 1.00 0.00 C HETATM 163 C NLE A 11 6.700 8.711 7.400 1.00 0.00 C HETATM 164 O NLE A 11 5.928 7.932 6.843 1.00 0.00 O HETATM 165 CB NLE A 11 6.684 10.277 5.375 1.00 0.00 C HETATM 166 CG NLE A 11 6.683 11.728 4.863 1.00 0.00 C HETATM 167 CD NLE A 11 6.584 11.832 3.333 1.00 0.00 C HETATM 168 CE NLE A 11 5.282 11.264 2.753 1.00 0.00 C HETATM 0 HG3 NLE A 11 5.846 12.264 5.312 1.00 0.00 H new HETATM 0 HG2 NLE A 11 7.595 12.224 5.196 1.00 0.00 H new HETATM 0 HE3 NLE A 11 5.200 10.208 3.010 1.00 0.00 H new HETATM 0 HE2 NLE A 11 4.432 11.806 3.168 1.00 0.00 H new HETATM 0 HE1 NLE A 11 5.288 11.374 1.669 1.00 0.00 H new HETATM 0 HD3 NLE A 11 6.672 12.879 3.044 1.00 0.00 H new HETATM 0 HD2 NLE A 11 7.428 11.306 2.888 1.00 0.00 H new HETATM 0 HB3 NLE A 11 7.494 9.730 4.892 1.00 0.00 H new HETATM 0 HB2 NLE A 11 5.752 9.795 5.079 1.00 0.00 H new HETATM 0 HA NLE A 11 6.029 10.730 7.357 1.00 0.00 H new ATOM 180 N VAL A 12 7.435 8.355 8.465 1.00 0.00 N ATOM 181 CA VAL A 12 7.351 7.101 9.249 1.00 0.00 C ATOM 182 C VAL A 12 7.247 5.797 8.432 1.00 0.00 C ATOM 183 O VAL A 12 6.605 4.834 8.856 1.00 0.00 O ATOM 184 CB VAL A 12 6.285 7.204 10.370 1.00 0.00 C ATOM 185 CG1 VAL A 12 6.611 8.351 11.337 1.00 0.00 C ATOM 186 CG2 VAL A 12 4.847 7.400 9.865 1.00 0.00 C ATOM 0 H VAL A 12 8.156 8.976 8.831 1.00 0.00 H new ATOM 0 HA VAL A 12 8.330 7.006 9.720 1.00 0.00 H new ATOM 0 HB VAL A 12 6.328 6.238 10.874 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.847 8.401 12.113 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.584 8.175 11.796 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.634 9.293 10.789 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.168 7.462 10.715 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.787 8.321 9.285 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.564 6.556 9.235 1.00 0.00 H new ATOM 196 N ALA A 13 7.888 5.753 7.256 1.00 0.00 N ATOM 197 CA ALA A 13 7.815 4.651 6.290 1.00 0.00 C ATOM 198 C ALA A 13 6.371 4.265 5.888 1.00 0.00 C ATOM 199 O ALA A 13 6.063 3.085 5.709 1.00 0.00 O ATOM 200 CB ALA A 13 8.669 3.472 6.790 1.00 0.00 C ATOM 0 H ALA A 13 8.493 6.511 6.941 1.00 0.00 H new ATOM 0 HA ALA A 13 8.242 4.995 5.348 1.00 0.00 H new ATOM 0 HB1 ALA A 13 8.615 2.653 6.072 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.705 3.793 6.897 1.00 0.00 H new ATOM 0 HB3 ALA A 13 8.293 3.134 7.755 1.00 0.00 H new ATOM 206 N VAL A 14 5.477 5.257 5.738 1.00 0.00 N ATOM 207 CA VAL A 14 4.047 5.101 5.383 1.00 0.00 C ATOM 208 C VAL A 14 3.773 4.126 4.224 1.00 0.00 C ATOM 209 O VAL A 14 2.769 3.412 4.243 1.00 0.00 O ATOM 210 CB VAL A 14 3.399 6.483 5.140 1.00 0.00 C ATOM 211 CG1 VAL A 14 3.990 7.236 3.939 1.00 0.00 C ATOM 212 CG2 VAL A 14 1.878 6.395 4.969 1.00 0.00 C ATOM 0 H VAL A 14 5.738 6.235 5.865 1.00 0.00 H new ATOM 0 HA VAL A 14 3.574 4.631 6.245 1.00 0.00 H new ATOM 0 HB VAL A 14 3.630 7.049 6.043 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.487 8.197 3.829 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.055 7.400 4.101 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.847 6.646 3.034 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.472 7.393 4.801 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.644 5.760 4.115 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.435 5.970 5.869 1.00 0.00 H new ATOM 222 N ALA A 15 4.694 4.026 3.258 1.00 0.00 N ATOM 223 CA ALA A 15 4.637 3.082 2.140 1.00 0.00 C ATOM 224 C ALA A 15 4.475 1.604 2.562 1.00 0.00 C ATOM 225 O ALA A 15 3.812 0.845 1.855 1.00 0.00 O ATOM 226 CB ALA A 15 5.894 3.283 1.285 1.00 0.00 C ATOM 0 H ALA A 15 5.524 4.619 3.234 1.00 0.00 H new ATOM 0 HA ALA A 15 3.735 3.298 1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.876 2.590 0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.920 4.307 0.912 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.780 3.095 1.891 1.00 0.00 H new ATOM 232 N LEU A 16 5.018 1.191 3.716 1.00 0.00 N ATOM 233 CA LEU A 16 4.849 -0.160 4.275 1.00 0.00 C ATOM 234 C LEU A 16 3.373 -0.467 4.572 1.00 0.00 C ATOM 235 O LEU A 16 2.832 -1.478 4.124 1.00 0.00 O ATOM 236 CB LEU A 16 5.709 -0.268 5.553 1.00 0.00 C ATOM 237 CG LEU A 16 5.570 -1.592 6.333 1.00 0.00 C ATOM 238 CD1 LEU A 16 6.004 -2.805 5.509 1.00 0.00 C ATOM 239 CD2 LEU A 16 6.427 -1.535 7.598 1.00 0.00 C ATOM 0 H LEU A 16 5.597 1.796 4.298 1.00 0.00 H new ATOM 0 HA LEU A 16 5.178 -0.899 3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.756 -0.135 5.279 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.447 0.555 6.218 1.00 0.00 H new ATOM 0 HG LEU A 16 4.514 -1.707 6.578 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.886 -3.710 6.104 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.386 -2.877 4.614 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.049 -2.694 5.221 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.327 -2.471 8.147 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.471 -1.385 7.324 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.094 -0.709 8.226 1.00 0.00 H new ATOM 251 N TYR A 17 2.716 0.424 5.314 1.00 0.00 N ATOM 252 CA TYR A 17 1.318 0.282 5.727 1.00 0.00 C ATOM 253 C TYR A 17 0.350 0.482 4.552 1.00 0.00 C ATOM 254 O TYR A 17 -0.666 -0.209 4.468 1.00 0.00 O ATOM 255 CB TYR A 17 1.030 1.262 6.874 1.00 0.00 C ATOM 256 CG TYR A 17 2.040 1.173 8.009 1.00 0.00 C ATOM 257 CD1 TYR A 17 1.950 0.141 8.964 1.00 0.00 C ATOM 258 CD2 TYR A 17 3.109 2.089 8.068 1.00 0.00 C ATOM 259 CE1 TYR A 17 2.929 0.025 9.971 1.00 0.00 C ATOM 260 CE2 TYR A 17 4.089 1.978 9.072 1.00 0.00 C ATOM 261 CZ TYR A 17 4.002 0.942 10.028 1.00 0.00 C ATOM 262 OH TYR A 17 4.946 0.820 11.001 1.00 0.00 O ATOM 0 H TYR A 17 3.149 1.283 5.652 1.00 0.00 H new ATOM 0 HA TYR A 17 1.157 -0.736 6.081 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.024 2.279 6.481 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.033 1.066 7.268 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.131 -0.561 8.924 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.177 2.882 7.338 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.859 -0.767 10.701 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.906 2.683 9.111 1.00 0.00 H new ATOM 0 HH TYR A 17 5.615 1.529 10.898 1.00 0.00 H new ATOM 272 N ALA A 18 0.696 1.365 3.605 1.00 0.00 N ATOM 273 CA ALA A 18 -0.018 1.520 2.340 1.00 0.00 C ATOM 274 C ALA A 18 0.038 0.238 1.488 1.00 0.00 C ATOM 275 O ALA A 18 -1.007 -0.278 1.098 1.00 0.00 O ATOM 276 CB ALA A 18 0.557 2.728 1.591 1.00 0.00 C ATOM 0 H ALA A 18 1.490 1.997 3.702 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.074 1.697 2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.031 2.853 0.645 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.432 3.625 2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.617 2.565 1.398 1.00 0.00 H new ATOM 282 N TYR A 19 1.221 -0.346 1.258 1.00 0.00 N ATOM 283 CA TYR A 19 1.353 -1.637 0.565 1.00 0.00 C ATOM 284 C TYR A 19 0.602 -2.759 1.305 1.00 0.00 C ATOM 285 O TYR A 19 -0.066 -3.584 0.682 1.00 0.00 O ATOM 286 CB TYR A 19 2.840 -1.978 0.386 1.00 0.00 C ATOM 287 CG TYR A 19 3.102 -3.093 -0.611 1.00 0.00 C ATOM 288 CD1 TYR A 19 3.190 -4.433 -0.182 1.00 0.00 C ATOM 289 CD2 TYR A 19 3.268 -2.780 -1.975 1.00 0.00 C ATOM 290 CE1 TYR A 19 3.448 -5.456 -1.117 1.00 0.00 C ATOM 291 CE2 TYR A 19 3.526 -3.800 -2.911 1.00 0.00 C ATOM 292 CZ TYR A 19 3.619 -5.143 -2.483 1.00 0.00 C ATOM 293 OH TYR A 19 3.876 -6.135 -3.378 1.00 0.00 O ATOM 0 H TYR A 19 2.111 0.060 1.545 1.00 0.00 H new ATOM 0 HA TYR A 19 0.893 -1.551 -0.419 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.371 -1.083 0.062 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.256 -2.263 1.352 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.060 -4.676 0.862 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.197 -1.754 -2.304 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.515 -6.482 -0.787 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.653 -3.556 -3.955 1.00 0.00 H new ATOM 0 HH TYR A 19 3.076 -6.302 -3.919 1.00 0.00 H new ATOM 303 N GLY A 20 0.605 -2.721 2.641 1.00 0.00 N ATOM 304 CA GLY A 20 -0.150 -3.612 3.527 1.00 0.00 C ATOM 305 C GLY A 20 -1.684 -3.523 3.461 1.00 0.00 C ATOM 306 O GLY A 20 -2.349 -4.246 4.207 1.00 0.00 O ATOM 0 H GLY A 20 1.159 -2.038 3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.140 -4.639 3.303 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.158 -3.410 4.553 1.00 0.00 H new ATOM 310 N LEU A 21 -2.255 -2.687 2.580 1.00 0.00 N ATOM 311 CA LEU A 21 -3.696 -2.659 2.274 1.00 0.00 C ATOM 312 C LEU A 21 -4.029 -2.432 0.785 1.00 0.00 C ATOM 313 O LEU A 21 -5.074 -2.885 0.317 1.00 0.00 O ATOM 314 CB LEU A 21 -4.397 -1.664 3.223 1.00 0.00 C ATOM 315 CG LEU A 21 -4.140 -0.163 2.977 1.00 0.00 C ATOM 316 CD1 LEU A 21 -5.164 0.452 2.016 1.00 0.00 C ATOM 317 CD2 LEU A 21 -4.244 0.607 4.296 1.00 0.00 C ATOM 0 H LEU A 21 -1.720 -1.999 2.050 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.094 -3.657 2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.471 -1.838 3.163 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.093 -1.897 4.243 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.144 -0.087 2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.941 1.510 1.875 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.115 -0.061 1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.165 0.345 2.434 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.061 1.666 4.114 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.242 0.478 4.715 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.503 0.226 4.999 1.00 0.00 H new HETATM 329 N ABA A 22 -3.142 -1.788 0.019 1.00 0.00 N HETATM 330 CA ABA A 22 -3.257 -1.631 -1.438 1.00 0.00 C HETATM 331 C ABA A 22 -2.757 -2.867 -2.212 1.00 0.00 C HETATM 332 O ABA A 22 -3.108 -3.036 -3.382 1.00 0.00 O HETATM 333 CB ABA A 22 -2.485 -0.378 -1.889 1.00 0.00 C HETATM 334 CG ABA A 22 -3.078 0.918 -1.321 1.00 0.00 C HETATM 0 HG3 ABA A 22 -3.051 0.884 -0.232 1.00 0.00 H new HETATM 0 HG2 ABA A 22 -4.110 1.023 -1.656 1.00 0.00 H new HETATM 0 HG1 ABA A 22 -2.494 1.769 -1.671 1.00 0.00 H new HETATM 0 HB3 ABA A 22 -2.487 -0.327 -2.978 1.00 0.00 H new HETATM 0 HB2 ABA A 22 -1.445 -0.465 -1.576 1.00 0.00 H new HETATM 0 HA ABA A 22 -4.317 -1.520 -1.668 1.00 0.00 H new ATOM 342 N PHE A 23 -1.981 -3.746 -1.565 1.00 0.00 N ATOM 343 CA PHE A 23 -1.463 -4.998 -2.133 1.00 0.00 C ATOM 344 C PHE A 23 -1.672 -6.201 -1.201 1.00 0.00 C ATOM 345 O PHE A 23 -2.126 -7.245 -1.672 1.00 0.00 O ATOM 346 CB PHE A 23 0.027 -4.834 -2.487 1.00 0.00 C ATOM 347 CG PHE A 23 0.296 -4.759 -3.977 1.00 0.00 C ATOM 348 CD1 PHE A 23 0.594 -5.932 -4.697 1.00 0.00 C ATOM 349 CD2 PHE A 23 0.243 -3.522 -4.647 1.00 0.00 C ATOM 350 CE1 PHE A 23 0.842 -5.868 -6.081 1.00 0.00 C ATOM 351 CE2 PHE A 23 0.490 -3.458 -6.031 1.00 0.00 C ATOM 352 CZ PHE A 23 0.790 -4.631 -6.748 1.00 0.00 C ATOM 0 H PHE A 23 -1.686 -3.601 -0.599 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.031 -5.206 -3.039 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.406 -3.929 -2.013 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.585 -5.671 -2.068 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.632 -6.883 -4.186 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.012 -2.621 -4.098 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.072 -6.769 -6.631 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.449 -2.508 -6.543 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.980 -4.581 -7.810 1.00 0.00 H new ATOM 362 N ARG A 24 -1.401 -6.055 0.109 1.00 0.00 N ATOM 363 CA ARG A 24 -1.544 -7.084 1.171 1.00 0.00 C ATOM 364 C ARG A 24 -1.088 -8.500 0.760 1.00 0.00 C ATOM 365 O ARG A 24 -1.725 -9.503 1.076 1.00 0.00 O ATOM 366 CB ARG A 24 -2.930 -6.983 1.859 1.00 0.00 C ATOM 367 CG ARG A 24 -4.190 -6.878 0.981 1.00 0.00 C ATOM 368 CD ARG A 24 -4.592 -8.172 0.265 1.00 0.00 C ATOM 369 NE ARG A 24 -5.796 -7.952 -0.559 1.00 0.00 N ATOM 370 CZ ARG A 24 -5.859 -7.658 -1.844 1.00 0.00 C ATOM 371 NH1 ARG A 24 -4.807 -7.544 -2.603 1.00 0.00 N ATOM 372 NH2 ARG A 24 -7.027 -7.460 -2.378 1.00 0.00 N ATOM 0 H ARG A 24 -1.057 -5.170 0.482 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.817 -6.853 1.949 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.045 -7.859 2.498 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.911 -6.111 2.513 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.023 -6.552 1.605 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.029 -6.102 0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.771 -8.517 -0.364 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.783 -8.956 0.998 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.690 -8.038 -0.076 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.877 -7.684 -2.209 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.914 -7.315 -3.591 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.868 -7.533 -1.806 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.102 -7.231 -3.369 1.00 0.00 H new ATOM 386 N LEU A 25 0.028 -8.552 0.024 1.00 0.00 N ATOM 387 CA LEU A 25 0.582 -9.740 -0.641 1.00 0.00 C ATOM 388 C LEU A 25 1.004 -10.865 0.326 1.00 0.00 C ATOM 389 O LEU A 25 0.810 -12.046 0.029 1.00 0.00 O ATOM 390 CB LEU A 25 1.791 -9.255 -1.473 1.00 0.00 C ATOM 391 CG LEU A 25 2.537 -10.347 -2.266 1.00 0.00 C ATOM 392 CD1 LEU A 25 1.657 -10.977 -3.346 1.00 0.00 C ATOM 393 CD2 LEU A 25 3.767 -9.740 -2.939 1.00 0.00 C ATOM 0 H LEU A 25 0.601 -7.723 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.195 -10.189 -1.260 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.445 -8.495 -2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.500 -8.771 -0.802 1.00 0.00 H new ATOM 0 HG LEU A 25 2.822 -11.124 -1.557 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.225 -11.740 -3.878 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.782 -11.433 -2.882 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.336 -10.208 -4.048 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.294 -10.513 -3.499 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.456 -8.947 -3.619 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.431 -9.327 -2.179 1.00 0.00 H new HETATM 405 N NLE A 26 1.608 -10.494 1.458 1.00 0.00 N HETATM 406 CA NLE A 26 2.279 -11.385 2.415 1.00 0.00 C HETATM 407 C NLE A 26 2.363 -10.738 3.810 1.00 0.00 C HETATM 408 O NLE A 26 2.261 -9.515 3.934 1.00 0.00 O HETATM 409 CB NLE A 26 3.675 -11.761 1.874 1.00 0.00 C HETATM 410 CG NLE A 26 4.602 -10.559 1.610 1.00 0.00 C HETATM 411 CD NLE A 26 5.878 -11.000 0.879 1.00 0.00 C HETATM 412 CE NLE A 26 6.783 -9.802 0.576 1.00 0.00 C HETATM 0 HG3 NLE A 26 4.076 -9.813 1.014 1.00 0.00 H new HETATM 0 HG2 NLE A 26 4.865 -10.084 2.555 1.00 0.00 H new HETATM 0 HE3 NLE A 26 6.248 -9.092 -0.055 1.00 0.00 H new HETATM 0 HE2 NLE A 26 7.067 -9.315 1.509 1.00 0.00 H new HETATM 0 HE1 NLE A 26 7.679 -10.145 0.058 1.00 0.00 H new HETATM 0 HD3 NLE A 26 6.419 -11.723 1.490 1.00 0.00 H new HETATM 0 HD2 NLE A 26 5.613 -11.503 -0.051 1.00 0.00 H new HETATM 0 HB3 NLE A 26 4.160 -12.428 2.587 1.00 0.00 H new HETATM 0 HB2 NLE A 26 3.553 -12.320 0.946 1.00 0.00 H new HETATM 0 HA NLE A 26 1.693 -12.298 2.527 1.00 0.00 H new HETATM 0 H NLE A 26 1.271 -9.580 1.762 1.00 0.00 H new ATOM 424 N GLY A 27 2.528 -11.556 4.855 1.00 0.00 N ATOM 425 CA GLY A 27 2.236 -11.141 6.238 1.00 0.00 C ATOM 426 C GLY A 27 3.060 -11.782 7.358 1.00 0.00 C ATOM 427 O GLY A 27 2.699 -11.633 8.526 1.00 0.00 O ATOM 0 H GLY A 27 2.864 -12.515 4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.368 -10.061 6.300 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.184 -11.346 6.435 1.00 0.00 H new ATOM 431 N ALA A 28 4.157 -12.482 7.045 1.00 0.00 N ATOM 432 CA ALA A 28 5.026 -13.106 8.053 1.00 0.00 C ATOM 433 C ALA A 28 5.707 -12.092 9.006 1.00 0.00 C ATOM 434 O ALA A 28 6.010 -12.434 10.153 1.00 0.00 O ATOM 435 CB ALA A 28 6.070 -13.964 7.325 1.00 0.00 C ATOM 0 H ALA A 28 4.468 -12.632 6.085 1.00 0.00 H new ATOM 0 HA ALA A 28 4.400 -13.722 8.698 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.726 -14.437 8.056 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.565 -14.733 6.740 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.661 -13.333 6.662 1.00 0.00 H new ATOM 441 N SER A 29 5.920 -10.851 8.544 1.00 0.00 N ATOM 442 CA SER A 29 6.661 -9.794 9.262 1.00 0.00 C ATOM 443 C SER A 29 6.109 -8.373 9.006 1.00 0.00 C ATOM 444 O SER A 29 6.834 -7.389 9.181 1.00 0.00 O ATOM 445 CB SER A 29 8.156 -9.847 8.880 1.00 0.00 C ATOM 446 OG SER A 29 8.728 -11.131 9.096 1.00 0.00 O ATOM 0 H SER A 29 5.573 -10.543 7.636 1.00 0.00 H new ATOM 0 HA SER A 29 6.531 -9.994 10.326 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.270 -9.574 7.831 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.703 -9.106 9.463 1.00 0.00 H new ATOM 0 HG SER A 29 9.673 -11.115 8.839 1.00 0.00 H new ATOM 452 N GLY A 30 4.849 -8.232 8.567 1.00 0.00 N ATOM 453 CA GLY A 30 4.271 -6.928 8.200 1.00 0.00 C ATOM 454 C GLY A 30 2.742 -6.893 8.014 1.00 0.00 C ATOM 455 O GLY A 30 2.077 -7.935 8.062 1.00 0.00 O ATOM 0 H GLY A 30 4.204 -9.014 8.456 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.540 -6.205 8.970 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.737 -6.595 7.273 1.00 0.00 H new ATOM 459 N PRO A 31 2.169 -5.687 7.813 1.00 0.00 N ATOM 460 CA PRO A 31 0.723 -5.466 7.727 1.00 0.00 C ATOM 461 C PRO A 31 0.105 -6.137 6.490 1.00 0.00 C ATOM 462 O PRO A 31 0.639 -6.037 5.384 1.00 0.00 O ATOM 463 CB PRO A 31 0.544 -3.941 7.709 1.00 0.00 C ATOM 464 CG PRO A 31 1.868 -3.418 7.154 1.00 0.00 C ATOM 465 CD PRO A 31 2.887 -4.425 7.678 1.00 0.00 C ATOM 0 HA PRO A 31 0.202 -5.918 8.571 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -0.296 -3.645 7.081 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.348 -3.551 8.708 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.862 -3.381 6.065 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.082 -2.409 7.506 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.727 -4.525 6.990 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.296 -4.104 8.636 1.00 0.00 H new ATOM 473 N ASN A 32 -1.023 -6.832 6.684 1.00 0.00 N ATOM 474 CA ASN A 32 -1.686 -7.629 5.637 1.00 0.00 C ATOM 475 C ASN A 32 -3.200 -7.875 5.862 1.00 0.00 C ATOM 476 O ASN A 32 -3.804 -8.673 5.141 1.00 0.00 O ATOM 477 CB ASN A 32 -0.911 -8.957 5.480 1.00 0.00 C ATOM 478 CG ASN A 32 -1.052 -9.894 6.669 1.00 0.00 C ATOM 479 OD1 ASN A 32 -1.818 -10.846 6.650 1.00 0.00 O ATOM 480 ND2 ASN A 32 -0.319 -9.675 7.737 1.00 0.00 N ATOM 0 H ASN A 32 -1.508 -6.859 7.581 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.655 -7.047 4.716 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -1.262 -9.468 4.583 1.00 0.00 H new ATOM 0 HB3 ASN A 32 0.145 -8.735 5.328 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -0.392 -10.297 8.542 1.00 0.00 H new ATOM 0 HD22 ASN A 32 0.323 -8.883 7.761 1.00 0.00 H new ATOM 487 N LYS A 33 -3.827 -7.217 6.854 1.00 0.00 N ATOM 488 CA LYS A 33 -5.195 -7.515 7.348 1.00 0.00 C ATOM 489 C LYS A 33 -6.204 -6.377 7.104 1.00 0.00 C ATOM 490 O LYS A 33 -7.219 -6.273 7.797 1.00 0.00 O ATOM 491 CB LYS A 33 -5.136 -7.934 8.836 1.00 0.00 C ATOM 492 CG LYS A 33 -4.273 -9.172 9.144 1.00 0.00 C ATOM 493 CD LYS A 33 -4.679 -10.413 8.337 1.00 0.00 C ATOM 494 CE LYS A 33 -3.915 -11.647 8.833 1.00 0.00 C ATOM 495 NZ LYS A 33 -3.794 -12.668 7.762 1.00 0.00 N ATOM 0 H LYS A 33 -3.389 -6.441 7.351 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.575 -8.350 6.760 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.755 -7.094 9.417 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.152 -8.126 9.182 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.229 -8.939 8.937 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.344 -9.400 10.208 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.752 -10.580 8.430 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.472 -10.250 7.279 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.922 -11.352 9.172 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.430 -12.076 9.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.492 -13.572 8.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.715 -12.792 7.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.090 -12.356 7.063 1.00 0.00 H new ATOM 509 N LYS A 34 -5.928 -5.526 6.112 1.00 0.00 N ATOM 510 CA LYS A 34 -6.763 -4.393 5.667 1.00 0.00 C ATOM 511 C LYS A 34 -6.824 -4.351 4.135 1.00 0.00 C ATOM 512 O LYS A 34 -5.977 -4.940 3.466 1.00 0.00 O ATOM 513 CB LYS A 34 -6.193 -3.074 6.226 1.00 0.00 C ATOM 514 CG LYS A 34 -6.169 -3.005 7.762 1.00 0.00 C ATOM 515 CD LYS A 34 -5.653 -1.639 8.241 1.00 0.00 C ATOM 516 CE LYS A 34 -5.386 -1.605 9.753 1.00 0.00 C ATOM 517 NZ LYS A 34 -6.628 -1.744 10.561 1.00 0.00 N ATOM 0 H LYS A 34 -5.071 -5.608 5.565 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.777 -4.524 6.046 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.178 -2.940 5.851 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.786 -2.243 5.844 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.172 -3.177 8.154 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.532 -3.797 8.156 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.734 -1.395 7.708 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.383 -0.870 7.987 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.697 -2.408 10.014 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.894 -0.667 10.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.389 -1.714 11.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.278 -0.964 10.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.086 -2.651 10.340 1.00 0.00 H new ATOM 531 N GLU A 35 -7.800 -3.635 3.582 1.00 0.00 N ATOM 532 CA GLU A 35 -7.973 -3.412 2.134 1.00 0.00 C ATOM 533 C GLU A 35 -8.491 -1.989 1.852 1.00 0.00 C ATOM 534 O GLU A 35 -8.982 -1.309 2.758 1.00 0.00 O ATOM 535 CB GLU A 35 -8.936 -4.453 1.526 1.00 0.00 C ATOM 536 CG GLU A 35 -8.417 -5.895 1.614 1.00 0.00 C ATOM 537 CD GLU A 35 -9.267 -6.868 0.779 1.00 0.00 C ATOM 538 OE1 GLU A 35 -8.719 -7.464 -0.182 1.00 0.00 O ATOM 539 OE2 GLU A 35 -10.470 -7.056 1.084 1.00 0.00 O ATOM 0 H GLU A 35 -8.520 -3.176 4.140 1.00 0.00 H new ATOM 0 HA GLU A 35 -6.996 -3.526 1.665 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.896 -4.390 2.037 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.115 -4.203 0.480 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.384 -5.930 1.269 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.416 -6.217 2.655 1.00 0.00 H new ATOM 546 N SER A 36 -8.401 -1.532 0.597 1.00 0.00 N ATOM 547 CA SER A 36 -8.953 -0.237 0.153 1.00 0.00 C ATOM 548 C SER A 36 -10.490 -0.194 0.250 1.00 0.00 C ATOM 549 O SER A 36 -11.162 -1.193 -0.022 1.00 0.00 O ATOM 550 CB SER A 36 -8.537 0.061 -1.294 1.00 0.00 C ATOM 551 OG SER A 36 -7.125 0.164 -1.409 1.00 0.00 O ATOM 0 H SER A 36 -7.939 -2.052 -0.149 1.00 0.00 H new ATOM 0 HA SER A 36 -8.545 0.521 0.822 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.902 -0.729 -1.951 1.00 0.00 H new ATOM 0 HB3 SER A 36 -9.001 0.990 -1.625 1.00 0.00 H new ATOM 0 HG SER A 36 -6.886 0.352 -2.340 1.00 0.00 H new ATOM 557 N ARG A 37 -11.050 0.977 0.596 1.00 0.00 N ATOM 558 CA ARG A 37 -12.495 1.235 0.811 1.00 0.00 C ATOM 559 C ARG A 37 -12.925 2.587 0.210 1.00 0.00 C ATOM 560 O ARG A 37 -12.089 3.351 -0.282 1.00 0.00 O ATOM 561 CB ARG A 37 -12.819 1.205 2.327 1.00 0.00 C ATOM 562 CG ARG A 37 -12.410 -0.060 3.101 1.00 0.00 C ATOM 563 CD ARG A 37 -13.146 -1.331 2.656 1.00 0.00 C ATOM 564 NE ARG A 37 -12.607 -2.520 3.349 1.00 0.00 N ATOM 565 CZ ARG A 37 -12.787 -3.785 3.012 1.00 0.00 C ATOM 566 NH1 ARG A 37 -13.525 -4.140 1.998 1.00 0.00 N ATOM 567 NH2 ARG A 37 -12.223 -4.736 3.702 1.00 0.00 N ATOM 0 H ARG A 37 -10.485 1.814 0.742 1.00 0.00 H new ATOM 0 HA ARG A 37 -13.053 0.449 0.302 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.333 2.061 2.795 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.893 1.344 2.447 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.337 -0.214 2.984 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.595 0.101 4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.211 -1.233 2.868 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.045 -1.456 1.578 1.00 0.00 H new ATOM 0 HE ARG A 37 -12.035 -2.346 4.175 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.989 -3.430 1.432 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.639 -5.128 1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.640 -4.505 4.506 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.365 -5.711 3.438 1.00 0.00 H new ATOM 581 N GLY A 38 -14.221 2.903 0.279 1.00 0.00 N ATOM 582 CA GLY A 38 -14.801 4.183 -0.159 1.00 0.00 C ATOM 583 C GLY A 38 -16.239 4.408 0.333 1.00 0.00 C ATOM 584 O GLY A 38 -16.833 3.532 0.969 1.00 0.00 O ATOM 0 H GLY A 38 -14.919 2.259 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -14.172 4.998 0.198 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -14.788 4.224 -1.248 1.00 0.00 H new ATOM 588 N ARG A 39 -16.799 5.591 0.035 1.00 0.00 N ATOM 589 CA ARG A 39 -18.125 6.065 0.507 1.00 0.00 C ATOM 590 C ARG A 39 -19.047 6.608 -0.605 1.00 0.00 C ATOM 591 O ARG A 39 -20.136 7.104 -0.309 1.00 0.00 O ATOM 592 CB ARG A 39 -17.921 7.108 1.628 1.00 0.00 C ATOM 593 CG ARG A 39 -17.424 6.488 2.943 1.00 0.00 C ATOM 594 CD ARG A 39 -17.308 7.561 4.034 1.00 0.00 C ATOM 595 NE ARG A 39 -17.014 6.967 5.354 1.00 0.00 N ATOM 596 CZ ARG A 39 -16.868 7.619 6.495 1.00 0.00 C ATOM 597 NH1 ARG A 39 -16.921 8.920 6.564 1.00 0.00 N ATOM 598 NH2 ARG A 39 -16.665 6.968 7.605 1.00 0.00 N ATOM 0 H ARG A 39 -16.331 6.273 -0.562 1.00 0.00 H new ATOM 0 HA ARG A 39 -18.652 5.192 0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -17.204 7.858 1.293 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -18.863 7.626 1.810 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -18.111 5.706 3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -16.455 6.015 2.785 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -16.521 8.266 3.769 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -18.238 8.127 4.088 1.00 0.00 H new ATOM 0 HE ARG A 39 -16.914 5.953 5.389 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -17.080 9.469 5.719 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -16.804 9.388 7.463 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -16.618 5.949 7.597 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -16.553 7.477 8.482 1.00 0.00 H new ATOM 612 N GLY A 40 -18.641 6.509 -1.874 1.00 0.00 N ATOM 613 CA GLY A 40 -19.392 7.037 -3.028 1.00 0.00 C ATOM 614 C GLY A 40 -18.998 6.442 -4.389 1.00 0.00 C ATOM 615 O GLY A 40 -19.208 7.067 -5.429 1.00 0.00 O ATOM 0 H GLY A 40 -17.768 6.053 -2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -20.454 6.857 -2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -19.255 8.118 -3.068 1.00 0.00 H new HETATM 619 N NH2 A 41 -18.402 5.256 -4.423 1.00 0.00 N TER 622 NH2 A 41