USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 285 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 9 DPN H2 : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 9 DPN H : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 35 NLE HN2 : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD NoAdj-H: A 35 NLE H : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 160:sc= -0.837 USER MOD Single : A 10 HIS : no HD1:sc= -0.0485 X(o=-0.049,f=-0.24) USER MOD Single : A 23 GLN :FLIP amide:sc= -5.01! C(o=-5.9!,f=-5!) USER MOD Single : A 26 GLN : amide:sc= -0.433 X(o=-0.43,f=-0.43) USER MOD Single : A 27 GLN : amide:sc= -3.63 K(o=-3.6,f=-8.2!) USER MOD Single : A 29 HIS : no HE2:sc= -3.65! C(o=-3.7!,f=-5.4!) USER MOD Single : A 30 SER OG : rot -26:sc= 0.668 USER MOD Single : A 31 LYS NZ :NH3+ -126:sc= -35.6! (180deg=-41!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.189 15.908 23.496 1.00 0.00 N ATOM 2 CA PRO A 1 0.221 15.033 22.857 1.00 0.00 C ATOM 3 C PRO A 1 0.335 15.110 21.333 1.00 0.00 C ATOM 4 O PRO A 1 1.054 15.956 20.803 1.00 0.00 O ATOM 5 CB PRO A 1 -1.130 15.495 23.376 1.00 0.00 C ATOM 6 CG PRO A 1 -0.910 16.898 23.919 1.00 0.00 C ATOM 7 CD PRO A 1 0.588 17.121 24.044 1.00 0.00 C ATOM 0 H2 PRO A 1 1.906 16.166 22.818 1.00 0.00 H new ATOM 0 H3 PRO A 1 1.657 15.399 24.245 1.00 0.00 H new ATOM 0 HA PRO A 1 0.384 13.981 23.093 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -1.875 15.497 22.580 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -1.498 14.828 24.155 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -1.352 17.639 23.252 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -1.395 17.012 24.888 1.00 0.00 H new ATOM 0 HD2 PRO A 1 0.905 18.005 23.490 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.881 17.274 25.083 1.00 0.00 H new ATOM 12 N PRO A 2 -0.406 14.194 20.654 1.00 0.00 N ATOM 13 CA PRO A 2 -0.395 14.151 19.202 1.00 0.00 C ATOM 14 C PRO A 2 -1.215 15.301 18.614 1.00 0.00 C ATOM 15 O PRO A 2 -2.076 15.863 19.288 1.00 0.00 O ATOM 16 CB PRO A 2 -0.951 12.782 18.845 1.00 0.00 C ATOM 17 CG PRO A 2 -1.682 12.293 20.085 1.00 0.00 C ATOM 18 CD PRO A 2 -1.270 13.179 21.249 1.00 0.00 C ATOM 0 HA PRO A 2 0.603 14.282 18.784 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -1.627 12.845 17.992 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.151 12.096 18.567 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.761 12.338 19.935 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.431 11.252 20.290 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.138 13.630 21.730 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -0.743 12.609 22.014 1.00 0.00 H new ATOM 23 N ILE A 3 -0.918 15.615 17.361 1.00 0.00 N ATOM 24 CA ILE A 3 -1.617 16.688 16.674 1.00 0.00 C ATOM 25 C ILE A 3 -2.142 16.171 15.333 1.00 0.00 C ATOM 26 O ILE A 3 -1.466 16.285 14.311 1.00 0.00 O ATOM 27 CB ILE A 3 -0.718 17.920 16.549 1.00 0.00 C ATOM 28 CG1 ILE A 3 -0.113 18.297 17.903 1.00 0.00 C ATOM 29 CG2 ILE A 3 -1.475 19.088 15.913 1.00 0.00 C ATOM 30 CD1 ILE A 3 1.369 17.923 17.963 1.00 0.00 C ATOM 0 H ILE A 3 -0.204 15.146 16.804 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.482 17.011 17.253 1.00 0.00 H new ATOM 0 HB ILE A 3 0.110 17.673 15.885 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.229 19.368 18.072 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.653 17.788 18.701 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.814 19.951 15.836 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.816 18.802 14.918 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.335 19.344 16.532 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.775 18.201 18.935 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.479 16.848 17.818 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.910 18.452 17.179 1.00 0.00 H new ATOM 41 N SER A 4 -3.344 15.615 15.379 1.00 0.00 N ATOM 42 CA SER A 4 -3.967 15.080 14.180 1.00 0.00 C ATOM 43 C SER A 4 -4.863 16.143 13.538 1.00 0.00 C ATOM 44 O SER A 4 -5.902 15.819 12.963 1.00 0.00 O ATOM 45 CB SER A 4 -4.779 13.823 14.496 1.00 0.00 C ATOM 46 OG SER A 4 -5.926 14.112 15.290 1.00 0.00 O ATOM 0 H SER A 4 -3.903 15.523 16.227 1.00 0.00 H new ATOM 0 HA SER A 4 -3.180 14.805 13.478 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.093 13.351 13.565 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.147 13.106 15.020 1.00 0.00 H new ATOM 0 HG SER A 4 -6.418 13.283 15.468 1.00 0.00 H new ATOM 51 N LEU A 5 -4.429 17.389 13.658 1.00 0.00 N ATOM 52 CA LEU A 5 -5.178 18.499 13.097 1.00 0.00 C ATOM 53 C LEU A 5 -4.313 19.220 12.060 1.00 0.00 C ATOM 54 O LEU A 5 -4.801 19.600 10.996 1.00 0.00 O ATOM 55 CB LEU A 5 -5.693 19.415 14.210 1.00 0.00 C ATOM 56 CG LEU A 5 -4.775 20.572 14.607 1.00 0.00 C ATOM 57 CD1 LEU A 5 -5.000 21.786 13.703 1.00 0.00 C ATOM 58 CD2 LEU A 5 -4.940 20.921 16.087 1.00 0.00 C ATOM 0 H LEU A 5 -3.568 17.654 14.136 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.065 18.136 12.578 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.652 19.829 13.898 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.882 18.807 15.095 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.743 20.252 14.465 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.335 22.594 14.007 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.791 21.513 12.669 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.035 22.116 13.789 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.276 21.747 16.342 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.972 21.213 16.279 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.690 20.052 16.696 1.00 0.00 H new ATOM 69 N ASP A 6 -3.046 19.386 12.405 1.00 0.00 N ATOM 70 CA ASP A 6 -2.109 20.054 11.518 1.00 0.00 C ATOM 71 C ASP A 6 -1.516 19.031 10.547 1.00 0.00 C ATOM 72 O ASP A 6 -1.348 19.319 9.362 1.00 0.00 O ATOM 73 CB ASP A 6 -0.957 20.682 12.304 1.00 0.00 C ATOM 74 CG ASP A 6 -1.021 22.204 12.441 1.00 0.00 C ATOM 75 OD1 ASP A 6 -2.158 22.720 12.505 1.00 0.00 O ATOM 76 OD2 ASP A 6 0.067 22.817 12.479 1.00 0.00 O ATOM 0 H ASP A 6 -2.645 19.069 13.288 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.649 20.836 10.984 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.936 20.243 13.302 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.018 20.415 11.819 1.00 0.00 H new ATOM 80 N LEU A 7 -1.215 17.858 11.083 1.00 0.00 N ATOM 81 CA LEU A 7 -0.645 16.791 10.280 1.00 0.00 C ATOM 82 C LEU A 7 -1.772 15.918 9.725 1.00 0.00 C ATOM 83 O LEU A 7 -1.646 14.694 9.674 1.00 0.00 O ATOM 84 CB LEU A 7 0.398 16.012 11.083 1.00 0.00 C ATOM 85 CG LEU A 7 1.682 16.769 11.427 1.00 0.00 C ATOM 86 CD1 LEU A 7 2.666 16.740 10.255 1.00 0.00 C ATOM 87 CD2 LEU A 7 1.373 18.197 11.880 1.00 0.00 C ATOM 0 H LEU A 7 -1.356 17.623 12.066 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.110 17.204 9.425 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.063 15.678 12.012 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.667 15.118 10.521 1.00 0.00 H new ATOM 0 HG LEU A 7 2.162 16.263 12.264 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.570 17.285 10.526 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.922 15.707 10.020 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.208 17.207 9.383 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.303 18.712 12.118 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.858 18.729 11.080 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.737 18.168 12.765 1.00 0.00 H new ATOM 98 N THR A 8 -2.847 16.578 9.324 1.00 0.00 N ATOM 99 CA THR A 8 -3.996 15.878 8.775 1.00 0.00 C ATOM 100 C THR A 8 -3.916 15.837 7.248 1.00 0.00 C ATOM 101 O THR A 8 -4.162 14.798 6.637 1.00 0.00 O ATOM 102 CB THR A 8 -5.261 16.560 9.300 1.00 0.00 C ATOM 103 OG1 THR A 8 -5.422 16.030 10.613 1.00 0.00 O ATOM 104 CG2 THR A 8 -6.520 16.107 8.559 1.00 0.00 C ATOM 0 H THR A 8 -2.947 17.592 9.368 1.00 0.00 H new ATOM 0 HA THR A 8 -4.015 14.836 9.096 1.00 0.00 H new ATOM 0 HB THR A 8 -5.155 17.641 9.209 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.997 16.626 11.138 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.389 16.621 8.970 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.425 16.346 7.500 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.645 15.031 8.678 1.00 0.00 H new HETATM 112 N DPN A 9 -3.571 16.981 6.675 1.00 0.00 N HETATM 113 CA DPN A 9 -3.457 17.089 5.231 1.00 0.00 C HETATM 114 C DPN A 9 -2.543 15.997 4.670 1.00 0.00 C HETATM 115 O DPN A 9 -2.672 15.611 3.508 1.00 0.00 O HETATM 116 CB DPN A 9 -4.862 16.922 4.650 1.00 0.00 C HETATM 117 CG DPN A 9 -5.200 17.922 3.542 1.00 0.00 C HETATM 118 CD1 DPN A 9 -6.494 18.282 3.323 1.00 0.00 C HETATM 119 CD2 DPN A 9 -4.209 18.453 2.778 1.00 0.00 C HETATM 120 CE1 DPN A 9 -6.808 19.210 2.295 1.00 0.00 C HETATM 121 CE2 DPN A 9 -4.523 19.381 1.750 1.00 0.00 C HETATM 122 CZ DPN A 9 -5.816 19.739 1.531 1.00 0.00 C HETATM 0 HZ DPN A 9 -6.058 20.451 0.742 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -3.728 19.806 1.137 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -7.844 19.498 2.119 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -3.172 18.166 2.955 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -7.289 17.858 3.936 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -4.963 15.911 4.256 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -5.591 17.026 5.454 1.00 0.00 H new HETATM 0 HA DPN A 9 -3.027 18.054 4.964 1.00 0.00 H new ATOM 132 N HIS A 10 -1.642 15.530 5.521 1.00 0.00 N ATOM 133 CA HIS A 10 -0.707 14.490 5.125 1.00 0.00 C ATOM 134 C HIS A 10 -1.419 13.135 5.121 1.00 0.00 C ATOM 135 O HIS A 10 -0.961 12.192 4.477 1.00 0.00 O ATOM 136 CB HIS A 10 0.534 14.505 6.019 1.00 0.00 C ATOM 137 CG HIS A 10 1.572 15.525 5.612 1.00 0.00 C ATOM 138 ND1 HIS A 10 2.150 15.544 4.355 1.00 0.00 N ATOM 139 CD2 HIS A 10 2.128 16.557 6.308 1.00 0.00 C ATOM 140 CE1 HIS A 10 3.014 16.548 4.308 1.00 0.00 C ATOM 141 NE2 HIS A 10 2.999 17.174 5.520 1.00 0.00 N ATOM 0 H HIS A 10 -1.539 15.852 6.483 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.354 14.680 4.111 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.227 14.704 7.046 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.989 13.515 6.008 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.898 16.827 7.328 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.623 16.822 3.459 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.564 17.983 5.778 1.00 0.00 H new ATOM 149 N LEU A 11 -2.525 13.082 5.846 1.00 0.00 N ATOM 150 CA LEU A 11 -3.304 11.859 5.935 1.00 0.00 C ATOM 151 C LEU A 11 -3.850 11.506 4.550 1.00 0.00 C ATOM 152 O LEU A 11 -4.329 10.394 4.333 1.00 0.00 O ATOM 153 CB LEU A 11 -4.388 11.990 7.007 1.00 0.00 C ATOM 154 CG LEU A 11 -3.895 12.269 8.428 1.00 0.00 C ATOM 155 CD1 LEU A 11 -5.061 12.624 9.353 1.00 0.00 C ATOM 156 CD2 LEU A 11 -3.074 11.095 8.965 1.00 0.00 C ATOM 0 H LEU A 11 -2.901 13.867 6.378 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.673 11.028 6.252 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.065 12.792 6.715 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.971 11.069 7.020 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.234 13.135 8.396 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.683 12.818 10.357 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.566 13.514 8.977 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.766 11.793 9.385 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.736 11.320 9.977 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.691 10.196 8.980 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.209 10.931 8.322 1.00 0.00 H new ATOM 167 N LEU A 12 -3.759 12.472 3.648 1.00 0.00 N ATOM 168 CA LEU A 12 -4.236 12.277 2.291 1.00 0.00 C ATOM 169 C LEU A 12 -3.101 11.720 1.430 1.00 0.00 C ATOM 170 O LEU A 12 -2.925 12.135 0.285 1.00 0.00 O ATOM 171 CB LEU A 12 -4.845 13.571 1.745 1.00 0.00 C ATOM 172 CG LEU A 12 -3.909 14.456 0.920 1.00 0.00 C ATOM 173 CD1 LEU A 12 -4.139 14.251 -0.579 1.00 0.00 C ATOM 174 CD2 LEU A 12 -4.045 15.925 1.325 1.00 0.00 C ATOM 0 H LEU A 12 -3.361 13.393 3.832 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.040 11.541 2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.706 13.312 1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.219 14.156 2.585 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.882 14.157 1.132 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.461 14.892 -1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.951 13.209 -0.837 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.169 14.506 -0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.369 16.532 0.723 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.071 16.254 1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.792 16.037 2.379 1.00 0.00 H new ATOM 185 N ARG A 13 -2.360 10.790 2.014 1.00 0.00 N ATOM 186 CA ARG A 13 -1.247 10.173 1.313 1.00 0.00 C ATOM 187 C ARG A 13 -0.470 9.253 2.259 1.00 0.00 C ATOM 188 O ARG A 13 0.050 8.221 1.839 1.00 0.00 O ATOM 189 CB ARG A 13 -0.297 11.230 0.748 1.00 0.00 C ATOM 190 CG ARG A 13 -0.002 12.315 1.786 1.00 0.00 C ATOM 191 CD ARG A 13 0.975 13.354 1.232 1.00 0.00 C ATOM 192 NE ARG A 13 2.333 13.104 1.763 1.00 0.00 N ATOM 193 CZ ARG A 13 3.371 13.936 1.592 1.00 0.00 C ATOM 194 NH1 ARG A 13 3.211 15.074 0.903 1.00 0.00 N ATOM 195 NH2 ARG A 13 4.568 13.627 2.108 1.00 0.00 N ATOM 0 H ARG A 13 -2.508 10.449 2.964 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.657 9.591 0.487 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.634 10.757 0.436 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.738 11.682 -0.140 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.931 12.804 2.080 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.416 11.860 2.684 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.987 13.310 0.143 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.647 14.357 1.506 1.00 0.00 H new ATOM 0 HE ARG A 13 2.490 12.246 2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.300 15.308 0.509 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.000 15.707 0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.690 12.759 2.631 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.358 14.259 1.978 1.00 0.00 H new ATOM 206 N GLU A 14 -0.416 9.661 3.518 1.00 0.00 N ATOM 207 CA GLU A 14 0.288 8.888 4.527 1.00 0.00 C ATOM 208 C GLU A 14 -0.467 7.592 4.824 1.00 0.00 C ATOM 209 O GLU A 14 0.136 6.522 4.907 1.00 0.00 O ATOM 210 CB GLU A 14 0.494 9.708 5.803 1.00 0.00 C ATOM 211 CG GLU A 14 1.598 10.750 5.613 1.00 0.00 C ATOM 212 CD GLU A 14 2.982 10.106 5.715 1.00 0.00 C ATOM 213 OE1 GLU A 14 3.081 8.912 5.361 1.00 0.00 O ATOM 214 OE2 GLU A 14 3.911 10.823 6.145 1.00 0.00 O ATOM 0 H GLU A 14 -0.849 10.518 3.863 1.00 0.00 H new ATOM 0 HA GLU A 14 1.273 8.631 4.138 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.437 10.205 6.074 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.753 9.045 6.628 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.487 11.230 4.641 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.500 11.531 6.367 1.00 0.00 H new ATOM 219 N VAL A 15 -1.776 7.727 4.974 1.00 0.00 N ATOM 220 CA VAL A 15 -2.621 6.580 5.260 1.00 0.00 C ATOM 221 C VAL A 15 -2.889 5.814 3.963 1.00 0.00 C ATOM 222 O VAL A 15 -2.554 4.635 3.853 1.00 0.00 O ATOM 223 CB VAL A 15 -3.901 7.034 5.962 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.918 5.893 6.042 1.00 0.00 C ATOM 225 CG2 VAL A 15 -3.595 7.594 7.353 1.00 0.00 C ATOM 0 H VAL A 15 -2.273 8.615 4.903 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.118 5.896 5.944 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.342 7.834 5.368 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.819 6.243 6.546 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.171 5.560 5.035 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.489 5.062 6.602 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.523 7.910 7.830 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.119 6.823 7.959 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.925 8.449 7.262 1.00 0.00 H new ATOM 235 N LEU A 16 -3.491 6.515 3.013 1.00 0.00 N ATOM 236 CA LEU A 16 -3.808 5.917 1.729 1.00 0.00 C ATOM 237 C LEU A 16 -2.646 5.026 1.284 1.00 0.00 C ATOM 238 O LEU A 16 -2.858 3.991 0.655 1.00 0.00 O ATOM 239 CB LEU A 16 -4.180 6.997 0.711 1.00 0.00 C ATOM 240 CG LEU A 16 -5.428 7.821 1.032 1.00 0.00 C ATOM 241 CD1 LEU A 16 -5.436 9.133 0.245 1.00 0.00 C ATOM 242 CD2 LEU A 16 -6.700 7.003 0.797 1.00 0.00 C ATOM 0 H LEU A 16 -3.767 7.492 3.108 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.686 5.277 1.814 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.335 7.678 0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.323 6.520 -0.259 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.403 8.081 2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.334 9.700 0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.554 9.719 0.505 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.426 8.917 -0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.573 7.612 1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.745 6.692 -0.247 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.689 6.121 1.438 1.00 0.00 H new ATOM 253 N GLU A 17 -1.443 5.462 1.628 1.00 0.00 N ATOM 254 CA GLU A 17 -0.247 4.718 1.273 1.00 0.00 C ATOM 255 C GLU A 17 -0.445 3.228 1.558 1.00 0.00 C ATOM 256 O GLU A 17 -0.311 2.398 0.660 1.00 0.00 O ATOM 257 CB GLU A 17 0.976 5.261 2.015 1.00 0.00 C ATOM 258 CG GLU A 17 2.168 5.411 1.068 1.00 0.00 C ATOM 259 CD GLU A 17 3.262 4.393 1.396 1.00 0.00 C ATOM 260 OE1 GLU A 17 4.067 4.695 2.302 1.00 0.00 O ATOM 261 OE2 GLU A 17 3.267 3.333 0.732 1.00 0.00 O ATOM 0 H GLU A 17 -1.271 6.322 2.149 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.068 4.843 0.205 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.737 6.227 2.460 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.238 4.589 2.832 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.838 5.276 0.038 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.572 6.421 1.143 1.00 0.00 H new HETATM 266 N NLE A 18 -0.760 2.934 2.811 1.00 0.00 N HETATM 267 CA NLE A 18 -0.977 1.558 3.224 1.00 0.00 C HETATM 268 C NLE A 18 -2.451 1.172 3.089 1.00 0.00 C HETATM 269 O NLE A 18 -3.021 0.558 3.990 1.00 0.00 O HETATM 270 CB NLE A 18 -0.526 1.378 4.684 1.00 0.00 C HETATM 271 CG NLE A 18 -1.478 2.153 5.612 1.00 0.00 C HETATM 272 CD NLE A 18 -0.656 2.935 6.651 1.00 0.00 C HETATM 273 CE NLE A 18 -0.337 2.018 7.845 1.00 0.00 C HETATM 0 HG3 NLE A 18 -2.094 2.838 5.029 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -2.156 1.463 6.114 1.00 0.00 H new HETATM 0 HE3 NLE A 18 -1.267 1.676 8.299 1.00 0.00 H new HETATM 0 HE2 NLE A 18 0.237 1.158 7.500 1.00 0.00 H new HETATM 0 HE1 NLE A 18 0.245 2.570 8.582 1.00 0.00 H new HETATM 0 HD3 NLE A 18 0.268 3.299 6.201 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -1.213 3.809 6.988 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -0.524 0.320 4.948 1.00 0.00 H new HETATM 0 HB2 NLE A 18 0.495 1.739 4.808 1.00 0.00 H new HETATM 0 HA NLE A 18 -0.390 0.908 2.575 1.00 0.00 H new ATOM 285 N ALA A 19 -3.028 1.548 1.957 1.00 0.00 N ATOM 286 CA ALA A 19 -4.425 1.247 1.692 1.00 0.00 C ATOM 287 C ALA A 19 -4.565 0.706 0.268 1.00 0.00 C ATOM 288 O ALA A 19 -5.677 0.553 -0.234 1.00 0.00 O ATOM 289 CB ALA A 19 -5.269 2.502 1.926 1.00 0.00 C ATOM 0 H ALA A 19 -2.553 2.059 1.212 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.789 0.477 2.373 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.317 2.278 1.728 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.157 2.828 2.960 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.935 3.295 1.257 1.00 0.00 H new ATOM 295 N ARG A 20 -3.421 0.430 -0.341 1.00 0.00 N ATOM 296 CA ARG A 20 -3.403 -0.090 -1.698 1.00 0.00 C ATOM 297 C ARG A 20 -2.348 -1.190 -1.830 1.00 0.00 C ATOM 298 O ARG A 20 -1.877 -1.474 -2.930 1.00 0.00 O ATOM 299 CB ARG A 20 -3.104 1.018 -2.709 1.00 0.00 C ATOM 300 CG ARG A 20 -4.219 2.066 -2.720 1.00 0.00 C ATOM 301 CD ARG A 20 -5.060 1.959 -3.994 1.00 0.00 C ATOM 302 NE ARG A 20 -6.275 1.157 -3.733 1.00 0.00 N ATOM 303 CZ ARG A 20 -6.995 0.551 -4.686 1.00 0.00 C ATOM 304 NH1 ARG A 20 -6.626 0.652 -5.970 1.00 0.00 N ATOM 305 NH2 ARG A 20 -8.084 -0.157 -4.356 1.00 0.00 N ATOM 0 H ARG A 20 -2.501 0.557 0.080 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.390 -0.501 -1.909 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.155 1.494 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.995 0.587 -3.704 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.857 1.932 -1.847 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.786 3.064 -2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.339 2.954 -4.340 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.474 1.498 -4.789 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.584 1.059 -2.766 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.797 1.190 -6.222 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.174 0.191 -6.696 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.365 -0.235 -3.379 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.632 -0.618 -5.082 1.00 0.00 H new ATOM 316 N ALA A 21 -2.008 -1.779 -0.693 1.00 0.00 N ATOM 317 CA ALA A 21 -1.018 -2.842 -0.667 1.00 0.00 C ATOM 318 C ALA A 21 -1.390 -3.855 0.417 1.00 0.00 C ATOM 319 O ALA A 21 -1.375 -5.061 0.177 1.00 0.00 O ATOM 320 CB ALA A 21 0.372 -2.239 -0.450 1.00 0.00 C ATOM 0 H ALA A 21 -2.401 -1.540 0.217 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.999 -3.372 -1.619 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.115 -3.036 -0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.600 -1.550 -1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.391 -1.701 0.498 1.00 0.00 H new ATOM 326 N GLU A 22 -1.717 -3.327 1.588 1.00 0.00 N ATOM 327 CA GLU A 22 -2.092 -4.170 2.710 1.00 0.00 C ATOM 328 C GLU A 22 -3.392 -4.918 2.400 1.00 0.00 C ATOM 329 O GLU A 22 -3.646 -5.984 2.958 1.00 0.00 O ATOM 330 CB GLU A 22 -2.225 -3.348 3.993 1.00 0.00 C ATOM 331 CG GLU A 22 -2.392 -4.257 5.212 1.00 0.00 C ATOM 332 CD GLU A 22 -2.044 -3.512 6.503 1.00 0.00 C ATOM 333 OE1 GLU A 22 -2.808 -2.585 6.846 1.00 0.00 O ATOM 334 OE2 GLU A 22 -1.023 -3.888 7.118 1.00 0.00 O ATOM 0 H GLU A 22 -1.730 -2.326 1.783 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.302 -4.904 2.869 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.342 -2.721 4.121 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.082 -2.679 3.913 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.419 -4.619 5.262 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.750 -5.132 5.108 1.00 0.00 H new ATOM 339 N GLN A 23 -4.179 -4.328 1.513 1.00 0.00 N ATOM 340 CA GLN A 23 -5.445 -4.925 1.123 1.00 0.00 C ATOM 341 C GLN A 23 -5.363 -5.453 -0.311 1.00 0.00 C ATOM 342 O GLN A 23 -6.363 -5.472 -1.027 1.00 0.00 O ATOM 343 CB GLN A 23 -6.593 -3.924 1.274 1.00 0.00 C ATOM 344 CG GLN A 23 -6.426 -2.750 0.308 1.00 0.00 C ATOM 345 CD GLN A 23 -6.843 -1.433 0.968 1.00 0.00 C ATOM 346 OE1 GLN A 23 -6.273 -1.218 2.150 1.00 0.00 O flip ATOM 347 NE2 GLN A 23 -7.628 -0.664 0.439 1.00 0.00 N flip ATOM 0 H GLN A 23 -3.965 -3.443 1.053 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.649 -5.764 1.788 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.543 -4.423 1.084 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.626 -3.555 2.299 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.387 -2.686 -0.016 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.028 -2.920 -0.585 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.029 -0.891 -0.471 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.883 0.206 0.906 1.00 0.00 H new ATOM 354 N LEU A 24 -4.163 -5.868 -0.688 1.00 0.00 N ATOM 355 CA LEU A 24 -3.938 -6.395 -2.023 1.00 0.00 C ATOM 356 C LEU A 24 -2.459 -6.754 -2.183 1.00 0.00 C ATOM 357 O LEU A 24 -1.874 -6.532 -3.241 1.00 0.00 O ATOM 358 CB LEU A 24 -4.450 -5.414 -3.080 1.00 0.00 C ATOM 359 CG LEU A 24 -3.972 -3.968 -2.939 1.00 0.00 C ATOM 360 CD1 LEU A 24 -2.857 -3.660 -3.940 1.00 0.00 C ATOM 361 CD2 LEU A 24 -5.142 -2.989 -3.064 1.00 0.00 C ATOM 0 H LEU A 24 -3.336 -5.850 -0.092 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.507 -7.313 -2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.152 -5.780 -4.062 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.540 -5.420 -3.055 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.553 -3.842 -1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.535 -2.626 -3.819 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.013 -4.326 -3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.227 -3.808 -4.954 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.775 -1.968 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.613 -3.108 -4.040 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.873 -3.193 -2.281 1.00 0.00 H new ATOM 372 N ALA A 25 -1.898 -7.303 -1.114 1.00 0.00 N ATOM 373 CA ALA A 25 -0.498 -7.695 -1.124 1.00 0.00 C ATOM 374 C ALA A 25 -0.053 -8.007 0.306 1.00 0.00 C ATOM 375 O ALA A 25 0.938 -7.458 0.785 1.00 0.00 O ATOM 376 CB ALA A 25 0.338 -6.587 -1.766 1.00 0.00 C ATOM 0 H ALA A 25 -2.387 -7.485 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.355 -8.597 -1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.388 -6.881 -1.773 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.000 -6.423 -2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.223 -5.667 -1.194 1.00 0.00 H new ATOM 382 N GLN A 26 -0.805 -8.890 0.948 1.00 0.00 N ATOM 383 CA GLN A 26 -0.499 -9.282 2.313 1.00 0.00 C ATOM 384 C GLN A 26 -1.335 -10.499 2.715 1.00 0.00 C ATOM 385 O GLN A 26 -0.823 -11.431 3.334 1.00 0.00 O ATOM 386 CB GLN A 26 -0.724 -8.119 3.281 1.00 0.00 C ATOM 387 CG GLN A 26 -0.071 -8.399 4.635 1.00 0.00 C ATOM 388 CD GLN A 26 1.447 -8.529 4.496 1.00 0.00 C ATOM 389 OE1 GLN A 26 2.021 -9.595 4.645 1.00 0.00 O ATOM 390 NE2 GLN A 26 2.063 -7.388 4.201 1.00 0.00 N ATOM 0 H GLN A 26 -1.625 -9.345 0.548 1.00 0.00 H new ATOM 0 HA GLN A 26 0.555 -9.556 2.364 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.312 -7.203 2.857 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.793 -7.955 3.416 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.308 -7.594 5.330 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.481 -9.316 5.058 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.522 -6.530 4.090 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.076 -7.370 4.086 1.00 0.00 H new ATOM 397 N GLN A 27 -2.607 -10.452 2.347 1.00 0.00 N ATOM 398 CA GLN A 27 -3.518 -11.540 2.662 1.00 0.00 C ATOM 399 C GLN A 27 -3.796 -12.376 1.411 1.00 0.00 C ATOM 400 O GLN A 27 -4.021 -13.582 1.506 1.00 0.00 O ATOM 401 CB GLN A 27 -4.819 -11.007 3.265 1.00 0.00 C ATOM 402 CG GLN A 27 -5.451 -12.040 4.201 1.00 0.00 C ATOM 403 CD GLN A 27 -6.007 -13.227 3.410 1.00 0.00 C ATOM 404 OE1 GLN A 27 -5.412 -14.289 3.337 1.00 0.00 O ATOM 405 NE2 GLN A 27 -7.177 -12.987 2.826 1.00 0.00 N ATOM 0 H GLN A 27 -3.028 -9.678 1.834 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.046 -12.181 3.407 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.620 -10.087 3.814 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.519 -10.757 2.467 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.707 -12.391 4.917 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.251 -11.574 4.776 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.620 -12.074 2.928 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.631 -13.716 2.276 1.00 0.00 H new ATOM 412 N GLU A 28 -3.771 -11.705 0.270 1.00 0.00 N ATOM 413 CA GLU A 28 -4.018 -12.371 -0.997 1.00 0.00 C ATOM 414 C GLU A 28 -3.089 -13.577 -1.152 1.00 0.00 C ATOM 415 O GLU A 28 -3.502 -14.625 -1.648 1.00 0.00 O ATOM 416 CB GLU A 28 -3.858 -11.402 -2.169 1.00 0.00 C ATOM 417 CG GLU A 28 -4.924 -11.650 -3.237 1.00 0.00 C ATOM 418 CD GLU A 28 -6.141 -12.360 -2.642 1.00 0.00 C ATOM 419 OE1 GLU A 28 -6.921 -11.740 -1.903 1.00 0.00 O ATOM 0 H GLU A 28 -3.583 -10.705 0.196 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.048 -12.726 -1.002 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.931 -10.376 -1.809 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.866 -11.516 -2.607 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.231 -10.701 -3.677 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.504 -12.253 -4.042 1.00 0.00 H new ATOM 426 N HIS A 29 -1.851 -13.389 -0.719 1.00 0.00 N ATOM 427 CA HIS A 29 -0.859 -14.448 -0.804 1.00 0.00 C ATOM 428 C HIS A 29 -1.258 -15.599 0.121 1.00 0.00 C ATOM 429 O HIS A 29 -1.010 -16.764 -0.189 1.00 0.00 O ATOM 430 CB HIS A 29 0.540 -13.906 -0.506 1.00 0.00 C ATOM 431 CG HIS A 29 0.909 -13.928 0.958 1.00 0.00 C ATOM 432 ND1 HIS A 29 0.146 -13.306 1.933 1.00 0.00 N ATOM 433 CD2 HIS A 29 1.964 -14.502 1.604 1.00 0.00 C ATOM 434 CE1 HIS A 29 0.727 -13.504 3.107 1.00 0.00 C ATOM 435 NE2 HIS A 29 1.853 -14.245 2.901 1.00 0.00 N ATOM 0 H HIS A 29 -1.512 -12.519 -0.308 1.00 0.00 H new ATOM 0 HA HIS A 29 -0.825 -14.840 -1.821 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.271 -14.491 -1.063 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.607 -12.881 -0.871 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.716 -12.785 1.774 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.756 -15.070 1.139 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.371 -13.142 4.060 1.00 0.00 H new ATOM 443 N SER A 30 -1.871 -15.235 1.237 1.00 0.00 N ATOM 444 CA SER A 30 -2.307 -16.223 2.209 1.00 0.00 C ATOM 445 C SER A 30 -3.562 -16.936 1.703 1.00 0.00 C ATOM 446 O SER A 30 -4.083 -17.831 2.368 1.00 0.00 O ATOM 447 CB SER A 30 -2.575 -15.577 3.570 1.00 0.00 C ATOM 448 OG SER A 30 -3.172 -16.491 4.487 1.00 0.00 O ATOM 0 H SER A 30 -2.076 -14.269 1.490 1.00 0.00 H new ATOM 0 HA SER A 30 -1.508 -16.954 2.336 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.638 -15.206 3.986 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.229 -14.715 3.440 1.00 0.00 H new ATOM 0 HG SER A 30 -3.657 -17.183 3.990 1.00 0.00 H new ATOM 453 N LYS A 31 -4.013 -16.512 0.532 1.00 0.00 N ATOM 454 CA LYS A 31 -5.199 -17.098 -0.071 1.00 0.00 C ATOM 455 C LYS A 31 -4.775 -18.113 -1.135 1.00 0.00 C ATOM 456 O LYS A 31 -5.444 -19.125 -1.333 1.00 0.00 O ATOM 457 CB LYS A 31 -6.128 -16.004 -0.598 1.00 0.00 C ATOM 458 CG LYS A 31 -7.116 -16.571 -1.621 1.00 0.00 C ATOM 459 CD LYS A 31 -6.789 -16.076 -3.031 1.00 0.00 C ATOM 460 CE LYS A 31 -6.803 -14.548 -3.093 1.00 0.00 C ATOM 461 NZ LYS A 31 -5.579 -13.993 -2.473 1.00 0.00 N ATOM 0 H LYS A 31 -3.579 -15.769 -0.016 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.778 -17.642 0.675 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.675 -15.555 0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.538 -15.211 -1.057 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.084 -17.660 -1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.131 -16.276 -1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.809 -16.447 -3.332 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.514 -16.479 -3.739 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.873 -14.221 -4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.684 -14.165 -2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.843 -13.304 -1.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.028 -14.763 -2.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.004 -13.522 -3.201 1.00 0.00 H new ATOM 473 N ARG A 32 -3.667 -17.804 -1.792 1.00 0.00 N ATOM 474 CA ARG A 32 -3.146 -18.677 -2.832 1.00 0.00 C ATOM 475 C ARG A 32 -2.225 -19.736 -2.224 1.00 0.00 C ATOM 476 O ARG A 32 -2.297 -20.909 -2.587 1.00 0.00 O ATOM 477 CB ARG A 32 -2.371 -17.879 -3.883 1.00 0.00 C ATOM 478 CG ARG A 32 -1.099 -17.276 -3.285 1.00 0.00 C ATOM 479 CD ARG A 32 -0.418 -16.334 -4.280 1.00 0.00 C ATOM 480 NE ARG A 32 0.724 -17.020 -4.926 1.00 0.00 N ATOM 481 CZ ARG A 32 1.762 -16.385 -5.487 1.00 0.00 C ATOM 482 NH1 ARG A 32 1.807 -15.045 -5.486 1.00 0.00 N ATOM 483 NH2 ARG A 32 2.754 -17.089 -6.050 1.00 0.00 N ATOM 0 H ARG A 32 -3.115 -16.962 -1.625 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.995 -19.163 -3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.112 -18.528 -4.719 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.003 -17.084 -4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.344 -16.732 -2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.411 -18.074 -3.005 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.134 -16.011 -5.036 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.071 -15.438 -3.766 1.00 0.00 H new ATOM 0 HE ARG A 32 0.720 -18.040 -4.945 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.051 -14.510 -5.058 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.597 -14.561 -5.913 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.719 -18.108 -6.051 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.544 -16.605 -6.477 1.00 0.00 H new ATOM 494 N LYS A 33 -1.380 -19.285 -1.308 1.00 0.00 N ATOM 495 CA LYS A 33 -0.446 -20.180 -0.646 1.00 0.00 C ATOM 496 C LYS A 33 -1.223 -21.169 0.225 1.00 0.00 C ATOM 497 O LYS A 33 -0.658 -22.141 0.722 1.00 0.00 O ATOM 498 CB LYS A 33 0.609 -19.380 0.122 1.00 0.00 C ATOM 499 CG LYS A 33 0.030 -18.817 1.422 1.00 0.00 C ATOM 500 CD LYS A 33 0.739 -19.411 2.640 1.00 0.00 C ATOM 501 CE LYS A 33 -0.254 -19.692 3.769 1.00 0.00 C ATOM 502 NZ LYS A 33 0.442 -19.724 5.075 1.00 0.00 N ATOM 0 H LYS A 33 -1.323 -18.312 -1.009 1.00 0.00 H new ATOM 0 HA LYS A 33 0.105 -20.767 -1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.463 -20.019 0.347 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.976 -18.564 -0.500 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.133 -17.732 1.430 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.036 -19.037 1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.244 -20.334 2.357 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.508 -18.722 2.990 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.027 -18.924 3.781 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.754 -20.645 3.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.246 -19.916 5.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.164 -20.473 5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.899 -18.806 5.248 1.00 0.00 H new ATOM 512 N LEU A 34 -2.508 -20.886 0.382 1.00 0.00 N ATOM 513 CA LEU A 34 -3.370 -21.738 1.184 1.00 0.00 C ATOM 514 C LEU A 34 -3.020 -23.204 0.918 1.00 0.00 C ATOM 515 O LEU A 34 -2.769 -23.964 1.851 1.00 0.00 O ATOM 516 CB LEU A 34 -4.840 -21.403 0.933 1.00 0.00 C ATOM 517 CG LEU A 34 -5.858 -22.178 1.772 1.00 0.00 C ATOM 518 CD1 LEU A 34 -7.023 -21.278 2.191 1.00 0.00 C ATOM 519 CD2 LEU A 34 -6.338 -23.429 1.033 1.00 0.00 C ATOM 0 H LEU A 34 -2.973 -20.078 -0.033 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.203 -21.556 2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.985 -20.338 1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.057 -21.580 -0.120 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.365 -22.512 2.685 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.732 -21.854 2.786 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.644 -20.445 2.783 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.524 -20.893 1.302 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.061 -23.962 1.651 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.808 -23.139 0.093 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.487 -24.079 0.827 1.00 0.00 H new HETATM 530 N NLE A 35 -3.013 -23.555 -0.359 1.00 0.00 N HETATM 531 CA NLE A 35 -2.698 -24.917 -0.759 1.00 0.00 C HETATM 532 C NLE A 35 -1.394 -24.965 -1.558 1.00 0.00 C HETATM 533 O NLE A 35 -1.312 -25.648 -2.577 1.00 0.00 O HETATM 534 CB NLE A 35 -3.847 -25.487 -1.608 1.00 0.00 C HETATM 535 CG NLE A 35 -4.235 -26.877 -1.074 1.00 0.00 C HETATM 536 CD NLE A 35 -3.323 -27.941 -1.710 1.00 0.00 C HETATM 537 CE NLE A 35 -3.978 -28.471 -2.998 1.00 0.00 C HETATM 0 HG3 NLE A 35 -4.139 -26.902 0.011 1.00 0.00 H new HETATM 0 HG2 NLE A 35 -5.278 -27.090 -1.307 1.00 0.00 H new HETATM 0 HE3 NLE A 35 -4.944 -28.916 -2.759 1.00 0.00 H new HETATM 0 HE2 NLE A 35 -4.121 -27.648 -3.699 1.00 0.00 H new HETATM 0 HE1 NLE A 35 -3.334 -29.225 -3.450 1.00 0.00 H new HETATM 0 HD3 NLE A 35 -2.347 -27.512 -1.935 1.00 0.00 H new HETATM 0 HD2 NLE A 35 -3.157 -28.760 -1.010 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -4.707 -24.818 -1.572 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -3.542 -25.558 -2.652 1.00 0.00 H new HETATM 0 HA NLE A 35 -2.573 -25.519 0.141 1.00 0.00 H new ATOM 549 N GLU A 36 -0.406 -24.231 -1.065 1.00 0.00 N ATOM 550 CA GLU A 36 0.889 -24.182 -1.720 1.00 0.00 C ATOM 551 C GLU A 36 1.703 -25.432 -1.379 1.00 0.00 C ATOM 552 O GLU A 36 2.078 -26.195 -2.268 1.00 0.00 O ATOM 553 CB GLU A 36 1.650 -22.911 -1.337 1.00 0.00 C ATOM 554 CG GLU A 36 2.001 -22.087 -2.578 1.00 0.00 C ATOM 555 CD GLU A 36 0.766 -21.861 -3.453 1.00 0.00 C ATOM 556 OE1 GLU A 36 -0.335 -22.224 -2.986 1.00 0.00 O ATOM 557 OE2 GLU A 36 0.951 -21.330 -4.570 1.00 0.00 O ATOM 0 H GLU A 36 -0.478 -23.666 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 36 0.729 -24.159 -2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.045 -22.311 -0.657 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.562 -23.176 -0.802 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.417 -21.126 -2.275 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.771 -22.601 -3.154 1.00 0.00 H new ATOM 562 N ILE A 37 1.953 -25.603 -0.089 1.00 0.00 N ATOM 563 CA ILE A 37 2.717 -26.747 0.380 1.00 0.00 C ATOM 564 C ILE A 37 2.675 -26.790 1.908 1.00 0.00 C ATOM 565 O ILE A 37 2.327 -25.801 2.552 1.00 0.00 O ATOM 566 CB ILE A 37 4.134 -26.718 -0.196 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.631 -28.133 -0.502 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.088 -25.963 0.733 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.854 -28.746 -1.669 1.00 0.00 C ATOM 0 H ILE A 37 1.640 -24.969 0.646 1.00 0.00 H new ATOM 0 HA ILE A 37 2.272 -27.675 0.022 1.00 0.00 H new ATOM 0 HB ILE A 37 4.108 -26.175 -1.141 1.00 0.00 H new ATOM 0 HG12 ILE A 37 5.694 -28.105 -0.743 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.521 -28.760 0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.088 -25.957 0.300 1.00 0.00 H new ATOM 0 HG22 ILE A 37 4.740 -24.937 0.856 1.00 0.00 H new ATOM 0 HG23 ILE A 37 5.116 -26.456 1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.227 -29.751 -1.866 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.795 -28.795 -1.415 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.986 -28.129 -2.558 1.00 0.00 H new ATOM 580 N ILE A 38 3.036 -27.946 2.446 1.00 0.00 N ATOM 581 CA ILE A 38 3.043 -28.131 3.888 1.00 0.00 C ATOM 582 C ILE A 38 3.915 -27.052 4.531 1.00 0.00 C ATOM 583 O ILE A 38 3.778 -26.765 5.719 1.00 0.00 O ATOM 584 CB ILE A 38 3.469 -29.558 4.242 1.00 0.00 C ATOM 585 CG1 ILE A 38 4.827 -29.895 3.622 1.00 0.00 C ATOM 586 CG2 ILE A 38 2.390 -30.567 3.843 1.00 0.00 C ATOM 587 CD1 ILE A 38 5.955 -29.705 4.638 1.00 0.00 C ATOM 0 H ILE A 38 3.326 -28.764 1.910 1.00 0.00 H new ATOM 0 HA ILE A 38 2.038 -28.013 4.293 1.00 0.00 H new ATOM 0 HB ILE A 38 3.585 -29.621 5.324 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.823 -30.925 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.003 -29.259 2.755 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.718 -31.573 4.105 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.464 -30.338 4.371 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.218 -30.510 2.768 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.909 -29.951 4.172 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.972 -28.668 4.974 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.789 -30.360 5.493 1.00 0.00 H new TER 598 ILE A 38