USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 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 Single : A 4 GLN : amide:sc= 0.0879 X(o=0.088,f=0) USER MOD Single : A 6 MET CE :methyl -175:sc= -0.0846 (180deg=-0.131) USER MOD Single : A 7 HIS : no HE2:sc= 0.424 K(o=0.42,f=-1.4) USER MOD Single : A 8 ASN : amide:sc= -0.188 K(o=-0.19,f=-3.6!) USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= -0.0557 (180deg=-0.0565) USER MOD Single : A 12 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.076) USER MOD Single : A 14 ASN : amide:sc= -0.071 K(o=-0.071,f=-3.9!) USER MOD Single : A 15 SER OG : rot 23:sc= 0.0842 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 153:sc= 0.175 (180deg=-2.09!) USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= -0.448 (180deg=-1.51!) USER MOD Single : A 27 GLN : amide:sc= -1.2 K(o=-1.2,f=-7.8!) USER MOD Single : A 30 HIS : no HE2:sc= 1.02 K(o=1,f=-3.3!) USER MOD Single : A 31 ASN :FLIP amide:sc= -1.86 F(o=-3,f=-1.9) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 12.496 0.106 -3.544 1.00 0.00 C HETATM 2 O ACE A 1 13.681 0.361 -3.390 1.00 0.00 O HETATM 3 CH3 ACE A 1 11.482 1.227 -3.772 1.00 0.00 C HETATM 0 H1 ACE A 1 10.991 1.083 -4.735 1.00 0.00 H new HETATM 0 H2 ACE A 1 10.736 1.210 -2.978 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.995 2.189 -3.766 1.00 0.00 H new ATOM 7 N GLU A 2 12.034 -1.135 -3.520 1.00 0.00 N ATOM 8 CA GLU A 2 12.959 -2.301 -3.302 1.00 0.00 C ATOM 9 C GLU A 2 12.290 -3.606 -3.790 1.00 0.00 C ATOM 10 O GLU A 2 11.120 -3.834 -3.546 1.00 0.00 O ATOM 11 CB GLU A 2 13.299 -2.407 -1.801 1.00 0.00 C ATOM 12 CG GLU A 2 14.802 -2.676 -1.616 1.00 0.00 C ATOM 13 CD GLU A 2 15.153 -4.094 -2.089 1.00 0.00 C ATOM 14 OE1 GLU A 2 14.852 -5.032 -1.374 1.00 0.00 O ATOM 15 OE2 GLU A 2 15.716 -4.217 -3.164 1.00 0.00 O ATOM 0 H GLU A 2 11.053 -1.386 -3.643 1.00 0.00 H new ATOM 0 HA GLU A 2 13.877 -2.148 -3.870 1.00 0.00 H new ATOM 0 HB2 GLU A 2 13.022 -1.484 -1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 2 12.719 -3.210 -1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 2 15.381 -1.944 -2.179 1.00 0.00 H new ATOM 0 HG3 GLU A 2 15.073 -2.558 -0.567 1.00 0.00 H new ATOM 22 N ILE A 3 13.028 -4.452 -4.488 1.00 0.00 N ATOM 23 CA ILE A 3 12.452 -5.749 -5.015 1.00 0.00 C ATOM 24 C ILE A 3 13.529 -6.871 -4.986 1.00 0.00 C ATOM 25 O ILE A 3 13.643 -7.646 -5.926 1.00 0.00 O ATOM 26 CB ILE A 3 11.924 -5.544 -6.464 1.00 0.00 C ATOM 27 CG1 ILE A 3 12.989 -4.860 -7.346 1.00 0.00 C ATOM 28 CG2 ILE A 3 10.655 -4.682 -6.443 1.00 0.00 C ATOM 29 CD1 ILE A 3 12.756 -5.224 -8.816 1.00 0.00 C ATOM 0 H ILE A 3 14.010 -4.300 -4.717 1.00 0.00 H new ATOM 0 HA ILE A 3 11.622 -6.051 -4.376 1.00 0.00 H new ATOM 0 HB ILE A 3 11.697 -6.524 -6.883 1.00 0.00 H new ATOM 0 HG12 ILE A 3 12.941 -3.779 -7.217 1.00 0.00 H new ATOM 0 HG13 ILE A 3 13.986 -5.174 -7.038 1.00 0.00 H new ATOM 0 HG21 ILE A 3 10.292 -4.544 -7.462 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.888 -5.178 -5.849 1.00 0.00 H new ATOM 0 HG23 ILE A 3 10.882 -3.711 -6.004 1.00 0.00 H new ATOM 0 HD11 ILE A 3 13.511 -4.739 -9.435 1.00 0.00 H new ATOM 0 HD12 ILE A 3 12.826 -6.305 -8.939 1.00 0.00 H new ATOM 0 HD13 ILE A 3 11.765 -4.888 -9.121 1.00 0.00 H new ATOM 41 N GLN A 4 14.291 -6.990 -3.895 1.00 0.00 N ATOM 42 CA GLN A 4 15.321 -8.097 -3.782 1.00 0.00 C ATOM 43 C GLN A 4 14.524 -9.378 -3.500 1.00 0.00 C ATOM 44 O GLN A 4 14.264 -9.722 -2.357 1.00 0.00 O ATOM 45 CB GLN A 4 16.308 -7.800 -2.635 1.00 0.00 C ATOM 46 CG GLN A 4 17.525 -7.040 -3.176 1.00 0.00 C ATOM 47 CD GLN A 4 18.323 -6.445 -2.007 1.00 0.00 C ATOM 48 OE1 GLN A 4 18.947 -7.165 -1.254 1.00 0.00 O ATOM 49 NE2 GLN A 4 18.338 -5.152 -1.824 1.00 0.00 N ATOM 0 H GLN A 4 14.240 -6.370 -3.087 1.00 0.00 H new ATOM 0 HA GLN A 4 15.916 -8.191 -4.691 1.00 0.00 H new ATOM 0 HB2 GLN A 4 15.814 -7.210 -1.863 1.00 0.00 H new ATOM 0 HB3 GLN A 4 16.628 -8.732 -2.169 1.00 0.00 H new ATOM 0 HG2 GLN A 4 18.157 -7.712 -3.756 1.00 0.00 H new ATOM 0 HG3 GLN A 4 17.201 -6.246 -3.849 1.00 0.00 H new ATOM 0 HE21 GLN A 4 17.816 -4.542 -2.453 1.00 0.00 H new ATOM 0 HE22 GLN A 4 18.872 -4.752 -1.052 1.00 0.00 H new ATOM 58 N LEU A 5 14.033 -10.010 -4.561 1.00 0.00 N ATOM 59 CA LEU A 5 13.118 -11.191 -4.430 1.00 0.00 C ATOM 60 C LEU A 5 11.886 -10.672 -3.683 1.00 0.00 C ATOM 61 O LEU A 5 11.606 -11.009 -2.543 1.00 0.00 O ATOM 62 CB LEU A 5 13.784 -12.368 -3.729 1.00 0.00 C ATOM 63 CG LEU A 5 13.777 -13.532 -4.713 1.00 0.00 C ATOM 64 CD1 LEU A 5 15.195 -13.789 -5.200 1.00 0.00 C ATOM 65 CD2 LEU A 5 13.202 -14.761 -4.031 1.00 0.00 C ATOM 0 H LEU A 5 14.238 -9.744 -5.524 1.00 0.00 H new ATOM 0 HA LEU A 5 12.843 -11.592 -5.406 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.803 -12.116 -3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 5 13.246 -12.629 -2.818 1.00 0.00 H new ATOM 0 HG LEU A 5 13.155 -13.293 -5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 5 15.193 -14.621 -5.904 1.00 0.00 H new ATOM 0 HD12 LEU A 5 15.577 -12.896 -5.695 1.00 0.00 H new ATOM 0 HD13 LEU A 5 15.833 -14.034 -4.351 1.00 0.00 H new ATOM 0 HD21 LEU A 5 13.195 -15.596 -4.731 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.814 -15.017 -3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.183 -14.553 -3.705 1.00 0.00 H new ATOM 77 N MET A 6 11.227 -9.759 -4.369 1.00 0.00 N ATOM 78 CA MET A 6 10.025 -8.991 -3.859 1.00 0.00 C ATOM 79 C MET A 6 10.186 -8.607 -2.363 1.00 0.00 C ATOM 80 O MET A 6 9.314 -8.841 -1.536 1.00 0.00 O ATOM 81 CB MET A 6 8.704 -9.730 -4.144 1.00 0.00 C ATOM 82 CG MET A 6 8.681 -11.148 -3.548 1.00 0.00 C ATOM 83 SD MET A 6 9.136 -12.349 -4.827 1.00 0.00 S ATOM 84 CE MET A 6 9.529 -13.728 -3.724 1.00 0.00 C ATOM 0 H MET A 6 11.489 -9.499 -5.320 1.00 0.00 H new ATOM 0 HA MET A 6 9.975 -8.056 -4.417 1.00 0.00 H new ATOM 0 HB2 MET A 6 7.874 -9.154 -3.735 1.00 0.00 H new ATOM 0 HB3 MET A 6 8.550 -9.790 -5.221 1.00 0.00 H new ATOM 0 HG2 MET A 6 9.375 -11.213 -2.710 1.00 0.00 H new ATOM 0 HG3 MET A 6 7.688 -11.374 -3.158 1.00 0.00 H new ATOM 0 HE1 MET A 6 9.923 -14.560 -4.308 1.00 0.00 H new ATOM 0 HE2 MET A 6 10.275 -13.410 -2.996 1.00 0.00 H new ATOM 0 HE3 MET A 6 8.626 -14.046 -3.203 1.00 0.00 H new ATOM 94 N HIS A 7 11.312 -7.990 -2.038 1.00 0.00 N ATOM 95 CA HIS A 7 11.595 -7.541 -0.638 1.00 0.00 C ATOM 96 C HIS A 7 11.264 -6.042 -0.552 1.00 0.00 C ATOM 97 O HIS A 7 11.876 -5.243 -1.232 1.00 0.00 O ATOM 98 CB HIS A 7 13.087 -7.783 -0.327 1.00 0.00 C ATOM 99 CG HIS A 7 13.434 -7.292 1.058 1.00 0.00 C ATOM 100 ND1 HIS A 7 14.023 -6.056 1.274 1.00 0.00 N ATOM 101 CD2 HIS A 7 13.287 -7.857 2.299 1.00 0.00 C ATOM 102 CE1 HIS A 7 14.210 -5.920 2.597 1.00 0.00 C ATOM 103 NE2 HIS A 7 13.778 -6.990 3.270 1.00 0.00 N ATOM 0 H HIS A 7 12.055 -7.779 -2.704 1.00 0.00 H new ATOM 0 HA HIS A 7 10.995 -8.094 0.085 1.00 0.00 H new ATOM 0 HB2 HIS A 7 13.312 -8.847 -0.407 1.00 0.00 H new ATOM 0 HB3 HIS A 7 13.704 -7.270 -1.065 1.00 0.00 H new ATOM 0 HD1 HIS A 7 14.270 -5.373 0.558 1.00 0.00 H new ATOM 0 HD2 HIS A 7 12.855 -8.828 2.493 1.00 0.00 H new ATOM 0 HE1 HIS A 7 14.655 -5.052 3.060 1.00 0.00 H new ATOM 111 N ASN A 8 10.286 -5.667 0.267 1.00 0.00 N ATOM 112 CA ASN A 8 9.874 -4.215 0.410 1.00 0.00 C ATOM 113 C ASN A 8 9.430 -3.649 -0.968 1.00 0.00 C ATOM 114 O ASN A 8 9.817 -2.560 -1.368 1.00 0.00 O ATOM 115 CB ASN A 8 11.050 -3.398 0.995 1.00 0.00 C ATOM 116 CG ASN A 8 11.012 -3.456 2.526 1.00 0.00 C ATOM 117 OD1 ASN A 8 10.737 -2.467 3.171 1.00 0.00 O ATOM 118 ND2 ASN A 8 11.275 -4.578 3.142 1.00 0.00 N ATOM 0 H ASN A 8 9.752 -6.314 0.847 1.00 0.00 H new ATOM 0 HA ASN A 8 9.028 -4.141 1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 8 11.997 -3.795 0.630 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.988 -2.363 0.660 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.248 -4.619 4.161 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.507 -5.413 2.604 1.00 0.00 H new ATOM 125 N LEU A 9 8.614 -4.406 -1.691 1.00 0.00 N ATOM 126 CA LEU A 9 8.126 -3.968 -3.050 1.00 0.00 C ATOM 127 C LEU A 9 6.788 -3.190 -2.973 1.00 0.00 C ATOM 128 O LEU A 9 6.391 -2.589 -3.953 1.00 0.00 O ATOM 129 CB LEU A 9 7.996 -5.203 -3.981 1.00 0.00 C ATOM 130 CG LEU A 9 6.682 -5.985 -3.755 1.00 0.00 C ATOM 131 CD1 LEU A 9 6.372 -6.818 -5.000 1.00 0.00 C ATOM 132 CD2 LEU A 9 6.820 -6.922 -2.548 1.00 0.00 C ATOM 0 H LEU A 9 8.265 -5.316 -1.390 1.00 0.00 H new ATOM 0 HA LEU A 9 8.862 -3.279 -3.464 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.046 -4.877 -5.020 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.843 -5.869 -3.815 1.00 0.00 H new ATOM 0 HG LEU A 9 5.876 -5.276 -3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.446 -7.372 -4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.262 -6.159 -5.861 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.187 -7.518 -5.182 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.887 -7.466 -2.401 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.629 -7.630 -2.728 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.043 -6.336 -1.656 1.00 0.00 H new ATOM 144 N GLY A 10 6.092 -3.193 -1.839 1.00 0.00 N ATOM 145 CA GLY A 10 4.792 -2.443 -1.734 1.00 0.00 C ATOM 146 C GLY A 10 4.935 -1.272 -0.748 1.00 0.00 C ATOM 147 O GLY A 10 4.094 -1.073 0.112 1.00 0.00 O ATOM 0 H GLY A 10 6.374 -3.683 -0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.499 -2.069 -2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.002 -3.115 -1.400 1.00 0.00 H new ATOM 151 N LYS A 11 5.989 -0.491 -0.891 1.00 0.00 N ATOM 152 CA LYS A 11 6.223 0.702 -0.001 1.00 0.00 C ATOM 153 C LYS A 11 6.558 1.900 -0.918 1.00 0.00 C ATOM 154 O LYS A 11 7.627 2.492 -0.839 1.00 0.00 O ATOM 155 CB LYS A 11 7.368 0.411 1.002 1.00 0.00 C ATOM 156 CG LYS A 11 8.556 -0.281 0.305 1.00 0.00 C ATOM 157 CD LYS A 11 9.873 0.128 0.979 1.00 0.00 C ATOM 158 CE LYS A 11 10.913 0.499 -0.090 1.00 0.00 C ATOM 159 NZ LYS A 11 10.730 1.926 -0.499 1.00 0.00 N ATOM 0 H LYS A 11 6.709 -0.633 -1.600 1.00 0.00 H new ATOM 0 HA LYS A 11 5.338 0.928 0.593 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.703 1.343 1.457 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.997 -0.222 1.808 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.435 -1.363 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.578 -0.008 -0.750 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.704 0.975 1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.247 -0.691 1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.919 0.349 0.301 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.807 -0.154 -0.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.424 2.168 -1.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.769 2.059 -0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.869 2.544 0.326 1.00 0.00 H new ATOM 173 N HIS A 12 5.640 2.192 -1.838 1.00 0.00 N ATOM 174 CA HIS A 12 5.789 3.282 -2.878 1.00 0.00 C ATOM 175 C HIS A 12 6.511 2.731 -4.121 1.00 0.00 C ATOM 176 O HIS A 12 6.183 3.117 -5.229 1.00 0.00 O ATOM 177 CB HIS A 12 6.495 4.545 -2.345 1.00 0.00 C ATOM 178 CG HIS A 12 5.941 5.761 -3.053 1.00 0.00 C ATOM 179 ND1 HIS A 12 6.084 7.043 -2.550 1.00 0.00 N ATOM 180 CD2 HIS A 12 5.233 5.898 -4.228 1.00 0.00 C ATOM 181 CE1 HIS A 12 5.479 7.887 -3.408 1.00 0.00 C ATOM 182 NE2 HIS A 12 4.944 7.240 -4.448 1.00 0.00 N ATOM 0 H HIS A 12 4.754 1.691 -1.907 1.00 0.00 H new ATOM 0 HA HIS A 12 4.782 3.597 -3.152 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.343 4.635 -1.269 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.570 4.472 -2.510 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.946 5.086 -4.879 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.432 8.957 -3.272 1.00 0.00 H new ATOM 0 HE2 HIS A 12 4.434 7.644 -5.234 1.00 0.00 H new ATOM 190 N LEU A 13 7.443 1.796 -3.939 1.00 0.00 N ATOM 191 CA LEU A 13 8.177 1.131 -5.065 1.00 0.00 C ATOM 192 C LEU A 13 8.628 2.137 -6.158 1.00 0.00 C ATOM 193 O LEU A 13 9.619 2.821 -5.957 1.00 0.00 O ATOM 194 CB LEU A 13 7.357 -0.072 -5.634 1.00 0.00 C ATOM 195 CG LEU A 13 5.820 0.162 -5.696 1.00 0.00 C ATOM 196 CD1 LEU A 13 5.200 -0.905 -6.579 1.00 0.00 C ATOM 197 CD2 LEU A 13 5.166 0.070 -4.307 1.00 0.00 C ATOM 0 H LEU A 13 7.725 1.464 -3.017 1.00 0.00 H new ATOM 0 HA LEU A 13 9.102 0.720 -4.660 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.717 -0.298 -6.638 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.553 -0.951 -5.020 1.00 0.00 H new ATOM 0 HG LEU A 13 5.651 1.163 -6.092 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.122 -0.753 -6.631 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.625 -0.840 -7.581 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.407 -1.890 -6.160 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.093 0.240 -4.398 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.342 -0.920 -3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.598 0.825 -3.651 1.00 0.00 H new ATOM 209 N ASN A 14 7.951 2.233 -7.302 1.00 0.00 N ATOM 210 CA ASN A 14 8.405 3.194 -8.371 1.00 0.00 C ATOM 211 C ASN A 14 7.214 3.609 -9.278 1.00 0.00 C ATOM 212 O ASN A 14 6.483 4.519 -8.924 1.00 0.00 O ATOM 213 CB ASN A 14 9.575 2.573 -9.194 1.00 0.00 C ATOM 214 CG ASN A 14 9.397 1.049 -9.353 1.00 0.00 C ATOM 215 OD1 ASN A 14 8.848 0.595 -10.335 1.00 0.00 O ATOM 216 ND2 ASN A 14 9.844 0.243 -8.424 1.00 0.00 N ATOM 0 H ASN A 14 7.117 1.692 -7.531 1.00 0.00 H new ATOM 0 HA ASN A 14 8.780 4.101 -7.896 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.620 3.041 -10.177 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.523 2.781 -8.698 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.731 -0.766 -8.526 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.306 0.623 -7.598 1.00 0.00 H new ATOM 223 N SER A 15 7.014 2.976 -10.433 1.00 0.00 N ATOM 224 CA SER A 15 5.879 3.361 -11.342 1.00 0.00 C ATOM 225 C SER A 15 5.318 2.119 -12.051 1.00 0.00 C ATOM 226 O SER A 15 6.053 1.205 -12.385 1.00 0.00 O ATOM 227 CB SER A 15 6.376 4.365 -12.387 1.00 0.00 C ATOM 228 OG SER A 15 6.420 5.664 -11.808 1.00 0.00 O ATOM 0 H SER A 15 7.594 2.210 -10.776 1.00 0.00 H new ATOM 0 HA SER A 15 5.088 3.814 -10.744 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.366 4.078 -12.741 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.715 4.363 -13.253 1.00 0.00 H new ATOM 0 HG SER A 15 6.478 5.586 -10.833 1.00 0.00 H new ATOM 234 N MET A 16 4.005 2.091 -12.255 1.00 0.00 N ATOM 235 CA MET A 16 3.274 0.934 -12.925 1.00 0.00 C ATOM 236 C MET A 16 3.107 -0.262 -11.948 1.00 0.00 C ATOM 237 O MET A 16 2.067 -0.896 -11.935 1.00 0.00 O ATOM 238 CB MET A 16 3.950 0.475 -14.235 1.00 0.00 C ATOM 239 CG MET A 16 4.076 1.653 -15.212 1.00 0.00 C ATOM 240 SD MET A 16 3.384 1.186 -16.820 1.00 0.00 S ATOM 241 CE MET A 16 1.660 1.613 -16.467 1.00 0.00 C ATOM 0 H MET A 16 3.386 2.851 -11.974 1.00 0.00 H new ATOM 0 HA MET A 16 2.287 1.309 -13.193 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.937 0.066 -14.019 1.00 0.00 H new ATOM 0 HB3 MET A 16 3.367 -0.324 -14.692 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.551 2.523 -14.818 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.123 1.936 -15.324 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.046 1.400 -17.342 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.305 1.023 -15.622 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.590 2.673 -16.224 1.00 0.00 H new ATOM 251 N GLU A 17 4.058 -0.513 -11.068 1.00 0.00 N ATOM 252 CA GLU A 17 3.851 -1.560 -10.017 1.00 0.00 C ATOM 253 C GLU A 17 3.171 -0.814 -8.832 1.00 0.00 C ATOM 254 O GLU A 17 2.403 -1.388 -8.087 1.00 0.00 O ATOM 255 CB GLU A 17 5.171 -2.252 -9.577 1.00 0.00 C ATOM 256 CG GLU A 17 6.395 -1.318 -9.654 1.00 0.00 C ATOM 257 CD GLU A 17 7.651 -2.087 -9.231 1.00 0.00 C ATOM 258 OE1 GLU A 17 7.872 -2.224 -8.039 1.00 0.00 O ATOM 259 OE2 GLU A 17 8.378 -2.521 -10.108 1.00 0.00 O ATOM 0 H GLU A 17 4.961 -0.039 -11.036 1.00 0.00 H new ATOM 0 HA GLU A 17 3.238 -2.376 -10.399 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.061 -2.615 -8.555 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.346 -3.124 -10.208 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.513 -0.938 -10.669 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.248 -0.454 -9.005 1.00 0.00 H new ATOM 266 N ARG A 18 3.430 0.502 -8.719 1.00 0.00 N ATOM 267 CA ARG A 18 2.823 1.396 -7.678 1.00 0.00 C ATOM 268 C ARG A 18 1.338 1.618 -7.913 1.00 0.00 C ATOM 269 O ARG A 18 0.590 1.895 -6.999 1.00 0.00 O ATOM 270 CB ARG A 18 3.492 2.776 -7.795 1.00 0.00 C ATOM 271 CG ARG A 18 3.210 3.486 -9.135 1.00 0.00 C ATOM 272 CD ARG A 18 2.108 4.540 -8.959 1.00 0.00 C ATOM 273 NE ARG A 18 2.723 5.836 -8.529 1.00 0.00 N ATOM 274 CZ ARG A 18 3.259 6.641 -9.414 1.00 0.00 C ATOM 275 NH1 ARG A 18 2.503 7.490 -10.067 1.00 0.00 N ATOM 276 NH2 ARG A 18 4.549 6.594 -9.639 1.00 0.00 N ATOM 0 H ARG A 18 4.069 0.992 -9.345 1.00 0.00 H new ATOM 0 HA ARG A 18 2.968 0.925 -6.706 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.146 3.409 -6.978 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.569 2.660 -7.674 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.120 3.960 -9.502 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.907 2.755 -9.885 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.566 4.675 -9.895 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.384 4.204 -8.217 1.00 0.00 H new ATOM 0 HE ARG A 18 2.725 6.094 -7.542 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.500 7.523 -9.886 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.918 8.117 -10.756 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.132 5.933 -9.126 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.970 7.219 -10.327 1.00 0.00 H new ATOM 290 N VAL A 19 0.956 1.572 -9.148 1.00 0.00 N ATOM 291 CA VAL A 19 -0.442 1.844 -9.549 1.00 0.00 C ATOM 292 C VAL A 19 -1.316 0.621 -9.167 1.00 0.00 C ATOM 293 O VAL A 19 -2.334 0.774 -8.513 1.00 0.00 O ATOM 294 CB VAL A 19 -0.489 2.203 -11.063 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.440 1.310 -11.815 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.914 2.094 -11.629 1.00 0.00 C ATOM 0 H VAL A 19 1.578 1.349 -9.925 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.850 2.706 -9.020 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.173 3.240 -11.179 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.407 1.561 -12.875 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.455 1.444 -11.441 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.137 0.272 -11.678 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.906 2.352 -12.688 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.277 1.073 -11.507 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.571 2.779 -11.094 1.00 0.00 H new ATOM 306 N GLU A 20 -0.868 -0.594 -9.490 1.00 0.00 N ATOM 307 CA GLU A 20 -1.603 -1.839 -9.058 1.00 0.00 C ATOM 308 C GLU A 20 -1.445 -1.947 -7.528 1.00 0.00 C ATOM 309 O GLU A 20 -2.354 -2.357 -6.832 1.00 0.00 O ATOM 310 CB GLU A 20 -0.988 -3.081 -9.731 1.00 0.00 C ATOM 311 CG GLU A 20 -1.866 -3.530 -10.907 1.00 0.00 C ATOM 312 CD GLU A 20 -3.077 -4.314 -10.387 1.00 0.00 C ATOM 313 OE1 GLU A 20 -2.942 -5.508 -10.170 1.00 0.00 O ATOM 314 OE2 GLU A 20 -4.117 -3.705 -10.211 1.00 0.00 O ATOM 0 H GLU A 20 -0.023 -0.767 -10.035 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.653 -1.785 -9.344 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.018 -2.853 -10.084 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.896 -3.890 -9.006 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.201 -2.661 -11.474 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.285 -4.151 -11.589 1.00 0.00 H new ATOM 321 N TRP A 21 -0.297 -1.506 -7.011 1.00 0.00 N ATOM 322 CA TRP A 21 -0.032 -1.481 -5.545 1.00 0.00 C ATOM 323 C TRP A 21 -1.066 -0.576 -4.888 1.00 0.00 C ATOM 324 O TRP A 21 -1.618 -0.911 -3.855 1.00 0.00 O ATOM 325 CB TRP A 21 1.358 -0.862 -5.313 1.00 0.00 C ATOM 326 CG TRP A 21 1.587 -0.558 -3.867 1.00 0.00 C ATOM 327 CD1 TRP A 21 1.496 -1.450 -2.871 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.896 0.717 -3.249 1.00 0.00 C ATOM 329 NE1 TRP A 21 1.774 -0.819 -1.679 1.00 0.00 N ATOM 330 CE2 TRP A 21 2.020 0.522 -1.858 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.090 2.005 -3.757 1.00 0.00 C ATOM 332 CZ2 TRP A 21 2.324 1.570 -0.994 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.390 3.063 -2.895 1.00 0.00 C ATOM 334 CH2 TRP A 21 2.508 2.849 -1.514 1.00 0.00 C ATOM 0 H TRP A 21 0.476 -1.157 -7.577 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.080 -2.488 -5.132 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.127 -1.548 -5.668 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.452 0.053 -5.898 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.245 -2.494 -2.985 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.795 -1.289 -0.774 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.008 2.183 -4.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.416 1.394 0.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.532 4.056 -3.296 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.741 3.673 -0.856 1.00 0.00 H new ATOM 345 N LEU A 22 -1.287 0.588 -5.477 1.00 0.00 N ATOM 346 CA LEU A 22 -2.240 1.551 -4.896 1.00 0.00 C ATOM 347 C LEU A 22 -3.653 0.933 -4.849 1.00 0.00 C ATOM 348 O LEU A 22 -4.370 1.098 -3.876 1.00 0.00 O ATOM 349 CB LEU A 22 -2.176 2.917 -5.654 1.00 0.00 C ATOM 350 CG LEU A 22 -3.344 3.120 -6.649 1.00 0.00 C ATOM 351 CD1 LEU A 22 -4.509 3.833 -5.952 1.00 0.00 C ATOM 352 CD2 LEU A 22 -2.868 3.979 -7.828 1.00 0.00 C ATOM 0 H LEU A 22 -0.836 0.895 -6.339 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.962 1.770 -3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.182 3.729 -4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.232 2.981 -6.195 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.677 2.146 -7.008 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.326 3.972 -6.660 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.854 3.230 -5.112 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.175 4.805 -5.588 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.690 4.122 -8.529 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.532 4.948 -7.460 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.043 3.477 -8.334 1.00 0.00 H new ATOM 364 N ARG A 23 -4.013 0.169 -5.866 1.00 0.00 N ATOM 365 CA ARG A 23 -5.328 -0.545 -5.878 1.00 0.00 C ATOM 366 C ARG A 23 -5.296 -1.590 -4.733 1.00 0.00 C ATOM 367 O ARG A 23 -6.259 -1.747 -4.002 1.00 0.00 O ATOM 368 CB ARG A 23 -5.482 -1.221 -7.243 1.00 0.00 C ATOM 369 CG ARG A 23 -6.791 -2.024 -7.322 1.00 0.00 C ATOM 370 CD ARG A 23 -6.504 -3.416 -7.899 1.00 0.00 C ATOM 371 NE ARG A 23 -5.649 -4.199 -6.947 1.00 0.00 N ATOM 372 CZ ARG A 23 -4.787 -5.076 -7.394 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.207 -6.140 -8.033 1.00 0.00 N ATOM 374 NH2 ARG A 23 -3.508 -4.890 -7.190 1.00 0.00 N ATOM 0 H ARG A 23 -3.439 0.013 -6.695 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.171 0.129 -5.725 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.467 -0.466 -8.029 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.635 -1.883 -7.421 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.235 -2.114 -6.331 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.514 -1.501 -7.948 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.440 -3.944 -8.079 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.000 -3.323 -8.861 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.740 -4.046 -5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.206 -6.284 -8.182 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.535 -6.824 -8.382 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.187 -4.064 -6.685 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.832 -5.571 -7.536 1.00 0.00 H new ATOM 388 N LYS A 24 -4.154 -2.259 -4.558 1.00 0.00 N ATOM 389 CA LYS A 24 -3.973 -3.257 -3.449 1.00 0.00 C ATOM 390 C LYS A 24 -4.113 -2.564 -2.071 1.00 0.00 C ATOM 391 O LYS A 24 -4.526 -3.201 -1.120 1.00 0.00 O ATOM 392 CB LYS A 24 -2.576 -3.897 -3.559 1.00 0.00 C ATOM 393 CG LYS A 24 -2.648 -5.384 -3.191 1.00 0.00 C ATOM 394 CD LYS A 24 -2.174 -5.591 -1.744 1.00 0.00 C ATOM 395 CE LYS A 24 -3.010 -6.692 -1.071 1.00 0.00 C ATOM 396 NZ LYS A 24 -3.865 -6.104 0.004 1.00 0.00 N ATOM 0 H LYS A 24 -3.334 -2.144 -5.154 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.741 -4.025 -3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.194 -3.783 -4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.879 -3.384 -2.897 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.670 -5.746 -3.303 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.028 -5.966 -3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.119 -5.866 -1.734 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.266 -4.660 -1.185 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.635 -7.189 -1.813 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.352 -7.452 -0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.712 -6.693 0.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.328 -6.068 0.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.151 -5.142 -0.267 1.00 0.00 H new ATOM 410 N LYS A 25 -3.785 -1.266 -1.964 1.00 0.00 N ATOM 411 CA LYS A 25 -3.917 -0.517 -0.651 1.00 0.00 C ATOM 412 C LYS A 25 -5.356 -0.639 -0.126 1.00 0.00 C ATOM 413 O LYS A 25 -5.561 -0.826 1.060 1.00 0.00 O ATOM 414 CB LYS A 25 -3.589 0.983 -0.813 1.00 0.00 C ATOM 415 CG LYS A 25 -2.177 1.206 -1.391 1.00 0.00 C ATOM 416 CD LYS A 25 -1.084 0.528 -0.546 1.00 0.00 C ATOM 417 CE LYS A 25 -1.094 1.039 0.907 1.00 0.00 C ATOM 418 NZ LYS A 25 -1.739 0.032 1.813 1.00 0.00 N ATOM 0 H LYS A 25 -3.432 -0.702 -2.737 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.208 -0.960 0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.326 1.447 -1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.667 1.478 0.155 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.139 0.818 -2.409 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.976 2.276 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.234 -0.552 -0.554 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.108 0.717 -0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.074 1.234 1.237 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.633 1.985 0.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.396 0.170 2.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.771 0.155 1.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.497 -0.928 1.493 1.00 0.00 H new ATOM 432 N LEU A 26 -6.346 -0.568 -1.015 1.00 0.00 N ATOM 433 CA LEU A 26 -7.783 -0.727 -0.591 1.00 0.00 C ATOM 434 C LEU A 26 -7.943 -2.127 0.038 1.00 0.00 C ATOM 435 O LEU A 26 -8.482 -2.264 1.122 1.00 0.00 O ATOM 436 CB LEU A 26 -8.706 -0.586 -1.821 1.00 0.00 C ATOM 437 CG LEU A 26 -10.177 -0.813 -1.423 1.00 0.00 C ATOM 438 CD1 LEU A 26 -11.062 0.258 -2.067 1.00 0.00 C ATOM 439 CD2 LEU A 26 -10.632 -2.199 -1.899 1.00 0.00 C ATOM 0 H LEU A 26 -6.211 -0.407 -2.013 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.056 0.041 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.591 0.406 -2.257 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.415 -1.306 -2.585 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.265 -0.751 -0.338 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.101 0.092 -1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -10.746 1.244 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.970 0.202 -3.152 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.673 -2.357 -1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.537 -2.261 -2.983 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.010 -2.965 -1.436 1.00 0.00 H new ATOM 451 N GLN A 27 -7.435 -3.152 -0.633 1.00 0.00 N ATOM 452 CA GLN A 27 -7.498 -4.558 -0.099 1.00 0.00 C ATOM 453 C GLN A 27 -6.705 -4.662 1.228 1.00 0.00 C ATOM 454 O GLN A 27 -7.060 -5.449 2.085 1.00 0.00 O ATOM 455 CB GLN A 27 -6.907 -5.527 -1.136 1.00 0.00 C ATOM 456 CG GLN A 27 -7.756 -5.502 -2.420 1.00 0.00 C ATOM 457 CD GLN A 27 -6.849 -5.437 -3.654 1.00 0.00 C ATOM 458 OE1 GLN A 27 -6.936 -4.508 -4.427 1.00 0.00 O ATOM 459 NE2 GLN A 27 -5.977 -6.386 -3.884 1.00 0.00 N ATOM 0 H GLN A 27 -6.975 -3.066 -1.539 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.538 -4.820 0.093 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.879 -5.246 -1.364 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.879 -6.537 -0.728 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.383 -6.392 -2.467 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.425 -4.641 -2.406 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.897 -7.172 -3.239 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.378 -6.339 -4.708 1.00 0.00 H new ATOM 468 N ASP A 28 -5.654 -3.860 1.406 1.00 0.00 N ATOM 469 CA ASP A 28 -4.858 -3.883 2.685 1.00 0.00 C ATOM 470 C ASP A 28 -5.744 -3.357 3.832 1.00 0.00 C ATOM 471 O ASP A 28 -5.835 -3.977 4.868 1.00 0.00 O ATOM 472 CB ASP A 28 -3.606 -2.982 2.563 1.00 0.00 C ATOM 473 CG ASP A 28 -2.549 -3.622 1.652 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.091 -4.710 1.968 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.202 -3.006 0.659 1.00 0.00 O ATOM 0 H ASP A 28 -5.321 -3.192 0.711 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.538 -4.906 2.885 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.892 -2.009 2.164 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.181 -2.809 3.552 1.00 0.00 H new ATOM 480 N VAL A 29 -6.411 -2.225 3.630 1.00 0.00 N ATOM 481 CA VAL A 29 -7.323 -1.643 4.692 1.00 0.00 C ATOM 482 C VAL A 29 -8.437 -2.659 5.040 1.00 0.00 C ATOM 483 O VAL A 29 -8.794 -2.811 6.196 1.00 0.00 O ATOM 484 CB VAL A 29 -7.958 -0.327 4.175 1.00 0.00 C ATOM 485 CG1 VAL A 29 -8.920 0.256 5.221 1.00 0.00 C ATOM 486 CG2 VAL A 29 -6.861 0.707 3.886 1.00 0.00 C ATOM 0 H VAL A 29 -6.361 -1.679 2.770 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.739 -1.431 5.587 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.509 -0.553 3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.356 1.180 4.840 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -9.714 -0.462 5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.374 0.465 6.141 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.316 1.629 3.523 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.305 0.913 4.801 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.182 0.315 3.129 1.00 0.00 H new ATOM 496 N HIS A 30 -8.968 -3.353 4.048 1.00 0.00 N ATOM 497 CA HIS A 30 -10.044 -4.372 4.299 1.00 0.00 C ATOM 498 C HIS A 30 -9.431 -5.617 4.974 1.00 0.00 C ATOM 499 O HIS A 30 -10.011 -6.166 5.896 1.00 0.00 O ATOM 500 CB HIS A 30 -10.703 -4.765 2.964 1.00 0.00 C ATOM 501 CG HIS A 30 -11.619 -3.656 2.506 1.00 0.00 C ATOM 502 ND1 HIS A 30 -11.136 -2.453 2.012 1.00 0.00 N ATOM 503 CD2 HIS A 30 -12.987 -3.545 2.482 1.00 0.00 C ATOM 504 CE1 HIS A 30 -12.193 -1.680 1.718 1.00 0.00 C ATOM 505 NE2 HIS A 30 -13.347 -2.297 1.984 1.00 0.00 N ATOM 0 H HIS A 30 -8.697 -3.253 3.070 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.801 -3.948 4.958 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.938 -4.953 2.211 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -11.267 -5.690 3.084 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -10.155 -2.201 1.894 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -13.679 -4.310 2.801 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -12.119 -0.681 1.315 1.00 0.00 H new ATOM 513 N ASN A 31 -8.261 -6.055 4.523 1.00 0.00 N ATOM 514 CA ASN A 31 -7.586 -7.253 5.124 1.00 0.00 C ATOM 515 C ASN A 31 -6.083 -6.954 5.304 1.00 0.00 C ATOM 516 O ASN A 31 -5.279 -7.176 4.408 1.00 0.00 O ATOM 517 CB ASN A 31 -7.783 -8.474 4.204 1.00 0.00 C ATOM 518 CG ASN A 31 -9.279 -8.774 4.038 1.00 0.00 C ATOM 519 OD1 ASN A 31 -9.969 -9.220 5.054 1.00 0.00 O flip ATOM 520 ND2 ASN A 31 -9.828 -8.594 2.972 1.00 0.00 N flip ATOM 0 H ASN A 31 -7.747 -5.622 3.755 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.024 -7.474 6.097 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.333 -8.282 3.230 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.275 -9.342 4.625 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -9.294 -8.246 2.176 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.824 -8.791 2.872 1.00 0.00 H new ATOM 527 N PHE A 32 -5.712 -6.442 6.463 1.00 0.00 N ATOM 528 CA PHE A 32 -4.264 -6.104 6.752 1.00 0.00 C ATOM 529 C PHE A 32 -3.677 -7.163 7.727 1.00 0.00 C ATOM 530 O PHE A 32 -4.094 -8.310 7.685 1.00 0.00 O ATOM 531 CB PHE A 32 -4.164 -4.653 7.326 1.00 0.00 C ATOM 532 CG PHE A 32 -5.165 -4.420 8.453 1.00 0.00 C ATOM 533 CD1 PHE A 32 -4.873 -4.826 9.764 1.00 0.00 C ATOM 534 CD2 PHE A 32 -6.392 -3.800 8.175 1.00 0.00 C ATOM 535 CE1 PHE A 32 -5.802 -4.614 10.787 1.00 0.00 C ATOM 536 CE2 PHE A 32 -7.320 -3.591 9.200 1.00 0.00 C ATOM 537 CZ PHE A 32 -7.026 -3.996 10.505 1.00 0.00 C ATOM 0 H PHE A 32 -6.354 -6.241 7.230 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.676 -6.131 5.834 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -3.154 -4.477 7.695 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -4.342 -3.933 6.527 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.929 -5.303 9.983 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.620 -3.484 7.168 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.575 -4.927 11.795 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -8.265 -3.116 8.983 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.743 -3.832 11.296 1.00 0.00 H new ATOM 547 N VAL A 33 -2.720 -6.802 8.596 1.00 0.00 N ATOM 548 CA VAL A 33 -2.132 -7.795 9.571 1.00 0.00 C ATOM 549 C VAL A 33 -3.244 -8.196 10.570 1.00 0.00 C ATOM 550 O VAL A 33 -3.455 -7.553 11.588 1.00 0.00 O ATOM 551 CB VAL A 33 -0.920 -7.175 10.311 1.00 0.00 C ATOM 552 CG1 VAL A 33 -0.317 -8.197 11.285 1.00 0.00 C ATOM 553 CG2 VAL A 33 0.159 -6.763 9.297 1.00 0.00 C ATOM 0 H VAL A 33 -2.331 -5.861 8.661 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.772 -8.678 9.043 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.263 -6.300 10.863 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.534 -7.751 11.800 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.070 -8.491 12.016 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.014 -9.076 10.732 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.008 -6.328 9.825 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.489 -7.640 8.740 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.253 -6.028 8.605 1.00 0.00 H new ATOM 563 N ALA A 34 -3.969 -9.241 10.228 1.00 0.00 N ATOM 564 CA ALA A 34 -5.122 -9.749 11.056 1.00 0.00 C ATOM 565 C ALA A 34 -5.768 -10.934 10.309 1.00 0.00 C ATOM 566 O ALA A 34 -6.007 -11.980 10.889 1.00 0.00 O ATOM 567 CB ALA A 34 -6.173 -8.639 11.243 1.00 0.00 C ATOM 0 H ALA A 34 -3.804 -9.782 9.379 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.760 -10.060 12.036 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -7.000 -9.019 11.843 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.718 -7.788 11.750 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.546 -8.323 10.269 1.00 0.00 H new ATOM 573 N LEU A 35 -6.029 -10.764 9.015 1.00 0.00 N ATOM 574 CA LEU A 35 -6.633 -11.856 8.185 1.00 0.00 C ATOM 575 C LEU A 35 -5.569 -12.943 7.903 1.00 0.00 C ATOM 576 O LEU A 35 -5.846 -14.094 8.188 1.00 0.00 O ATOM 577 CB LEU A 35 -7.148 -11.265 6.855 1.00 0.00 C ATOM 578 CG LEU A 35 -8.062 -12.285 6.152 1.00 0.00 C ATOM 579 CD1 LEU A 35 -9.501 -12.145 6.665 1.00 0.00 C ATOM 580 CD2 LEU A 35 -8.030 -12.051 4.636 1.00 0.00 C ATOM 581 OXT LEU A 35 -4.496 -12.603 7.413 1.00 0.00 O ATOM 0 H LEU A 35 -5.842 -9.901 8.505 1.00 0.00 H new ATOM 0 HA LEU A 35 -7.467 -12.306 8.724 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.696 -10.342 7.044 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.307 -11.010 6.210 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.703 -13.291 6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -10.139 -12.871 6.161 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -9.523 -12.326 7.740 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -9.864 -11.138 6.459 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.678 -12.775 4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.379 -11.042 4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.010 -12.169 4.271 1.00 0.00 H new TER 593 LEU A 35