USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 299 hydrogens (3 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 Set 1.1: A 7 HIS : no HD1:sc= 0 X(o=-0.12,f=-0.037) USER MOD Set 1.2: A 8 ASN : amide:sc= 0 X(o=-0.12,f=-0.037) USER MOD Set 1.3: A 12 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.068) USER MOD Single : A 4 GLN : amide:sc= -0.291 K(o=-0.29,f=-3.7!) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 0.0031 (180deg=-0.1) USER MOD Single : A 14 ASN : amide:sc= -2.53 K(o=-2.5,f=-3.8!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0782 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= 0.537 (180deg=0.396) USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= 0.529 (180deg=0.277) USER MOD Single : A 27 GLN : amide:sc= 0.14 K(o=0.14,f=-4.3!) USER MOD Single : A 30 HIS : no HD1:sc= -1.84 K(o=-1.8,f=-3.3!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 14.342 -4.008 -0.495 1.00 0.00 C HETATM 2 O ACE A 1 13.174 -4.238 -0.253 1.00 0.00 O HETATM 3 CH3 ACE A 1 15.218 -3.270 0.518 1.00 0.00 C HETATM 0 H1 ACE A 1 16.055 -3.906 0.806 1.00 0.00 H new HETATM 0 H2 ACE A 1 15.597 -2.351 0.070 1.00 0.00 H new HETATM 0 H3 ACE A 1 14.627 -3.026 1.401 1.00 0.00 H new ATOM 7 N GLU A 2 14.904 -4.371 -1.630 1.00 0.00 N ATOM 8 CA GLU A 2 14.123 -5.091 -2.705 1.00 0.00 C ATOM 9 C GLU A 2 13.996 -6.614 -2.430 1.00 0.00 C ATOM 10 O GLU A 2 13.320 -7.303 -3.175 1.00 0.00 O ATOM 11 CB GLU A 2 14.836 -4.894 -4.056 1.00 0.00 C ATOM 12 CG GLU A 2 14.541 -3.492 -4.612 1.00 0.00 C ATOM 13 CD GLU A 2 15.650 -2.513 -4.201 1.00 0.00 C ATOM 14 OE1 GLU A 2 16.640 -2.440 -4.909 1.00 0.00 O ATOM 15 OE2 GLU A 2 15.491 -1.854 -3.185 1.00 0.00 O ATOM 0 H GLU A 2 15.882 -4.198 -1.863 1.00 0.00 H new ATOM 0 HA GLU A 2 13.118 -4.670 -2.718 1.00 0.00 H new ATOM 0 HB2 GLU A 2 15.911 -5.025 -3.931 1.00 0.00 H new ATOM 0 HB3 GLU A 2 14.503 -5.652 -4.765 1.00 0.00 H new ATOM 0 HG2 GLU A 2 14.466 -3.532 -5.699 1.00 0.00 H new ATOM 0 HG3 GLU A 2 13.579 -3.140 -4.239 1.00 0.00 H new ATOM 22 N ILE A 3 14.642 -7.152 -1.401 1.00 0.00 N ATOM 23 CA ILE A 3 14.555 -8.637 -1.136 1.00 0.00 C ATOM 24 C ILE A 3 13.628 -8.940 0.059 1.00 0.00 C ATOM 25 O ILE A 3 12.907 -9.919 0.010 1.00 0.00 O ATOM 26 CB ILE A 3 15.967 -9.211 -0.863 1.00 0.00 C ATOM 27 CG1 ILE A 3 16.978 -8.739 -1.940 1.00 0.00 C ATOM 28 CG2 ILE A 3 15.918 -10.748 -0.848 1.00 0.00 C ATOM 29 CD1 ILE A 3 16.515 -9.136 -3.353 1.00 0.00 C ATOM 0 H ILE A 3 15.219 -6.629 -0.742 1.00 0.00 H new ATOM 0 HA ILE A 3 14.134 -9.112 -2.022 1.00 0.00 H new ATOM 0 HB ILE A 3 16.296 -8.845 0.109 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.094 -7.657 -1.884 1.00 0.00 H new ATOM 0 HG13 ILE A 3 17.957 -9.175 -1.740 1.00 0.00 H new ATOM 0 HG21 ILE A 3 16.916 -11.142 -0.655 1.00 0.00 H new ATOM 0 HG22 ILE A 3 15.238 -11.083 -0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 3 15.565 -11.110 -1.814 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.245 -8.791 -4.085 1.00 0.00 H new ATOM 0 HD12 ILE A 3 16.424 -10.220 -3.415 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.548 -8.678 -3.561 1.00 0.00 H new ATOM 41 N GLN A 4 13.641 -8.126 1.120 1.00 0.00 N ATOM 42 CA GLN A 4 12.739 -8.382 2.322 1.00 0.00 C ATOM 43 C GLN A 4 11.275 -8.435 1.855 1.00 0.00 C ATOM 44 O GLN A 4 10.670 -7.412 1.639 1.00 0.00 O ATOM 45 CB GLN A 4 12.927 -7.296 3.416 1.00 0.00 C ATOM 46 CG GLN A 4 12.956 -5.877 2.813 1.00 0.00 C ATOM 47 CD GLN A 4 14.359 -5.279 2.957 1.00 0.00 C ATOM 48 OE1 GLN A 4 15.301 -5.763 2.362 1.00 0.00 O ATOM 49 NE2 GLN A 4 14.542 -4.237 3.723 1.00 0.00 N ATOM 0 H GLN A 4 14.235 -7.301 1.202 1.00 0.00 H new ATOM 0 HA GLN A 4 13.014 -9.338 2.767 1.00 0.00 H new ATOM 0 HB2 GLN A 4 12.117 -7.366 4.142 1.00 0.00 H new ATOM 0 HB3 GLN A 4 13.855 -7.481 3.956 1.00 0.00 H new ATOM 0 HG2 GLN A 4 12.673 -5.913 1.761 1.00 0.00 H new ATOM 0 HG3 GLN A 4 12.227 -5.243 3.318 1.00 0.00 H new ATOM 0 HE21 GLN A 4 13.754 -3.828 4.224 1.00 0.00 H new ATOM 0 HE22 GLN A 4 15.473 -3.833 3.820 1.00 0.00 H new ATOM 58 N LEU A 5 10.750 -9.652 1.630 1.00 0.00 N ATOM 59 CA LEU A 5 9.342 -9.868 1.088 1.00 0.00 C ATOM 60 C LEU A 5 9.095 -8.960 -0.163 1.00 0.00 C ATOM 61 O LEU A 5 7.997 -8.489 -0.397 1.00 0.00 O ATOM 62 CB LEU A 5 8.296 -9.631 2.212 1.00 0.00 C ATOM 63 CG LEU A 5 8.021 -8.130 2.445 1.00 0.00 C ATOM 64 CD1 LEU A 5 6.535 -7.851 2.264 1.00 0.00 C ATOM 65 CD2 LEU A 5 8.458 -7.739 3.857 1.00 0.00 C ATOM 0 H LEU A 5 11.258 -10.519 1.806 1.00 0.00 H new ATOM 0 HA LEU A 5 9.232 -10.901 0.757 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.364 -10.133 1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.652 -10.082 3.138 1.00 0.00 H new ATOM 0 HG LEU A 5 8.586 -7.541 1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.341 -6.791 2.429 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.235 -8.122 1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.964 -8.440 2.982 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.262 -6.679 4.018 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.900 -8.326 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.524 -7.933 3.975 1.00 0.00 H new ATOM 77 N MET A 6 10.160 -8.692 -0.921 1.00 0.00 N ATOM 78 CA MET A 6 10.132 -7.781 -2.125 1.00 0.00 C ATOM 79 C MET A 6 9.533 -6.409 -1.698 1.00 0.00 C ATOM 80 O MET A 6 8.676 -5.823 -2.343 1.00 0.00 O ATOM 81 CB MET A 6 9.440 -8.473 -3.334 1.00 0.00 C ATOM 82 CG MET A 6 7.911 -8.288 -3.365 1.00 0.00 C ATOM 83 SD MET A 6 7.110 -9.888 -3.637 1.00 0.00 S ATOM 84 CE MET A 6 5.527 -9.251 -4.239 1.00 0.00 C ATOM 0 H MET A 6 11.081 -9.090 -0.738 1.00 0.00 H new ATOM 0 HA MET A 6 11.138 -7.574 -2.490 1.00 0.00 H new ATOM 0 HB2 MET A 6 9.863 -8.078 -4.258 1.00 0.00 H new ATOM 0 HB3 MET A 6 9.667 -9.539 -3.309 1.00 0.00 H new ATOM 0 HG2 MET A 6 7.568 -7.854 -2.426 1.00 0.00 H new ATOM 0 HG3 MET A 6 7.635 -7.593 -4.158 1.00 0.00 H new ATOM 0 HE1 MET A 6 4.864 -10.084 -4.472 1.00 0.00 H new ATOM 0 HE2 MET A 6 5.070 -8.628 -3.470 1.00 0.00 H new ATOM 0 HE3 MET A 6 5.692 -8.656 -5.137 1.00 0.00 H new ATOM 94 N HIS A 7 10.023 -5.927 -0.560 1.00 0.00 N ATOM 95 CA HIS A 7 9.575 -4.638 0.054 1.00 0.00 C ATOM 96 C HIS A 7 9.703 -3.475 -0.954 1.00 0.00 C ATOM 97 O HIS A 7 8.757 -2.737 -1.139 1.00 0.00 O ATOM 98 CB HIS A 7 10.433 -4.397 1.326 1.00 0.00 C ATOM 99 CG HIS A 7 10.361 -2.953 1.771 1.00 0.00 C ATOM 100 ND1 HIS A 7 9.209 -2.396 2.303 1.00 0.00 N ATOM 101 CD2 HIS A 7 11.285 -1.939 1.729 1.00 0.00 C ATOM 102 CE1 HIS A 7 9.467 -1.100 2.556 1.00 0.00 C ATOM 103 NE2 HIS A 7 10.718 -0.770 2.225 1.00 0.00 N ATOM 0 H HIS A 7 10.745 -6.405 -0.020 1.00 0.00 H new ATOM 0 HA HIS A 7 8.522 -4.691 0.329 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.085 -5.046 2.130 1.00 0.00 H new ATOM 0 HB3 HIS A 7 11.470 -4.667 1.125 1.00 0.00 H new ATOM 0 HD2 HIS A 7 12.298 -2.034 1.366 1.00 0.00 H new ATOM 0 HE1 HIS A 7 8.750 -0.410 2.976 1.00 0.00 H new ATOM 0 HE2 HIS A 7 11.162 0.144 2.316 1.00 0.00 H new ATOM 111 N ASN A 8 10.847 -3.313 -1.601 1.00 0.00 N ATOM 112 CA ASN A 8 11.012 -2.193 -2.590 1.00 0.00 C ATOM 113 C ASN A 8 10.692 -2.679 -4.031 1.00 0.00 C ATOM 114 O ASN A 8 11.391 -2.360 -4.982 1.00 0.00 O ATOM 115 CB ASN A 8 12.438 -1.622 -2.489 1.00 0.00 C ATOM 116 CG ASN A 8 12.381 -0.224 -1.869 1.00 0.00 C ATOM 117 OD1 ASN A 8 12.636 -0.060 -0.694 1.00 0.00 O ATOM 118 ND2 ASN A 8 12.047 0.798 -2.612 1.00 0.00 N ATOM 0 H ASN A 8 11.667 -3.908 -1.484 1.00 0.00 H new ATOM 0 HA ASN A 8 10.305 -1.398 -2.354 1.00 0.00 H new ATOM 0 HB2 ASN A 8 13.062 -2.277 -1.881 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.894 -1.575 -3.478 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.001 1.732 -2.204 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.832 0.662 -3.600 1.00 0.00 H new ATOM 125 N LEU A 9 9.604 -3.416 -4.186 1.00 0.00 N ATOM 126 CA LEU A 9 9.166 -3.914 -5.534 1.00 0.00 C ATOM 127 C LEU A 9 7.684 -3.541 -5.729 1.00 0.00 C ATOM 128 O LEU A 9 7.330 -2.909 -6.708 1.00 0.00 O ATOM 129 CB LEU A 9 9.338 -5.444 -5.611 1.00 0.00 C ATOM 130 CG LEU A 9 10.623 -5.790 -6.377 1.00 0.00 C ATOM 131 CD1 LEU A 9 11.817 -5.764 -5.422 1.00 0.00 C ATOM 132 CD2 LEU A 9 10.493 -7.191 -6.986 1.00 0.00 C ATOM 0 H LEU A 9 8.994 -3.695 -3.418 1.00 0.00 H new ATOM 0 HA LEU A 9 9.773 -3.459 -6.317 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.379 -5.865 -4.606 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.477 -5.890 -6.108 1.00 0.00 H new ATOM 0 HG LEU A 9 10.777 -5.057 -7.169 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.727 -6.010 -5.970 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.913 -4.769 -4.987 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.663 -6.494 -4.627 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.405 -7.437 -7.530 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.336 -7.920 -6.191 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.645 -7.213 -7.671 1.00 0.00 H new ATOM 144 N GLY A 10 6.832 -3.922 -4.785 1.00 0.00 N ATOM 145 CA GLY A 10 5.366 -3.596 -4.858 1.00 0.00 C ATOM 146 C GLY A 10 4.963 -2.730 -3.647 1.00 0.00 C ATOM 147 O GLY A 10 4.279 -1.736 -3.805 1.00 0.00 O ATOM 0 H GLY A 10 7.103 -4.453 -3.957 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.148 -3.066 -5.785 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.780 -4.515 -4.871 1.00 0.00 H new ATOM 151 N LYS A 11 5.393 -3.102 -2.441 1.00 0.00 N ATOM 152 CA LYS A 11 5.053 -2.303 -1.204 1.00 0.00 C ATOM 153 C LYS A 11 5.774 -0.931 -1.215 1.00 0.00 C ATOM 154 O LYS A 11 5.281 0.031 -0.657 1.00 0.00 O ATOM 155 CB LYS A 11 5.458 -3.094 0.055 1.00 0.00 C ATOM 156 CG LYS A 11 4.287 -3.126 1.051 1.00 0.00 C ATOM 157 CD LYS A 11 3.200 -4.092 0.555 1.00 0.00 C ATOM 158 CE LYS A 11 1.971 -4.009 1.472 1.00 0.00 C ATOM 159 NZ LYS A 11 0.776 -4.580 0.777 1.00 0.00 N ATOM 0 H LYS A 11 5.966 -3.928 -2.268 1.00 0.00 H new ATOM 0 HA LYS A 11 3.977 -2.126 -1.194 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.742 -4.110 -0.219 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.330 -2.634 0.520 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.643 -3.439 2.033 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.870 -2.126 1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.919 -3.843 -0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.586 -5.111 0.540 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.159 -4.554 2.397 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.781 -2.971 1.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.010 -4.724 1.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.457 -3.922 0.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.029 -5.491 0.344 1.00 0.00 H new ATOM 173 N HIS A 12 6.925 -0.839 -1.852 1.00 0.00 N ATOM 174 CA HIS A 12 7.672 0.455 -1.928 1.00 0.00 C ATOM 175 C HIS A 12 8.236 0.577 -3.333 1.00 0.00 C ATOM 176 O HIS A 12 8.862 -0.337 -3.845 1.00 0.00 O ATOM 177 CB HIS A 12 8.788 0.487 -0.867 1.00 0.00 C ATOM 178 CG HIS A 12 9.328 1.887 -0.696 1.00 0.00 C ATOM 179 ND1 HIS A 12 10.517 2.135 -0.028 1.00 0.00 N ATOM 180 CD2 HIS A 12 8.862 3.119 -1.097 1.00 0.00 C ATOM 181 CE1 HIS A 12 10.723 3.466 -0.046 1.00 0.00 C ATOM 182 NE2 HIS A 12 9.745 4.111 -0.685 1.00 0.00 N ATOM 0 H HIS A 12 7.380 -1.619 -2.327 1.00 0.00 H new ATOM 0 HA HIS A 12 7.013 1.299 -1.723 1.00 0.00 H new ATOM 0 HB2 HIS A 12 8.401 0.123 0.085 1.00 0.00 H new ATOM 0 HB3 HIS A 12 9.594 -0.185 -1.161 1.00 0.00 H new ATOM 0 HD2 HIS A 12 7.949 3.289 -1.648 1.00 0.00 H new ATOM 0 HE1 HIS A 12 11.577 3.952 0.403 1.00 0.00 H new ATOM 0 HE2 HIS A 12 9.663 5.116 -0.838 1.00 0.00 H new ATOM 190 N LEU A 13 7.947 1.685 -3.979 1.00 0.00 N ATOM 191 CA LEU A 13 8.375 1.874 -5.391 1.00 0.00 C ATOM 192 C LEU A 13 8.166 3.350 -5.848 1.00 0.00 C ATOM 193 O LEU A 13 8.699 4.249 -5.219 1.00 0.00 O ATOM 194 CB LEU A 13 7.634 0.824 -6.285 1.00 0.00 C ATOM 195 CG LEU A 13 6.067 0.885 -6.257 1.00 0.00 C ATOM 196 CD1 LEU A 13 5.515 -0.522 -6.439 1.00 0.00 C ATOM 197 CD2 LEU A 13 5.453 1.477 -4.978 1.00 0.00 C ATOM 0 H LEU A 13 7.429 2.468 -3.579 1.00 0.00 H new ATOM 0 HA LEU A 13 9.446 1.696 -5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.965 0.955 -7.315 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.945 -0.173 -5.974 1.00 0.00 H new ATOM 0 HG LEU A 13 5.790 1.559 -7.067 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.426 -0.491 -6.421 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.851 -0.924 -7.395 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.873 -1.161 -5.631 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.366 1.474 -5.061 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.753 0.877 -4.119 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.804 2.501 -4.846 1.00 0.00 H new ATOM 209 N ASN A 14 7.460 3.613 -6.949 1.00 0.00 N ATOM 210 CA ASN A 14 7.298 5.029 -7.450 1.00 0.00 C ATOM 211 C ASN A 14 5.865 5.273 -7.953 1.00 0.00 C ATOM 212 O ASN A 14 5.212 6.175 -7.459 1.00 0.00 O ATOM 213 CB ASN A 14 8.317 5.319 -8.587 1.00 0.00 C ATOM 214 CG ASN A 14 8.629 4.033 -9.368 1.00 0.00 C ATOM 215 OD1 ASN A 14 8.147 3.849 -10.466 1.00 0.00 O ATOM 216 ND2 ASN A 14 9.422 3.136 -8.834 1.00 0.00 N ATOM 0 H ASN A 14 6.993 2.904 -7.515 1.00 0.00 H new ATOM 0 HA ASN A 14 7.491 5.706 -6.618 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.913 6.073 -9.262 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.235 5.728 -8.165 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.637 2.278 -9.342 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.824 3.296 -7.911 1.00 0.00 H new ATOM 223 N SER A 15 5.362 4.494 -8.920 1.00 0.00 N ATOM 224 CA SER A 15 3.949 4.725 -9.421 1.00 0.00 C ATOM 225 C SER A 15 3.498 3.653 -10.417 1.00 0.00 C ATOM 226 O SER A 15 2.544 2.959 -10.148 1.00 0.00 O ATOM 227 CB SER A 15 3.840 6.100 -10.080 1.00 0.00 C ATOM 228 OG SER A 15 4.805 6.222 -11.126 1.00 0.00 O ATOM 0 H SER A 15 5.863 3.727 -9.370 1.00 0.00 H new ATOM 0 HA SER A 15 3.294 4.670 -8.551 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.837 6.240 -10.482 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.998 6.881 -9.337 1.00 0.00 H new ATOM 0 HG SER A 15 4.726 7.105 -11.543 1.00 0.00 H new ATOM 234 N MET A 16 4.160 3.497 -11.548 1.00 0.00 N ATOM 235 CA MET A 16 3.737 2.417 -12.509 1.00 0.00 C ATOM 236 C MET A 16 4.255 1.070 -11.984 1.00 0.00 C ATOM 237 O MET A 16 3.689 0.036 -12.301 1.00 0.00 O ATOM 238 CB MET A 16 4.274 2.690 -13.922 1.00 0.00 C ATOM 239 CG MET A 16 3.493 3.841 -14.568 1.00 0.00 C ATOM 240 SD MET A 16 2.852 3.313 -16.179 1.00 0.00 S ATOM 241 CE MET A 16 4.360 3.595 -17.141 1.00 0.00 C ATOM 0 H MET A 16 4.959 4.059 -11.843 1.00 0.00 H new ATOM 0 HA MET A 16 2.649 2.397 -12.576 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.334 2.940 -13.875 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.186 1.792 -14.533 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.671 4.145 -13.920 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.140 4.710 -14.690 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.182 3.328 -18.183 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.640 4.646 -17.078 1.00 0.00 H new ATOM 0 HE3 MET A 16 5.167 2.980 -16.742 1.00 0.00 H new ATOM 251 N GLU A 17 5.246 1.079 -11.093 1.00 0.00 N ATOM 252 CA GLU A 17 5.677 -0.213 -10.449 1.00 0.00 C ATOM 253 C GLU A 17 4.570 -0.586 -9.469 1.00 0.00 C ATOM 254 O GLU A 17 4.306 -1.754 -9.230 1.00 0.00 O ATOM 255 CB GLU A 17 6.978 -0.080 -9.644 1.00 0.00 C ATOM 256 CG GLU A 17 8.081 0.609 -10.440 1.00 0.00 C ATOM 257 CD GLU A 17 8.227 0.011 -11.850 1.00 0.00 C ATOM 258 OE1 GLU A 17 8.788 -1.067 -11.964 1.00 0.00 O ATOM 259 OE2 GLU A 17 7.778 0.648 -12.792 1.00 0.00 O ATOM 0 H GLU A 17 5.759 1.909 -10.795 1.00 0.00 H new ATOM 0 HA GLU A 17 5.851 -0.952 -11.231 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.783 0.485 -8.733 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.317 -1.070 -9.339 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.862 1.674 -10.518 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.027 0.516 -9.906 1.00 0.00 H new ATOM 266 N ARG A 18 3.910 0.426 -8.908 1.00 0.00 N ATOM 267 CA ARG A 18 2.823 0.185 -7.960 1.00 0.00 C ATOM 268 C ARG A 18 1.508 0.107 -8.697 1.00 0.00 C ATOM 269 O ARG A 18 1.173 -0.967 -9.126 1.00 0.00 O ATOM 270 CB ARG A 18 2.716 1.255 -6.877 1.00 0.00 C ATOM 271 CG ARG A 18 3.346 2.600 -7.181 1.00 0.00 C ATOM 272 CD ARG A 18 2.450 3.619 -6.519 1.00 0.00 C ATOM 273 NE ARG A 18 3.230 4.797 -6.042 1.00 0.00 N ATOM 274 CZ ARG A 18 2.610 5.854 -5.591 1.00 0.00 C ATOM 275 NH1 ARG A 18 2.214 5.893 -4.341 1.00 0.00 N ATOM 276 NH2 ARG A 18 2.392 6.872 -6.390 1.00 0.00 N ATOM 0 H ARG A 18 4.106 1.410 -9.090 1.00 0.00 H new ATOM 0 HA ARG A 18 3.052 -0.759 -7.465 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.660 1.416 -6.661 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.172 0.864 -5.967 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.362 2.656 -6.789 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.409 2.771 -8.256 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.686 3.947 -7.224 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.931 3.159 -5.678 1.00 0.00 H new ATOM 0 HE ARG A 18 4.249 4.777 -6.068 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.391 5.099 -3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.729 6.717 -3.985 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.707 6.836 -7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.908 7.699 -6.041 1.00 0.00 H new ATOM 290 N VAL A 19 0.794 1.251 -8.852 1.00 0.00 N ATOM 291 CA VAL A 19 -0.536 1.368 -9.557 1.00 0.00 C ATOM 292 C VAL A 19 -1.522 0.268 -9.088 1.00 0.00 C ATOM 293 O VAL A 19 -2.454 0.558 -8.359 1.00 0.00 O ATOM 294 CB VAL A 19 -0.332 1.427 -11.106 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.950 0.695 -11.497 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.522 0.811 -11.868 1.00 0.00 C ATOM 0 H VAL A 19 1.123 2.145 -8.487 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.008 2.310 -9.279 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.260 2.479 -11.382 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.081 0.743 -12.578 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.802 1.166 -11.007 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.883 -0.347 -11.186 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.339 0.873 -12.941 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.637 -0.234 -11.579 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.433 1.358 -11.624 1.00 0.00 H new ATOM 306 N GLU A 20 -1.256 -0.983 -9.415 1.00 0.00 N ATOM 307 CA GLU A 20 -2.083 -2.125 -8.901 1.00 0.00 C ATOM 308 C GLU A 20 -1.955 -2.110 -7.360 1.00 0.00 C ATOM 309 O GLU A 20 -2.902 -2.382 -6.650 1.00 0.00 O ATOM 310 CB GLU A 20 -1.545 -3.456 -9.442 1.00 0.00 C ATOM 311 CG GLU A 20 -2.713 -4.435 -9.648 1.00 0.00 C ATOM 312 CD GLU A 20 -2.681 -5.540 -8.577 1.00 0.00 C ATOM 313 OE1 GLU A 20 -2.878 -5.228 -7.410 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.472 -6.683 -8.943 1.00 0.00 O ATOM 0 H GLU A 20 -0.488 -1.261 -10.026 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.121 -2.023 -9.219 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.022 -3.293 -10.385 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.821 -3.878 -8.745 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.660 -3.897 -9.597 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.652 -4.880 -10.641 1.00 0.00 H new ATOM 321 N TRP A 21 -0.774 -1.706 -6.872 1.00 0.00 N ATOM 322 CA TRP A 21 -0.488 -1.539 -5.422 1.00 0.00 C ATOM 323 C TRP A 21 -1.573 -0.686 -4.793 1.00 0.00 C ATOM 324 O TRP A 21 -2.039 -0.959 -3.710 1.00 0.00 O ATOM 325 CB TRP A 21 0.872 -0.797 -5.368 1.00 0.00 C ATOM 326 CG TRP A 21 0.915 0.474 -4.510 1.00 0.00 C ATOM 327 CD1 TRP A 21 0.500 1.716 -4.852 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.441 0.605 -3.202 1.00 0.00 C ATOM 329 NE1 TRP A 21 0.809 2.586 -3.825 1.00 0.00 N ATOM 330 CE2 TRP A 21 1.375 1.933 -2.771 1.00 0.00 C ATOM 331 CE3 TRP A 21 1.963 -0.321 -2.392 1.00 0.00 C ATOM 332 CZ2 TRP A 21 1.849 2.313 -1.518 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.447 0.008 -1.128 1.00 0.00 C ATOM 334 CH2 TRP A 21 2.397 1.337 -0.685 1.00 0.00 C ATOM 0 H TRP A 21 0.022 -1.482 -7.469 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.457 -2.487 -4.886 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.626 -1.489 -4.993 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.159 -0.533 -6.386 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.008 1.983 -5.776 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.635 3.591 -3.852 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.011 -1.347 -2.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.794 3.343 -1.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.860 -0.760 -0.490 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.778 1.602 0.290 1.00 0.00 H new ATOM 345 N LEU A 22 -1.896 0.387 -5.471 1.00 0.00 N ATOM 346 CA LEU A 22 -2.872 1.349 -4.954 1.00 0.00 C ATOM 347 C LEU A 22 -4.279 0.703 -4.905 1.00 0.00 C ATOM 348 O LEU A 22 -5.028 0.901 -3.962 1.00 0.00 O ATOM 349 CB LEU A 22 -2.796 2.653 -5.819 1.00 0.00 C ATOM 350 CG LEU A 22 -4.007 2.840 -6.763 1.00 0.00 C ATOM 351 CD1 LEU A 22 -5.146 3.558 -6.027 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.578 3.684 -7.967 1.00 0.00 C ATOM 0 H LEU A 22 -1.505 0.627 -6.382 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.644 1.633 -3.927 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.726 3.515 -5.156 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.882 2.632 -6.413 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.356 1.862 -7.094 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.993 3.684 -6.702 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.453 2.965 -5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.802 4.536 -5.690 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.427 3.820 -8.637 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.228 4.657 -7.623 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.774 3.176 -8.499 1.00 0.00 H new ATOM 364 N ARG A 23 -4.607 -0.090 -5.909 1.00 0.00 N ATOM 365 CA ARG A 23 -5.922 -0.803 -5.965 1.00 0.00 C ATOM 366 C ARG A 23 -5.964 -1.867 -4.839 1.00 0.00 C ATOM 367 O ARG A 23 -6.962 -1.996 -4.146 1.00 0.00 O ATOM 368 CB ARG A 23 -6.029 -1.444 -7.359 1.00 0.00 C ATOM 369 CG ARG A 23 -7.219 -2.418 -7.456 1.00 0.00 C ATOM 370 CD ARG A 23 -6.742 -3.765 -8.024 1.00 0.00 C ATOM 371 NE ARG A 23 -5.745 -4.389 -7.092 1.00 0.00 N ATOM 372 CZ ARG A 23 -6.083 -5.399 -6.335 1.00 0.00 C ATOM 373 NH1 ARG A 23 -6.973 -5.240 -5.386 1.00 0.00 N ATOM 374 NH2 ARG A 23 -5.519 -6.566 -6.521 1.00 0.00 N ATOM 0 H ARG A 23 -3.999 -0.272 -6.707 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.764 -0.128 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.138 -0.662 -8.110 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.105 -1.976 -7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.663 -2.564 -6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.995 -1.997 -8.096 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.592 -4.433 -8.161 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.292 -3.617 -9.006 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.795 -4.021 -7.049 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.403 -4.327 -5.238 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.236 -6.029 -4.796 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.819 -6.683 -7.254 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.779 -7.358 -5.933 1.00 0.00 H new ATOM 388 N LYS A 24 -4.874 -2.597 -4.635 1.00 0.00 N ATOM 389 CA LYS A 24 -4.811 -3.622 -3.538 1.00 0.00 C ATOM 390 C LYS A 24 -4.715 -2.906 -2.172 1.00 0.00 C ATOM 391 O LYS A 24 -5.231 -3.400 -1.193 1.00 0.00 O ATOM 392 CB LYS A 24 -3.584 -4.529 -3.738 1.00 0.00 C ATOM 393 CG LYS A 24 -3.975 -6.002 -3.526 1.00 0.00 C ATOM 394 CD LYS A 24 -3.432 -6.510 -2.179 1.00 0.00 C ATOM 395 CE LYS A 24 -4.555 -6.518 -1.133 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.167 -7.373 0.027 1.00 0.00 N ATOM 0 H LYS A 24 -4.022 -2.519 -5.191 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.712 -4.235 -3.564 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.181 -4.392 -4.741 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.797 -4.249 -3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.060 -6.104 -3.550 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.579 -6.611 -4.339 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.025 -7.514 -2.296 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.614 -5.872 -1.843 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.755 -5.501 -0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.476 -6.893 -1.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.011 -7.595 0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.741 -8.256 -0.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.478 -6.865 0.618 1.00 0.00 H new ATOM 410 N LYS A 25 -4.064 -1.743 -2.121 1.00 0.00 N ATOM 411 CA LYS A 25 -3.916 -0.944 -0.844 1.00 0.00 C ATOM 412 C LYS A 25 -5.279 -0.755 -0.155 1.00 0.00 C ATOM 413 O LYS A 25 -5.370 -0.857 1.056 1.00 0.00 O ATOM 414 CB LYS A 25 -3.333 0.439 -1.174 1.00 0.00 C ATOM 415 CG LYS A 25 -1.831 0.463 -0.886 1.00 0.00 C ATOM 416 CD LYS A 25 -1.438 1.859 -0.389 1.00 0.00 C ATOM 417 CE LYS A 25 -0.425 1.740 0.752 1.00 0.00 C ATOM 418 NZ LYS A 25 -1.131 1.480 2.045 1.00 0.00 N ATOM 0 H LYS A 25 -3.622 -1.311 -2.932 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.252 -1.488 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.513 0.677 -2.222 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.836 1.204 -0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.580 -0.288 -0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.271 0.213 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.011 2.439 -1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.323 2.395 -0.047 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.276 0.932 0.543 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.159 2.657 0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.599 1.916 2.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.086 1.889 2.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.200 0.454 2.203 1.00 0.00 H new ATOM 432 N LEU A 26 -6.334 -0.505 -0.929 1.00 0.00 N ATOM 433 CA LEU A 26 -7.721 -0.333 -0.346 1.00 0.00 C ATOM 434 C LEU A 26 -8.089 -1.580 0.486 1.00 0.00 C ATOM 435 O LEU A 26 -8.718 -1.472 1.518 1.00 0.00 O ATOM 436 CB LEU A 26 -8.767 -0.154 -1.471 1.00 0.00 C ATOM 437 CG LEU A 26 -8.372 0.992 -2.422 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.367 1.049 -3.585 1.00 0.00 C ATOM 439 CD2 LEU A 26 -8.386 2.333 -1.675 1.00 0.00 C ATOM 0 H LEU A 26 -6.288 -0.413 -1.944 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.722 0.555 0.286 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.861 -1.082 -2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -9.744 0.053 -1.034 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.366 0.809 -2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.091 1.859 -4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.349 0.103 -4.126 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.370 1.226 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.105 3.134 -2.359 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.387 2.522 -1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.676 2.296 -0.848 1.00 0.00 H new ATOM 451 N GLN A 27 -7.665 -2.751 0.043 1.00 0.00 N ATOM 452 CA GLN A 27 -7.932 -4.028 0.789 1.00 0.00 C ATOM 453 C GLN A 27 -6.858 -4.210 1.891 1.00 0.00 C ATOM 454 O GLN A 27 -7.157 -4.704 2.966 1.00 0.00 O ATOM 455 CB GLN A 27 -7.865 -5.230 -0.175 1.00 0.00 C ATOM 456 CG GLN A 27 -8.638 -4.937 -1.475 1.00 0.00 C ATOM 457 CD GLN A 27 -8.571 -6.155 -2.404 1.00 0.00 C ATOM 458 OE1 GLN A 27 -7.502 -6.550 -2.831 1.00 0.00 O ATOM 459 NE2 GLN A 27 -9.669 -6.770 -2.749 1.00 0.00 N ATOM 0 H GLN A 27 -7.136 -2.873 -0.820 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.925 -3.977 1.235 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.825 -5.456 -0.409 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.282 -6.113 0.309 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.677 -4.700 -1.246 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.214 -4.065 -1.972 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.569 -6.445 -2.395 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.628 -7.576 -3.373 1.00 0.00 H new ATOM 468 N ASP A 28 -5.613 -3.818 1.616 1.00 0.00 N ATOM 469 CA ASP A 28 -4.488 -3.955 2.613 1.00 0.00 C ATOM 470 C ASP A 28 -4.782 -3.175 3.912 1.00 0.00 C ATOM 471 O ASP A 28 -4.502 -3.665 4.995 1.00 0.00 O ATOM 472 CB ASP A 28 -3.178 -3.399 2.009 1.00 0.00 C ATOM 473 CG ASP A 28 -2.603 -4.359 0.959 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.236 -5.466 1.321 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.513 -3.962 -0.188 1.00 0.00 O ATOM 0 H ASP A 28 -5.334 -3.404 0.727 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.390 -5.015 2.846 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.368 -2.427 1.553 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.447 -3.241 2.802 1.00 0.00 H new ATOM 480 N VAL A 29 -5.307 -1.961 3.814 1.00 0.00 N ATOM 481 CA VAL A 29 -5.577 -1.134 5.049 1.00 0.00 C ATOM 482 C VAL A 29 -7.008 -0.551 5.068 1.00 0.00 C ATOM 483 O VAL A 29 -7.262 0.423 5.756 1.00 0.00 O ATOM 484 CB VAL A 29 -4.494 -0.040 5.224 1.00 0.00 C ATOM 485 CG1 VAL A 29 -3.626 -0.384 6.437 1.00 0.00 C ATOM 486 CG2 VAL A 29 -3.578 0.094 3.991 1.00 0.00 C ATOM 0 H VAL A 29 -5.558 -1.511 2.934 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.517 -1.800 5.910 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.013 0.909 5.359 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.861 0.382 6.566 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.250 -0.428 7.330 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.148 -1.351 6.280 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.839 0.875 4.170 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.069 -0.853 3.811 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.178 0.355 3.119 1.00 0.00 H new ATOM 496 N HIS A 30 -7.957 -1.206 4.384 1.00 0.00 N ATOM 497 CA HIS A 30 -9.424 -0.796 4.361 1.00 0.00 C ATOM 498 C HIS A 30 -9.614 0.727 4.122 1.00 0.00 C ATOM 499 O HIS A 30 -9.701 1.150 2.980 1.00 0.00 O ATOM 500 CB HIS A 30 -10.199 -1.292 5.634 1.00 0.00 C ATOM 501 CG HIS A 30 -9.332 -1.345 6.879 1.00 0.00 C ATOM 502 ND1 HIS A 30 -8.334 -2.295 7.050 1.00 0.00 N ATOM 503 CD2 HIS A 30 -9.282 -0.549 7.996 1.00 0.00 C ATOM 504 CE1 HIS A 30 -7.726 -2.039 8.222 1.00 0.00 C ATOM 505 NE2 HIS A 30 -8.268 -0.988 8.840 1.00 0.00 N ATOM 0 H HIS A 30 -7.761 -2.035 3.824 1.00 0.00 H new ATOM 0 HA HIS A 30 -9.868 -1.301 3.503 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -11.046 -0.630 5.817 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -10.606 -2.284 5.440 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.932 0.291 8.190 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.900 -2.614 8.615 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.996 -0.591 9.740 1.00 0.00 H new ATOM 513 N ASN A 31 -9.683 1.547 5.166 1.00 0.00 N ATOM 514 CA ASN A 31 -9.874 3.024 4.982 1.00 0.00 C ATOM 515 C ASN A 31 -8.521 3.741 4.973 1.00 0.00 C ATOM 516 O ASN A 31 -8.242 4.413 4.013 1.00 0.00 O ATOM 517 CB ASN A 31 -10.759 3.578 6.114 1.00 0.00 C ATOM 518 CG ASN A 31 -11.066 5.062 5.861 1.00 0.00 C ATOM 519 OD1 ASN A 31 -10.350 5.928 6.324 1.00 0.00 O ATOM 520 ND2 ASN A 31 -12.104 5.396 5.142 1.00 0.00 N ATOM 0 H ASN A 31 -9.614 1.245 6.138 1.00 0.00 H new ATOM 0 HA ASN A 31 -10.364 3.200 4.024 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.688 3.010 6.172 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.254 3.461 7.073 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.311 6.380 4.971 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.708 4.673 4.751 1.00 0.00 H new ATOM 527 N PHE A 32 -7.684 3.563 6.015 1.00 0.00 N ATOM 528 CA PHE A 32 -6.291 4.206 6.124 1.00 0.00 C ATOM 529 C PHE A 32 -6.124 5.543 5.345 1.00 0.00 C ATOM 530 O PHE A 32 -5.090 5.764 4.734 1.00 0.00 O ATOM 531 CB PHE A 32 -5.244 3.163 5.666 1.00 0.00 C ATOM 532 CG PHE A 32 -5.303 2.855 4.158 1.00 0.00 C ATOM 533 CD1 PHE A 32 -6.398 2.179 3.605 1.00 0.00 C ATOM 534 CD2 PHE A 32 -4.228 3.189 3.333 1.00 0.00 C ATOM 535 CE1 PHE A 32 -6.429 1.854 2.259 1.00 0.00 C ATOM 536 CE2 PHE A 32 -4.255 2.852 1.977 1.00 0.00 C ATOM 537 CZ PHE A 32 -5.355 2.186 1.439 1.00 0.00 C ATOM 0 H PHE A 32 -7.921 2.979 6.817 1.00 0.00 H new ATOM 0 HA PHE A 32 -6.145 4.486 7.167 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.247 3.527 5.916 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -5.395 2.239 6.224 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.230 1.907 4.237 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.374 3.708 3.743 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.286 1.343 1.846 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.419 3.109 1.343 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.374 1.929 0.390 1.00 0.00 H new ATOM 547 N VAL A 33 -7.159 6.404 5.324 1.00 0.00 N ATOM 548 CA VAL A 33 -7.139 7.701 4.531 1.00 0.00 C ATOM 549 C VAL A 33 -6.615 7.423 3.089 1.00 0.00 C ATOM 550 O VAL A 33 -6.055 8.294 2.440 1.00 0.00 O ATOM 551 CB VAL A 33 -6.326 8.821 5.251 1.00 0.00 C ATOM 552 CG1 VAL A 33 -6.897 9.056 6.654 1.00 0.00 C ATOM 553 CG2 VAL A 33 -4.834 8.472 5.377 1.00 0.00 C ATOM 0 H VAL A 33 -8.027 6.248 5.837 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.159 8.080 4.461 1.00 0.00 H new ATOM 0 HB VAL A 33 -6.413 9.721 4.642 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.326 9.839 7.153 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.940 9.362 6.576 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.831 8.135 7.233 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.312 9.283 5.885 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.723 7.553 5.952 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.408 8.332 4.384 1.00 0.00 H new ATOM 563 N ALA A 34 -6.817 6.181 2.610 1.00 0.00 N ATOM 564 CA ALA A 34 -6.379 5.716 1.265 1.00 0.00 C ATOM 565 C ALA A 34 -4.940 6.197 0.939 1.00 0.00 C ATOM 566 O ALA A 34 -4.649 6.663 -0.153 1.00 0.00 O ATOM 567 CB ALA A 34 -7.417 6.187 0.268 1.00 0.00 C ATOM 0 H ALA A 34 -7.294 5.457 3.147 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.318 4.628 1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -7.132 5.865 -0.734 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.387 5.760 0.524 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.480 7.275 0.295 1.00 0.00 H new ATOM 573 N LEU A 35 -4.049 6.070 1.913 1.00 0.00 N ATOM 574 CA LEU A 35 -2.623 6.490 1.752 1.00 0.00 C ATOM 575 C LEU A 35 -1.769 5.269 1.325 1.00 0.00 C ATOM 576 O LEU A 35 -1.459 5.178 0.149 1.00 0.00 O ATOM 577 CB LEU A 35 -2.138 7.067 3.102 1.00 0.00 C ATOM 578 CG LEU A 35 -0.891 7.941 2.890 1.00 0.00 C ATOM 579 CD1 LEU A 35 -0.951 9.155 3.820 1.00 0.00 C ATOM 580 CD2 LEU A 35 0.371 7.128 3.202 1.00 0.00 C ATOM 581 OXT LEU A 35 -1.447 4.441 2.170 1.00 0.00 O ATOM 0 H LEU A 35 -4.268 5.682 2.831 1.00 0.00 H new ATOM 0 HA LEU A 35 -2.525 7.252 0.979 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.932 7.658 3.559 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.908 6.254 3.791 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.861 8.275 1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.066 9.773 3.668 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.844 9.739 3.599 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.985 8.818 4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.252 7.751 3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.339 6.790 4.238 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.420 6.264 2.540 1.00 0.00 H new TER 593 LEU A 35