USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 300 hydrogens (4 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 1 SIN HO2 : A 1 SIN O2 : A 1 SIN C1 :(short bond) USER MOD Set 1.1: A 30 HIS : no HD1:sc= -6.75! C(o=-8.4!,f=-10!) USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -1.66 F(o=-10,f=-8.4) USER MOD Set 2.1: A 8 ASN : amide:sc= 0.589 X(o=0.22,f=-0.086) USER MOD Set 2.2: A 12 HIS :FLIP no HD1:sc= -0.373 X(o=-0.086,f=0.22) USER MOD Single : A 4 GLN : amide:sc= 0.111 X(o=0.11,f=0) USER MOD Single : A 6 MET CE :methyl 154:sc= 0 (180deg=-0.478) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= 0.374 (180deg=-0.00985) USER MOD Single : A 14 ASN : amide:sc= -0.389 X(o=-0.39,f=-0.37) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 153:sc= -0.507 (180deg=-1.21!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0.26) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 -8.457 -17.968 4.345 1.00 0.00 C HETATM 2 O1 SIN A 1 -7.559 -17.161 4.193 1.00 0.00 O HETATM 3 O2 SIN A 1 -9.021 -18.535 3.426 1.00 0.00 O HETATM 4 C2 SIN A 1 -8.904 -18.292 5.775 1.00 0.00 C HETATM 5 C3 SIN A 1 -9.737 -17.130 6.342 1.00 0.00 C HETATM 6 C4 SIN A 1 -8.815 -16.107 7.021 1.00 0.00 C HETATM 7 O3 SIN A 1 -8.639 -15.003 6.528 1.00 0.00 O HETATM 0 H32 SIN A 1 -10.300 -16.650 5.541 1.00 0.00 H new HETATM 0 H31 SIN A 1 -10.465 -17.509 7.060 1.00 0.00 H new HETATM 0 H22 SIN A 1 -9.493 -19.209 5.782 1.00 0.00 H new HETATM 0 H21 SIN A 1 -8.033 -18.468 6.406 1.00 0.00 H new ATOM 12 N GLU A 2 -8.231 -16.475 8.152 1.00 0.00 N ATOM 13 CA GLU A 2 -7.313 -15.542 8.899 1.00 0.00 C ATOM 14 C GLU A 2 -6.052 -15.207 8.064 1.00 0.00 C ATOM 15 O GLU A 2 -5.616 -14.076 8.059 1.00 0.00 O ATOM 16 CB GLU A 2 -6.940 -16.144 10.285 1.00 0.00 C ATOM 17 CG GLU A 2 -5.843 -17.235 10.198 1.00 0.00 C ATOM 18 CD GLU A 2 -6.417 -18.547 9.641 1.00 0.00 C ATOM 19 OE1 GLU A 2 -7.079 -19.248 10.388 1.00 0.00 O ATOM 20 OE2 GLU A 2 -6.184 -18.825 8.475 1.00 0.00 O ATOM 0 HA GLU A 2 -7.841 -14.604 9.070 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.597 -15.344 10.942 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.833 -16.571 10.741 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.030 -16.889 9.559 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.419 -17.410 11.187 1.00 0.00 H new ATOM 27 N ILE A 3 -5.480 -16.167 7.349 1.00 0.00 N ATOM 28 CA ILE A 3 -4.253 -15.885 6.512 1.00 0.00 C ATOM 29 C ILE A 3 -4.568 -14.866 5.375 1.00 0.00 C ATOM 30 O ILE A 3 -3.668 -14.198 4.887 1.00 0.00 O ATOM 31 CB ILE A 3 -3.688 -17.215 5.944 1.00 0.00 C ATOM 32 CG1 ILE A 3 -2.332 -16.959 5.265 1.00 0.00 C ATOM 33 CG2 ILE A 3 -4.658 -17.846 4.933 1.00 0.00 C ATOM 34 CD1 ILE A 3 -1.440 -18.196 5.404 1.00 0.00 C ATOM 0 H ILE A 3 -5.811 -17.131 7.311 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.492 -15.429 7.146 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.559 -17.909 6.775 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.481 -16.724 4.211 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.845 -16.096 5.718 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.234 -18.776 4.553 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.609 -18.054 5.423 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.820 -17.156 4.105 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.481 -18.009 4.921 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.279 -18.411 6.460 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.925 -19.049 4.930 1.00 0.00 H new ATOM 46 N GLN A 4 -5.829 -14.719 4.980 1.00 0.00 N ATOM 47 CA GLN A 4 -6.194 -13.727 3.908 1.00 0.00 C ATOM 48 C GLN A 4 -6.324 -12.336 4.539 1.00 0.00 C ATOM 49 O GLN A 4 -5.666 -11.403 4.107 1.00 0.00 O ATOM 50 CB GLN A 4 -7.526 -14.114 3.245 1.00 0.00 C ATOM 51 CG GLN A 4 -7.252 -14.823 1.915 1.00 0.00 C ATOM 52 CD GLN A 4 -8.577 -15.102 1.197 1.00 0.00 C ATOM 53 OE1 GLN A 4 -9.108 -14.239 0.528 1.00 0.00 O ATOM 54 NE2 GLN A 4 -9.139 -16.274 1.304 1.00 0.00 N ATOM 0 H GLN A 4 -6.615 -15.247 5.359 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.414 -13.723 3.146 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.096 -14.767 3.906 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.132 -13.224 3.076 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.610 -14.205 1.287 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -6.720 -15.757 2.093 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.697 -17.002 1.865 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.021 -16.462 0.827 1.00 0.00 H new ATOM 63 N LEU A 5 -7.158 -12.196 5.565 1.00 0.00 N ATOM 64 CA LEU A 5 -7.332 -10.861 6.249 1.00 0.00 C ATOM 65 C LEU A 5 -5.988 -10.380 6.846 1.00 0.00 C ATOM 66 O LEU A 5 -5.709 -9.197 6.826 1.00 0.00 O ATOM 67 CB LEU A 5 -8.428 -10.933 7.341 1.00 0.00 C ATOM 68 CG LEU A 5 -8.154 -12.046 8.372 1.00 0.00 C ATOM 69 CD1 LEU A 5 -7.513 -11.451 9.629 1.00 0.00 C ATOM 70 CD2 LEU A 5 -9.478 -12.716 8.753 1.00 0.00 C ATOM 0 H LEU A 5 -7.723 -12.951 5.954 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.655 -10.136 5.502 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.491 -9.973 7.854 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.396 -11.107 6.871 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.475 -12.779 7.936 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.323 -12.245 10.351 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.572 -10.969 9.364 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.187 -10.715 10.068 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.290 -13.504 9.482 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.150 -11.974 9.185 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -9.937 -13.147 7.863 1.00 0.00 H new ATOM 82 N MET A 6 -5.145 -11.290 7.337 1.00 0.00 N ATOM 83 CA MET A 6 -3.800 -10.886 7.899 1.00 0.00 C ATOM 84 C MET A 6 -2.948 -10.257 6.778 1.00 0.00 C ATOM 85 O MET A 6 -2.288 -9.254 6.993 1.00 0.00 O ATOM 86 CB MET A 6 -3.066 -12.115 8.466 1.00 0.00 C ATOM 87 CG MET A 6 -3.754 -12.596 9.750 1.00 0.00 C ATOM 88 SD MET A 6 -3.521 -11.379 11.073 1.00 0.00 S ATOM 89 CE MET A 6 -4.771 -12.035 12.205 1.00 0.00 C ATOM 0 H MET A 6 -5.337 -12.291 7.369 1.00 0.00 H new ATOM 0 HA MET A 6 -3.954 -10.164 8.701 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.058 -12.916 7.727 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.026 -11.863 8.674 1.00 0.00 H new ATOM 0 HG2 MET A 6 -4.818 -12.747 9.567 1.00 0.00 H new ATOM 0 HG3 MET A 6 -3.343 -13.559 10.054 1.00 0.00 H new ATOM 0 HE1 MET A 6 -4.512 -11.765 13.229 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.745 -11.615 11.954 1.00 0.00 H new ATOM 0 HE3 MET A 6 -4.810 -13.121 12.114 1.00 0.00 H new ATOM 99 N HIS A 7 -2.991 -10.825 5.575 1.00 0.00 N ATOM 100 CA HIS A 7 -2.224 -10.257 4.409 1.00 0.00 C ATOM 101 C HIS A 7 -2.742 -8.835 4.076 1.00 0.00 C ATOM 102 O HIS A 7 -1.972 -7.976 3.672 1.00 0.00 O ATOM 103 CB HIS A 7 -2.400 -11.170 3.181 1.00 0.00 C ATOM 104 CG HIS A 7 -1.068 -11.397 2.519 1.00 0.00 C ATOM 105 ND1 HIS A 7 -0.418 -10.405 1.799 1.00 0.00 N ATOM 106 CD2 HIS A 7 -0.249 -12.497 2.461 1.00 0.00 C ATOM 107 CE1 HIS A 7 0.737 -10.924 1.344 1.00 0.00 C ATOM 108 NE2 HIS A 7 0.888 -12.197 1.719 1.00 0.00 N ATOM 0 H HIS A 7 -3.531 -11.663 5.358 1.00 0.00 H new ATOM 0 HA HIS A 7 -1.168 -10.200 4.672 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.833 -12.123 3.484 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.094 -10.715 2.475 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.456 -13.451 2.922 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.454 -10.378 0.749 1.00 0.00 H new ATOM 0 HE2 HIS A 7 1.670 -12.816 1.507 1.00 0.00 H new ATOM 116 N ASN A 8 -4.038 -8.586 4.260 1.00 0.00 N ATOM 117 CA ASN A 8 -4.631 -7.227 3.982 1.00 0.00 C ATOM 118 C ASN A 8 -4.045 -6.156 4.930 1.00 0.00 C ATOM 119 O ASN A 8 -4.015 -4.995 4.579 1.00 0.00 O ATOM 120 CB ASN A 8 -6.155 -7.270 4.185 1.00 0.00 C ATOM 121 CG ASN A 8 -6.836 -7.858 2.942 1.00 0.00 C ATOM 122 OD1 ASN A 8 -7.267 -7.130 2.075 1.00 0.00 O ATOM 123 ND2 ASN A 8 -6.958 -9.153 2.818 1.00 0.00 N ATOM 0 H ASN A 8 -4.709 -9.278 4.594 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.389 -6.966 2.952 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.396 -7.873 5.061 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.533 -6.265 4.375 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.414 -9.546 1.995 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.597 -9.771 3.545 1.00 0.00 H new ATOM 130 N LEU A 9 -3.594 -6.527 6.125 1.00 0.00 N ATOM 131 CA LEU A 9 -3.024 -5.514 7.091 1.00 0.00 C ATOM 132 C LEU A 9 -1.782 -4.823 6.502 1.00 0.00 C ATOM 133 O LEU A 9 -1.645 -3.623 6.614 1.00 0.00 O ATOM 134 CB LEU A 9 -2.627 -6.198 8.415 1.00 0.00 C ATOM 135 CG LEU A 9 -3.816 -6.306 9.392 1.00 0.00 C ATOM 136 CD1 LEU A 9 -4.599 -4.988 9.464 1.00 0.00 C ATOM 137 CD2 LEU A 9 -4.756 -7.431 8.955 1.00 0.00 C ATOM 0 H LEU A 9 -3.598 -7.488 6.468 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.796 -4.767 7.275 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.239 -7.195 8.205 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.821 -5.635 8.886 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.414 -6.525 10.381 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.430 -5.096 10.161 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.939 -4.191 9.807 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.984 -4.739 8.475 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.592 -7.498 9.652 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.134 -7.221 7.954 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.213 -8.376 8.947 1.00 0.00 H new ATOM 149 N GLY A 10 -0.886 -5.571 5.882 1.00 0.00 N ATOM 150 CA GLY A 10 0.357 -4.957 5.277 1.00 0.00 C ATOM 151 C GLY A 10 0.046 -4.137 3.993 1.00 0.00 C ATOM 152 O GLY A 10 0.939 -3.503 3.453 1.00 0.00 O ATOM 0 H GLY A 10 -0.961 -6.582 5.768 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.834 -4.309 6.012 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.070 -5.746 5.038 1.00 0.00 H new ATOM 156 N LYS A 11 -1.192 -4.131 3.511 1.00 0.00 N ATOM 157 CA LYS A 11 -1.560 -3.334 2.283 1.00 0.00 C ATOM 158 C LYS A 11 -2.610 -2.242 2.638 1.00 0.00 C ATOM 159 O LYS A 11 -2.625 -1.184 2.037 1.00 0.00 O ATOM 160 CB LYS A 11 -2.131 -4.291 1.220 1.00 0.00 C ATOM 161 CG LYS A 11 -1.151 -4.418 0.042 1.00 0.00 C ATOM 162 CD LYS A 11 0.077 -5.252 0.450 1.00 0.00 C ATOM 163 CE LYS A 11 1.337 -4.712 -0.249 1.00 0.00 C ATOM 164 NZ LYS A 11 2.254 -4.088 0.755 1.00 0.00 N ATOM 0 H LYS A 11 -1.966 -4.651 3.924 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.671 -2.838 1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.310 -5.271 1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.093 -3.920 0.865 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.651 -4.887 -0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.833 -3.427 -0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.208 -5.216 1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.078 -6.297 0.182 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.850 -5.522 -0.768 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.057 -3.977 -1.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.732 -3.270 0.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.704 -3.775 1.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.964 -4.785 1.057 1.00 0.00 H new ATOM 178 N HIS A 12 -3.485 -2.504 3.603 1.00 0.00 N ATOM 179 CA HIS A 12 -4.554 -1.520 4.022 1.00 0.00 C ATOM 180 C HIS A 12 -4.129 -0.752 5.294 1.00 0.00 C ATOM 181 O HIS A 12 -4.609 0.343 5.525 1.00 0.00 O ATOM 182 CB HIS A 12 -5.857 -2.276 4.320 1.00 0.00 C ATOM 183 CG HIS A 12 -6.328 -3.016 3.092 1.00 0.00 C ATOM 184 ND1 HIS A 12 -5.673 -3.863 2.236 1.00 0.00 N flip ATOM 185 CD2 HIS A 12 -7.626 -2.928 2.619 1.00 0.00 C flip ATOM 186 CE1 HIS A 12 -6.544 -4.299 1.246 1.00 0.00 C flip ATOM 187 NE2 HIS A 12 -7.709 -3.706 1.522 1.00 0.00 N flip ATOM 0 H HIS A 12 -3.500 -3.379 4.127 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.701 -0.810 3.208 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.698 -2.979 5.138 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.625 -1.575 4.647 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.425 -2.343 3.050 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.327 -4.972 0.430 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.558 -3.827 0.970 1.00 0.00 H new ATOM 195 N LEU A 13 -3.227 -1.337 6.097 1.00 0.00 N ATOM 196 CA LEU A 13 -2.675 -0.737 7.380 1.00 0.00 C ATOM 197 C LEU A 13 -3.579 0.354 8.026 1.00 0.00 C ATOM 198 O LEU A 13 -4.513 -0.013 8.723 1.00 0.00 O ATOM 199 CB LEU A 13 -1.184 -0.255 7.242 1.00 0.00 C ATOM 200 CG LEU A 13 -0.670 -0.047 5.793 1.00 0.00 C ATOM 201 CD1 LEU A 13 -0.385 -1.373 5.125 1.00 0.00 C ATOM 202 CD2 LEU A 13 -1.666 0.723 4.945 1.00 0.00 C ATOM 0 H LEU A 13 -2.837 -2.257 5.893 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.681 -1.570 8.083 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.075 0.684 7.784 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.540 -0.984 7.734 1.00 0.00 H new ATOM 0 HG LEU A 13 0.250 0.533 5.870 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.026 -1.200 4.110 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.375 -1.910 5.692 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.299 -1.967 5.090 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.267 0.847 3.938 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.606 0.173 4.898 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.841 1.703 5.389 1.00 0.00 H new ATOM 214 N ASN A 14 -3.311 1.671 7.875 1.00 0.00 N ATOM 215 CA ASN A 14 -4.185 2.680 8.592 1.00 0.00 C ATOM 216 C ASN A 14 -4.056 4.157 8.059 1.00 0.00 C ATOM 217 O ASN A 14 -4.933 4.610 7.345 1.00 0.00 O ATOM 218 CB ASN A 14 -3.790 2.556 10.076 1.00 0.00 C ATOM 219 CG ASN A 14 -4.137 3.813 10.903 1.00 0.00 C ATOM 220 OD1 ASN A 14 -5.292 4.157 11.051 1.00 0.00 O ATOM 221 ND2 ASN A 14 -3.181 4.517 11.445 1.00 0.00 N ATOM 0 H ASN A 14 -2.557 2.060 7.309 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.238 2.460 8.417 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.295 1.693 10.509 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.719 2.367 10.146 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.406 5.350 11.989 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.208 4.234 11.325 1.00 0.00 H new ATOM 228 N SER A 15 -3.024 4.923 8.446 1.00 0.00 N ATOM 229 CA SER A 15 -2.908 6.379 8.006 1.00 0.00 C ATOM 230 C SER A 15 -1.425 6.760 7.815 1.00 0.00 C ATOM 231 O SER A 15 -0.987 6.948 6.695 1.00 0.00 O ATOM 232 CB SER A 15 -3.551 7.287 9.067 1.00 0.00 C ATOM 233 OG SER A 15 -4.963 7.106 9.055 1.00 0.00 O ATOM 0 H SER A 15 -2.264 4.599 9.044 1.00 0.00 H new ATOM 0 HA SER A 15 -3.427 6.509 7.056 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.152 7.051 10.053 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.306 8.330 8.865 1.00 0.00 H new ATOM 0 HG SER A 15 -5.373 7.684 9.733 1.00 0.00 H new ATOM 239 N MET A 16 -0.635 6.793 8.885 1.00 0.00 N ATOM 240 CA MET A 16 0.855 7.062 8.751 1.00 0.00 C ATOM 241 C MET A 16 1.459 5.768 8.174 1.00 0.00 C ATOM 242 O MET A 16 2.293 5.795 7.292 1.00 0.00 O ATOM 243 CB MET A 16 1.466 7.368 10.127 1.00 0.00 C ATOM 244 CG MET A 16 1.389 8.872 10.410 1.00 0.00 C ATOM 245 SD MET A 16 2.813 9.370 11.412 1.00 0.00 S ATOM 246 CE MET A 16 3.967 9.666 10.048 1.00 0.00 C ATOM 0 H MET A 16 -0.957 6.646 9.841 1.00 0.00 H new ATOM 0 HA MET A 16 1.055 7.921 8.111 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.934 6.816 10.902 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.504 7.037 10.155 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.377 9.429 9.473 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.462 9.108 10.933 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.928 9.989 10.448 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.101 8.746 9.479 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.567 10.442 9.395 1.00 0.00 H new ATOM 256 N GLU A 17 0.943 4.630 8.608 1.00 0.00 N ATOM 257 CA GLU A 17 1.361 3.322 8.013 1.00 0.00 C ATOM 258 C GLU A 17 0.768 3.259 6.573 1.00 0.00 C ATOM 259 O GLU A 17 1.292 2.559 5.753 1.00 0.00 O ATOM 260 CB GLU A 17 0.888 2.106 8.855 1.00 0.00 C ATOM 261 CG GLU A 17 -0.478 2.360 9.521 1.00 0.00 C ATOM 262 CD GLU A 17 -0.279 2.772 10.984 1.00 0.00 C ATOM 263 OE1 GLU A 17 -0.228 1.894 11.826 1.00 0.00 O ATOM 264 OE2 GLU A 17 -0.200 3.965 11.236 1.00 0.00 O ATOM 0 H GLU A 17 0.248 4.559 9.352 1.00 0.00 H new ATOM 0 HA GLU A 17 2.449 3.265 7.995 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.821 1.226 8.215 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.630 1.886 9.623 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.014 3.143 8.984 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.091 1.460 9.468 1.00 0.00 H new ATOM 271 N ARG A 18 -0.296 4.040 6.272 1.00 0.00 N ATOM 272 CA ARG A 18 -0.908 4.108 4.883 1.00 0.00 C ATOM 273 C ARG A 18 -0.105 5.070 3.969 1.00 0.00 C ATOM 274 O ARG A 18 -0.134 4.951 2.760 1.00 0.00 O ATOM 275 CB ARG A 18 -2.337 4.591 4.954 1.00 0.00 C ATOM 276 CG ARG A 18 -3.254 3.393 4.997 1.00 0.00 C ATOM 277 CD ARG A 18 -3.547 2.844 3.590 1.00 0.00 C ATOM 278 NE ARG A 18 -4.975 2.394 3.494 1.00 0.00 N ATOM 279 CZ ARG A 18 -5.960 3.235 3.700 1.00 0.00 C ATOM 280 NH1 ARG A 18 -6.367 4.014 2.726 1.00 0.00 N ATOM 281 NH2 ARG A 18 -6.536 3.289 4.877 1.00 0.00 N ATOM 0 H ARG A 18 -0.762 4.637 6.955 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.879 3.102 4.465 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.483 5.210 5.840 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.569 5.213 4.089 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.800 2.610 5.605 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.191 3.670 5.481 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.350 3.614 2.844 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.880 2.010 3.371 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.182 1.422 3.266 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.918 3.964 1.812 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.133 4.669 2.883 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.218 2.678 5.629 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.302 3.942 5.040 1.00 0.00 H new ATOM 295 N VAL A 19 0.630 5.983 4.535 1.00 0.00 N ATOM 296 CA VAL A 19 1.501 6.908 3.714 1.00 0.00 C ATOM 297 C VAL A 19 2.852 6.218 3.522 1.00 0.00 C ATOM 298 O VAL A 19 3.370 6.148 2.419 1.00 0.00 O ATOM 299 CB VAL A 19 1.596 8.273 4.395 1.00 0.00 C ATOM 300 CG1 VAL A 19 2.086 8.154 5.824 1.00 0.00 C ATOM 301 CG2 VAL A 19 2.542 9.187 3.661 1.00 0.00 C ATOM 0 H VAL A 19 0.674 6.140 5.542 1.00 0.00 H new ATOM 0 HA VAL A 19 1.078 7.102 2.728 1.00 0.00 H new ATOM 0 HB VAL A 19 0.588 8.687 4.383 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.140 9.145 6.274 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.395 7.534 6.395 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.076 7.697 5.832 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.587 10.149 4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.536 8.741 3.640 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.188 9.333 2.640 1.00 0.00 H new ATOM 311 N GLU A 20 3.331 5.588 4.563 1.00 0.00 N ATOM 312 CA GLU A 20 4.539 4.735 4.470 1.00 0.00 C ATOM 313 C GLU A 20 4.132 3.466 3.687 1.00 0.00 C ATOM 314 O GLU A 20 4.951 2.831 3.057 1.00 0.00 O ATOM 315 CB GLU A 20 4.947 4.398 5.874 1.00 0.00 C ATOM 316 CG GLU A 20 5.533 5.661 6.489 1.00 0.00 C ATOM 317 CD GLU A 20 6.900 5.365 7.111 1.00 0.00 C ATOM 318 OE1 GLU A 20 7.865 5.286 6.365 1.00 0.00 O ATOM 319 OE2 GLU A 20 6.962 5.223 8.318 1.00 0.00 O ATOM 0 H GLU A 20 2.920 5.635 5.495 1.00 0.00 H new ATOM 0 HA GLU A 20 5.372 5.220 3.962 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.090 4.051 6.451 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.681 3.592 5.878 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.633 6.433 5.726 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.857 6.051 7.250 1.00 0.00 H new ATOM 326 N TRP A 21 2.826 3.179 3.655 1.00 0.00 N ATOM 327 CA TRP A 21 2.247 2.065 2.839 1.00 0.00 C ATOM 328 C TRP A 21 2.584 2.395 1.403 1.00 0.00 C ATOM 329 O TRP A 21 2.905 1.519 0.621 1.00 0.00 O ATOM 330 CB TRP A 21 0.709 2.095 3.078 1.00 0.00 C ATOM 331 CG TRP A 21 -0.209 1.786 1.927 1.00 0.00 C ATOM 332 CD1 TRP A 21 -1.338 2.459 1.623 1.00 0.00 C ATOM 333 CD2 TRP A 21 -0.137 0.718 1.001 1.00 0.00 C ATOM 334 NE1 TRP A 21 -1.936 1.860 0.531 1.00 0.00 N ATOM 335 CE2 TRP A 21 -1.222 0.778 0.110 1.00 0.00 C ATOM 336 CE3 TRP A 21 0.774 -0.264 0.857 1.00 0.00 C ATOM 337 CZ2 TRP A 21 -1.376 -0.151 -0.909 1.00 0.00 C ATOM 338 CZ3 TRP A 21 0.653 -1.187 -0.146 1.00 0.00 C ATOM 339 CH2 TRP A 21 -0.419 -1.146 -1.044 1.00 0.00 C ATOM 0 H TRP A 21 2.129 3.701 4.186 1.00 0.00 H new ATOM 0 HA TRP A 21 2.628 1.076 3.093 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.485 1.389 3.877 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.452 3.087 3.448 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -1.713 3.325 2.148 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -2.800 2.185 0.096 1.00 0.00 H new ATOM 0 HE3 TRP A 21 1.608 -0.323 1.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -2.220 -0.101 -1.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 1.399 -1.962 -0.246 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -0.500 -1.880 -1.832 1.00 0.00 H new ATOM 350 N LEU A 22 2.552 3.676 1.058 1.00 0.00 N ATOM 351 CA LEU A 22 2.890 4.027 -0.331 1.00 0.00 C ATOM 352 C LEU A 22 4.419 4.054 -0.504 1.00 0.00 C ATOM 353 O LEU A 22 4.924 3.676 -1.547 1.00 0.00 O ATOM 354 CB LEU A 22 2.222 5.346 -0.716 1.00 0.00 C ATOM 355 CG LEU A 22 0.795 5.063 -1.225 1.00 0.00 C ATOM 356 CD1 LEU A 22 0.873 4.377 -2.589 1.00 0.00 C ATOM 357 CD2 LEU A 22 0.045 4.119 -0.278 1.00 0.00 C ATOM 0 H LEU A 22 2.312 4.454 1.672 1.00 0.00 H new ATOM 0 HA LEU A 22 2.505 3.270 -1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.188 6.015 0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.803 5.850 -1.488 1.00 0.00 H new ATOM 0 HG LEU A 22 0.268 6.015 -1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.134 4.175 -2.953 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.390 5.028 -3.294 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.419 3.439 -2.494 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.958 3.938 -0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.582 3.173 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.023 4.573 0.710 1.00 0.00 H new ATOM 369 N ARG A 23 5.156 4.399 0.550 1.00 0.00 N ATOM 370 CA ARG A 23 6.658 4.332 0.505 1.00 0.00 C ATOM 371 C ARG A 23 7.052 2.846 0.255 1.00 0.00 C ATOM 372 O ARG A 23 8.030 2.557 -0.410 1.00 0.00 O ATOM 373 CB ARG A 23 7.227 4.781 1.861 1.00 0.00 C ATOM 374 CG ARG A 23 7.326 6.307 1.926 1.00 0.00 C ATOM 375 CD ARG A 23 8.038 6.698 3.224 1.00 0.00 C ATOM 376 NE ARG A 23 7.710 8.112 3.579 1.00 0.00 N ATOM 377 CZ ARG A 23 6.981 8.373 4.635 1.00 0.00 C ATOM 378 NH1 ARG A 23 7.511 8.293 5.833 1.00 0.00 N ATOM 379 NH2 ARG A 23 5.727 8.718 4.487 1.00 0.00 N ATOM 0 H ARG A 23 4.771 4.724 1.437 1.00 0.00 H new ATOM 0 HA ARG A 23 7.051 4.978 -0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.589 4.418 2.667 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.213 4.341 2.011 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.875 6.687 1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.332 6.752 1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.733 6.031 4.031 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.116 6.584 3.106 1.00 0.00 H new ATOM 0 HE ARG A 23 8.055 8.876 2.997 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.490 8.028 5.941 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.944 8.496 6.656 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.323 8.782 3.553 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.154 8.922 5.306 1.00 0.00 H new ATOM 393 N LYS A 24 6.248 1.914 0.776 1.00 0.00 N ATOM 394 CA LYS A 24 6.484 0.444 0.584 1.00 0.00 C ATOM 395 C LYS A 24 5.846 -0.033 -0.743 1.00 0.00 C ATOM 396 O LYS A 24 6.270 -1.031 -1.285 1.00 0.00 O ATOM 397 CB LYS A 24 5.843 -0.331 1.750 1.00 0.00 C ATOM 398 CG LYS A 24 6.892 -0.643 2.829 1.00 0.00 C ATOM 399 CD LYS A 24 6.832 0.409 3.947 1.00 0.00 C ATOM 400 CE LYS A 24 7.852 1.521 3.667 1.00 0.00 C ATOM 401 NZ LYS A 24 7.692 2.633 4.654 1.00 0.00 N ATOM 0 H LYS A 24 5.424 2.132 1.336 1.00 0.00 H new ATOM 0 HA LYS A 24 7.558 0.261 0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.032 0.255 2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.405 -1.258 1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.714 -1.635 3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.888 -0.657 2.386 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.829 0.830 4.010 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.043 -0.057 4.910 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.863 1.119 3.723 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.716 1.902 2.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.600 3.127 4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.976 3.303 4.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.389 2.244 5.570 1.00 0.00 H new ATOM 415 N LYS A 25 4.838 0.674 -1.270 1.00 0.00 N ATOM 416 CA LYS A 25 4.183 0.277 -2.575 1.00 0.00 C ATOM 417 C LYS A 25 5.253 0.187 -3.670 1.00 0.00 C ATOM 418 O LYS A 25 5.332 -0.800 -4.382 1.00 0.00 O ATOM 419 CB LYS A 25 3.129 1.321 -2.976 1.00 0.00 C ATOM 420 CG LYS A 25 1.781 0.946 -2.360 1.00 0.00 C ATOM 421 CD LYS A 25 0.773 0.600 -3.467 1.00 0.00 C ATOM 422 CE LYS A 25 -0.350 1.641 -3.519 1.00 0.00 C ATOM 423 NZ LYS A 25 -1.547 1.063 -4.199 1.00 0.00 N ATOM 0 H LYS A 25 4.446 1.512 -0.841 1.00 0.00 H new ATOM 0 HA LYS A 25 3.696 -0.690 -2.452 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.434 2.311 -2.636 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.044 1.369 -4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.903 0.095 -1.689 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.404 1.774 -1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.282 0.558 -4.430 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.351 -0.389 -3.286 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.612 1.957 -2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.011 2.529 -4.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.305 1.774 -4.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.294 0.783 -5.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.877 0.229 -3.672 1.00 0.00 H new ATOM 437 N LEU A 26 6.108 1.194 -3.764 1.00 0.00 N ATOM 438 CA LEU A 26 7.232 1.162 -4.764 1.00 0.00 C ATOM 439 C LEU A 26 8.266 0.095 -4.323 1.00 0.00 C ATOM 440 O LEU A 26 8.906 -0.522 -5.154 1.00 0.00 O ATOM 441 CB LEU A 26 7.901 2.553 -4.885 1.00 0.00 C ATOM 442 CG LEU A 26 8.445 3.037 -3.523 1.00 0.00 C ATOM 443 CD1 LEU A 26 9.966 3.194 -3.595 1.00 0.00 C ATOM 444 CD2 LEU A 26 7.811 4.387 -3.167 1.00 0.00 C ATOM 0 H LEU A 26 6.072 2.035 -3.188 1.00 0.00 H new ATOM 0 HA LEU A 26 6.835 0.901 -5.745 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.716 2.505 -5.608 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.178 3.274 -5.267 1.00 0.00 H new ATOM 0 HG LEU A 26 8.195 2.302 -2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.343 3.536 -2.631 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.420 2.234 -3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.220 3.924 -4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.196 4.727 -2.206 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.057 5.119 -3.936 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.728 4.276 -3.106 1.00 0.00 H new ATOM 456 N GLN A 27 8.400 -0.141 -3.017 1.00 0.00 N ATOM 457 CA GLN A 27 9.351 -1.175 -2.495 1.00 0.00 C ATOM 458 C GLN A 27 8.598 -2.506 -2.216 1.00 0.00 C ATOM 459 O GLN A 27 8.851 -3.177 -1.222 1.00 0.00 O ATOM 460 CB GLN A 27 9.999 -0.648 -1.203 1.00 0.00 C ATOM 461 CG GLN A 27 11.083 0.371 -1.555 1.00 0.00 C ATOM 462 CD GLN A 27 11.589 1.049 -0.278 1.00 0.00 C ATOM 463 OE1 GLN A 27 10.987 1.991 0.202 1.00 0.00 O ATOM 464 NE2 GLN A 27 12.676 0.613 0.300 1.00 0.00 N ATOM 0 H GLN A 27 7.878 0.353 -2.294 1.00 0.00 H new ATOM 0 HA GLN A 27 10.124 -1.370 -3.238 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.244 -0.186 -0.567 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.431 -1.474 -0.637 1.00 0.00 H new ATOM 0 HG2 GLN A 27 11.908 -0.124 -2.067 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.684 1.118 -2.241 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.184 -0.176 -0.099 1.00 0.00 H new ATOM 0 HE22 GLN A 27 13.017 1.062 1.150 1.00 0.00 H new ATOM 473 N ASP A 28 7.698 -2.908 -3.106 1.00 0.00 N ATOM 474 CA ASP A 28 6.954 -4.198 -2.926 1.00 0.00 C ATOM 475 C ASP A 28 7.621 -5.283 -3.801 1.00 0.00 C ATOM 476 O ASP A 28 8.074 -6.292 -3.289 1.00 0.00 O ATOM 477 CB ASP A 28 5.471 -4.017 -3.326 1.00 0.00 C ATOM 478 CG ASP A 28 4.577 -4.030 -2.075 1.00 0.00 C ATOM 479 OD1 ASP A 28 4.389 -5.099 -1.512 1.00 0.00 O ATOM 480 OD2 ASP A 28 4.087 -2.976 -1.704 1.00 0.00 O ATOM 0 H ASP A 28 7.453 -2.389 -3.949 1.00 0.00 H new ATOM 0 HA ASP A 28 6.989 -4.502 -1.880 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.344 -3.077 -3.863 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.170 -4.815 -4.005 1.00 0.00 H new ATOM 485 N VAL A 29 7.693 -5.075 -5.116 1.00 0.00 N ATOM 486 CA VAL A 29 8.340 -6.092 -6.039 1.00 0.00 C ATOM 487 C VAL A 29 9.565 -5.514 -6.780 1.00 0.00 C ATOM 488 O VAL A 29 10.365 -6.304 -7.237 1.00 0.00 O ATOM 489 CB VAL A 29 7.316 -6.667 -7.008 1.00 0.00 C ATOM 490 CG1 VAL A 29 7.891 -7.965 -7.577 1.00 0.00 C ATOM 491 CG2 VAL A 29 6.022 -6.975 -6.238 1.00 0.00 C ATOM 0 H VAL A 29 7.331 -4.245 -5.585 1.00 0.00 H new ATOM 0 HA VAL A 29 8.713 -6.906 -5.418 1.00 0.00 H new ATOM 0 HB VAL A 29 7.099 -5.963 -7.811 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.179 -8.402 -8.277 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.826 -7.752 -8.096 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.079 -8.667 -6.764 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.281 -7.388 -6.922 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.231 -7.699 -5.450 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.635 -6.057 -5.795 1.00 0.00 H new ATOM 501 N HIS A 30 9.741 -4.170 -6.818 1.00 0.00 N ATOM 502 CA HIS A 30 10.981 -3.464 -7.396 1.00 0.00 C ATOM 503 C HIS A 30 12.197 -4.458 -7.457 1.00 0.00 C ATOM 504 O HIS A 30 12.775 -4.697 -8.500 1.00 0.00 O ATOM 505 CB HIS A 30 11.304 -2.241 -6.440 1.00 0.00 C ATOM 506 CG HIS A 30 11.472 -2.703 -4.977 1.00 0.00 C ATOM 507 ND1 HIS A 30 10.521 -3.511 -4.357 1.00 0.00 N ATOM 508 CD2 HIS A 30 12.556 -2.743 -4.148 1.00 0.00 C ATOM 509 CE1 HIS A 30 11.060 -4.050 -3.275 1.00 0.00 C ATOM 510 NE2 HIS A 30 12.302 -3.603 -3.075 1.00 0.00 N ATOM 0 H HIS A 30 9.045 -3.518 -6.456 1.00 0.00 H new ATOM 0 HA HIS A 30 10.795 -3.118 -8.413 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.216 -1.746 -6.774 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.501 -1.506 -6.502 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.473 -2.193 -4.298 1.00 0.00 H new ATOM 0 HE1 HIS A 30 10.559 -4.761 -2.635 1.00 0.00 H new ATOM 0 HE2 HIS A 30 12.930 -3.838 -2.306 1.00 0.00 H new ATOM 518 N ASN A 31 12.469 -5.100 -6.329 1.00 0.00 N ATOM 519 CA ASN A 31 13.489 -6.176 -6.176 1.00 0.00 C ATOM 520 C ASN A 31 13.070 -7.053 -4.931 1.00 0.00 C ATOM 521 O ASN A 31 13.898 -7.686 -4.327 1.00 0.00 O ATOM 522 CB ASN A 31 14.945 -5.624 -6.028 1.00 0.00 C ATOM 523 CG ASN A 31 14.997 -4.120 -5.690 1.00 0.00 C ATOM 524 OD1 ASN A 31 15.283 -3.738 -4.478 1.00 0.00 O flip ATOM 525 ND2 ASN A 31 14.794 -3.285 -6.548 1.00 0.00 N flip ATOM 0 H ASN A 31 11.981 -4.894 -5.457 1.00 0.00 H new ATOM 0 HA ASN A 31 13.511 -6.780 -7.083 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.460 -6.183 -5.247 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.489 -5.799 -6.956 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.569 -3.576 -7.500 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.848 -2.293 -6.317 1.00 0.00 H new ATOM 532 N PHE A 32 11.742 -7.115 -4.597 1.00 0.00 N ATOM 533 CA PHE A 32 11.154 -7.947 -3.446 1.00 0.00 C ATOM 534 C PHE A 32 11.977 -7.828 -2.150 1.00 0.00 C ATOM 535 O PHE A 32 12.940 -8.555 -1.954 1.00 0.00 O ATOM 536 CB PHE A 32 10.966 -9.450 -3.841 1.00 0.00 C ATOM 537 CG PHE A 32 11.790 -9.781 -5.057 1.00 0.00 C ATOM 538 CD1 PHE A 32 11.328 -9.422 -6.326 1.00 0.00 C ATOM 539 CD2 PHE A 32 13.047 -10.360 -4.903 1.00 0.00 C ATOM 540 CE1 PHE A 32 12.122 -9.641 -7.441 1.00 0.00 C ATOM 541 CE2 PHE A 32 13.843 -10.593 -6.017 1.00 0.00 C ATOM 542 CZ PHE A 32 13.386 -10.229 -7.294 1.00 0.00 C ATOM 0 H PHE A 32 11.030 -6.594 -5.109 1.00 0.00 H new ATOM 0 HA PHE A 32 10.169 -7.525 -3.249 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.260 -10.090 -3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.914 -9.651 -4.041 1.00 0.00 H new ATOM 0 HD1 PHE A 32 10.352 -8.974 -6.438 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.402 -10.627 -3.919 1.00 0.00 H new ATOM 0 HE1 PHE A 32 11.767 -9.359 -8.421 1.00 0.00 H new ATOM 0 HE2 PHE A 32 14.813 -11.054 -5.901 1.00 0.00 H new ATOM 0 HZ PHE A 32 14.007 -10.402 -8.161 1.00 0.00 H new ATOM 552 N VAL A 33 11.570 -6.906 -1.264 1.00 0.00 N ATOM 553 CA VAL A 33 12.265 -6.655 0.071 1.00 0.00 C ATOM 554 C VAL A 33 13.801 -6.791 -0.080 1.00 0.00 C ATOM 555 O VAL A 33 14.453 -7.551 0.624 1.00 0.00 O ATOM 556 CB VAL A 33 11.708 -7.600 1.177 1.00 0.00 C ATOM 557 CG1 VAL A 33 10.262 -7.211 1.502 1.00 0.00 C ATOM 558 CG2 VAL A 33 11.738 -9.074 0.736 1.00 0.00 C ATOM 0 H VAL A 33 10.762 -6.304 -1.421 1.00 0.00 H new ATOM 0 HA VAL A 33 12.053 -5.633 0.383 1.00 0.00 H new ATOM 0 HB VAL A 33 12.343 -7.491 2.056 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.872 -7.872 2.276 1.00 0.00 H new ATOM 0 HG12 VAL A 33 10.233 -6.181 1.857 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.650 -7.303 0.605 1.00 0.00 H new ATOM 0 HG21 VAL A 33 11.342 -9.701 1.535 1.00 0.00 H new ATOM 0 HG22 VAL A 33 11.129 -9.198 -0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 33 12.765 -9.368 0.520 1.00 0.00 H new ATOM 568 N ALA A 34 14.361 -6.075 -1.040 1.00 0.00 N ATOM 569 CA ALA A 34 15.817 -6.151 -1.325 1.00 0.00 C ATOM 570 C ALA A 34 16.422 -4.720 -1.346 1.00 0.00 C ATOM 571 O ALA A 34 15.907 -3.819 -0.698 1.00 0.00 O ATOM 572 CB ALA A 34 15.941 -6.850 -2.689 1.00 0.00 C ATOM 0 H ALA A 34 13.848 -5.432 -1.643 1.00 0.00 H new ATOM 0 HA ALA A 34 16.365 -6.707 -0.564 1.00 0.00 H new ATOM 0 HB1 ALA A 34 16.993 -6.938 -2.959 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.497 -7.844 -2.630 1.00 0.00 H new ATOM 0 HB3 ALA A 34 15.420 -6.264 -3.447 1.00 0.00 H new ATOM 578 N LEU A 35 17.502 -4.511 -2.079 1.00 0.00 N ATOM 579 CA LEU A 35 18.152 -3.158 -2.155 1.00 0.00 C ATOM 580 C LEU A 35 18.002 -2.586 -3.580 1.00 0.00 C ATOM 581 O LEU A 35 18.408 -3.248 -4.529 1.00 0.00 O ATOM 582 CB LEU A 35 19.643 -3.288 -1.785 1.00 0.00 C ATOM 583 CG LEU A 35 20.180 -1.941 -1.274 1.00 0.00 C ATOM 584 CD1 LEU A 35 21.152 -2.182 -0.115 1.00 0.00 C ATOM 585 CD2 LEU A 35 20.914 -1.213 -2.407 1.00 0.00 C ATOM 586 OXT LEU A 35 17.471 -1.495 -3.699 1.00 0.00 O ATOM 0 H LEU A 35 17.963 -5.232 -2.633 1.00 0.00 H new ATOM 0 HA LEU A 35 17.668 -2.478 -1.454 1.00 0.00 H new ATOM 0 HB2 LEU A 35 19.770 -4.053 -1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 35 20.215 -3.610 -2.655 1.00 0.00 H new ATOM 0 HG LEU A 35 19.345 -1.330 -0.930 1.00 0.00 H new ATOM 0 HD11 LEU A 35 21.532 -1.226 0.246 1.00 0.00 H new ATOM 0 HD12 LEU A 35 20.633 -2.695 0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 35 21.984 -2.796 -0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 35 21.293 -0.259 -2.041 1.00 0.00 H new ATOM 0 HD22 LEU A 35 21.747 -1.825 -2.754 1.00 0.00 H new ATOM 0 HD23 LEU A 35 20.225 -1.037 -3.233 1.00 0.00 H new TER 598 LEU A 35