USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 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 LYS NZ :NH3+ 137:sc= 1.11 (180deg=0.0905) USER MOD Set 1.2: A 11 THR OG1 : rot 83:sc= 2.22 USER MOD Single : A 1 GLY N :NH3+ -106:sc= 0.0758 (180deg=0) USER MOD Single : A 3 MET CE :methyl 157:sc= -0.313 (180deg=-1.22) USER MOD Single : A 12 MET CE :methyl 135:sc= -0.246 (180deg=-3.28!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0.717 K(o=0.72,f=-2.7) USER MOD Single : A 17 GLN : amide:sc= -0.114 K(o=-0.11,f=-0.68) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0456 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0378 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 14:sc= 0.343 USER MOD Single : A 38 TYR OH : rot -108:sc= 0.843 USER MOD Single : A 40 MET CE :methyl -163:sc= -0.153 (180deg=-0.769) USER MOD Single : A 48 LYS NZ :NH3+ -146:sc= 0.11 (180deg=-2.84!) USER MOD Single : A 49 LYS NZ :NH3+ -177:sc= 1.15 (180deg=1.14) USER MOD Single : A 51 MET CE :methyl -165:sc= -3.45! (180deg=-4.04!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot -164:sc= 0.73 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 ASN :FLIP amide:sc= -0.0123 F(o=-1.2,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.228 -7.296 5.017 1.00 0.00 N ATOM 2 CA GLY A 1 -11.443 -6.169 5.959 1.00 0.00 C ATOM 3 C GLY A 1 -10.214 -5.295 6.082 1.00 0.00 C ATOM 4 O GLY A 1 -9.122 -5.695 5.682 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.739 -7.110 4.131 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.212 -7.392 4.817 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.582 -8.177 5.443 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.285 -5.566 5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.709 -6.562 6.940 1.00 0.00 H new ATOM 10 N ALA A 2 -10.383 -4.104 6.637 1.00 0.00 N ATOM 11 CA ALA A 2 -9.288 -3.156 6.745 1.00 0.00 C ATOM 12 C ALA A 2 -8.814 -3.006 8.187 1.00 0.00 C ATOM 13 O ALA A 2 -8.885 -1.920 8.768 1.00 0.00 O ATOM 14 CB ALA A 2 -9.705 -1.809 6.177 1.00 0.00 C ATOM 0 H ALA A 2 -11.269 -3.773 7.019 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.451 -3.543 6.164 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -8.877 -1.106 6.263 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.975 -1.925 5.127 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.562 -1.429 6.733 1.00 0.00 H new ATOM 20 N MET A 3 -8.340 -4.098 8.768 1.00 0.00 N ATOM 21 CA MET A 3 -7.738 -4.041 10.092 1.00 0.00 C ATOM 22 C MET A 3 -6.229 -4.194 9.981 1.00 0.00 C ATOM 23 O MET A 3 -5.533 -3.233 9.657 1.00 0.00 O ATOM 24 CB MET A 3 -8.319 -5.111 11.026 1.00 0.00 C ATOM 25 CG MET A 3 -9.766 -4.865 11.424 1.00 0.00 C ATOM 26 SD MET A 3 -10.354 -6.046 12.657 1.00 0.00 S ATOM 27 CE MET A 3 -9.191 -5.749 13.988 1.00 0.00 C ATOM 0 H MET A 3 -8.360 -5.027 8.348 1.00 0.00 H new ATOM 0 HA MET A 3 -7.970 -3.069 10.526 1.00 0.00 H new ATOM 0 HB2 MET A 3 -8.248 -6.083 10.537 1.00 0.00 H new ATOM 0 HB3 MET A 3 -7.709 -5.162 11.928 1.00 0.00 H new ATOM 0 HG2 MET A 3 -9.864 -3.854 11.818 1.00 0.00 H new ATOM 0 HG3 MET A 3 -10.398 -4.924 10.538 1.00 0.00 H new ATOM 0 HE1 MET A 3 -9.630 -6.068 14.933 1.00 0.00 H new ATOM 0 HE2 MET A 3 -8.276 -6.312 13.804 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.958 -4.685 14.037 1.00 0.00 H new ATOM 37 N GLU A 4 -5.732 -5.411 10.201 1.00 0.00 N ATOM 38 CA GLU A 4 -4.309 -5.696 10.066 1.00 0.00 C ATOM 39 C GLU A 4 -3.868 -5.474 8.631 1.00 0.00 C ATOM 40 O GLU A 4 -2.725 -5.094 8.363 1.00 0.00 O ATOM 41 CB GLU A 4 -4.013 -7.127 10.484 1.00 0.00 C ATOM 42 CG GLU A 4 -4.240 -7.371 11.952 1.00 0.00 C ATOM 43 CD GLU A 4 -4.276 -8.843 12.297 1.00 0.00 C ATOM 44 OE1 GLU A 4 -5.283 -9.504 11.972 1.00 0.00 O ATOM 45 OE2 GLU A 4 -3.306 -9.345 12.899 1.00 0.00 O ATOM 0 H GLU A 4 -6.297 -6.215 10.474 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.755 -5.020 10.718 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.642 -7.805 9.907 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.978 -7.365 10.238 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.449 -6.887 12.524 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.180 -6.908 12.253 1.00 0.00 H new ATOM 52 N ALA A 5 -4.803 -5.711 7.715 1.00 0.00 N ATOM 53 CA ALA A 5 -4.574 -5.497 6.298 1.00 0.00 C ATOM 54 C ALA A 5 -4.137 -4.066 6.035 1.00 0.00 C ATOM 55 O ALA A 5 -3.070 -3.833 5.478 1.00 0.00 O ATOM 56 CB ALA A 5 -5.834 -5.800 5.511 1.00 0.00 C ATOM 0 H ALA A 5 -5.737 -6.056 7.938 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.780 -6.171 5.976 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.648 -5.635 4.450 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.123 -6.839 5.672 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.638 -5.144 5.845 1.00 0.00 H new ATOM 62 N GLU A 6 -4.959 -3.117 6.466 1.00 0.00 N ATOM 63 CA GLU A 6 -4.683 -1.704 6.248 1.00 0.00 C ATOM 64 C GLU A 6 -3.517 -1.260 7.124 1.00 0.00 C ATOM 65 O GLU A 6 -2.592 -0.597 6.660 1.00 0.00 O ATOM 66 CB GLU A 6 -5.923 -0.887 6.584 1.00 0.00 C ATOM 67 CG GLU A 6 -5.810 0.579 6.234 1.00 0.00 C ATOM 68 CD GLU A 6 -6.915 1.399 6.860 1.00 0.00 C ATOM 69 OE1 GLU A 6 -6.781 1.769 8.043 1.00 0.00 O ATOM 70 OE2 GLU A 6 -7.927 1.667 6.178 1.00 0.00 O ATOM 0 H GLU A 6 -5.826 -3.303 6.971 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.418 -1.546 5.202 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.778 -1.310 6.057 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.128 -0.980 7.650 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.844 0.958 6.568 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.841 0.696 5.151 1.00 0.00 H new ATOM 77 N LYS A 7 -3.594 -1.648 8.391 1.00 0.00 N ATOM 78 CA LYS A 7 -2.550 -1.397 9.386 1.00 0.00 C ATOM 79 C LYS A 7 -1.158 -1.641 8.804 1.00 0.00 C ATOM 80 O LYS A 7 -0.359 -0.711 8.663 1.00 0.00 O ATOM 81 CB LYS A 7 -2.805 -2.318 10.587 1.00 0.00 C ATOM 82 CG LYS A 7 -1.841 -2.218 11.750 1.00 0.00 C ATOM 83 CD LYS A 7 -1.722 -0.815 12.274 1.00 0.00 C ATOM 84 CE LYS A 7 -0.571 -0.131 11.597 1.00 0.00 C ATOM 85 NZ LYS A 7 0.738 -0.672 12.049 1.00 0.00 N ATOM 0 H LYS A 7 -4.396 -2.155 8.766 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.585 -0.353 9.698 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.809 -2.116 10.961 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.799 -3.348 10.231 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.174 -2.876 12.553 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.859 -2.571 11.436 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.646 -0.266 12.090 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.569 -0.829 13.353 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.661 -0.252 10.517 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.612 0.939 11.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.365 -0.796 11.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.174 -0.009 12.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.592 -1.590 12.514 1.00 0.00 H new ATOM 99 N GLU A 8 -0.879 -2.875 8.434 1.00 0.00 N ATOM 100 CA GLU A 8 0.450 -3.228 7.970 1.00 0.00 C ATOM 101 C GLU A 8 0.685 -2.795 6.532 1.00 0.00 C ATOM 102 O GLU A 8 1.822 -2.717 6.089 1.00 0.00 O ATOM 103 CB GLU A 8 0.689 -4.721 8.139 1.00 0.00 C ATOM 104 CG GLU A 8 0.783 -5.123 9.596 1.00 0.00 C ATOM 105 CD GLU A 8 1.790 -4.276 10.346 1.00 0.00 C ATOM 106 OE1 GLU A 8 2.999 -4.389 10.053 1.00 0.00 O ATOM 107 OE2 GLU A 8 1.375 -3.470 11.211 1.00 0.00 O ATOM 0 H GLU A 8 -1.548 -3.645 8.445 1.00 0.00 H new ATOM 0 HA GLU A 8 1.170 -2.688 8.584 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.121 -5.273 7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.610 -5.000 7.626 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.196 -5.025 10.065 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.066 -6.173 9.666 1.00 0.00 H new ATOM 114 N PHE A 9 -0.384 -2.496 5.811 1.00 0.00 N ATOM 115 CA PHE A 9 -0.259 -1.983 4.450 1.00 0.00 C ATOM 116 C PHE A 9 0.316 -0.571 4.483 1.00 0.00 C ATOM 117 O PHE A 9 1.184 -0.229 3.685 1.00 0.00 O ATOM 118 CB PHE A 9 -1.636 -1.987 3.777 1.00 0.00 C ATOM 119 CG PHE A 9 -1.625 -1.808 2.283 1.00 0.00 C ATOM 120 CD1 PHE A 9 -1.449 -0.557 1.704 1.00 0.00 C ATOM 121 CD2 PHE A 9 -1.818 -2.898 1.454 1.00 0.00 C ATOM 122 CE1 PHE A 9 -1.470 -0.405 0.328 1.00 0.00 C ATOM 123 CE2 PHE A 9 -1.845 -2.751 0.082 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.669 -1.503 -0.484 1.00 0.00 C ATOM 0 H PHE A 9 -1.344 -2.598 6.140 1.00 0.00 H new ATOM 0 HA PHE A 9 0.416 -2.619 3.877 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.132 -2.929 4.009 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.239 -1.192 4.217 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.294 0.306 2.334 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.950 -3.879 1.887 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.331 0.572 -0.110 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.004 -3.612 -0.550 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.687 -1.387 -1.558 1.00 0.00 H new ATOM 134 N ILE A 10 -0.127 0.226 5.446 1.00 0.00 N ATOM 135 CA ILE A 10 0.384 1.581 5.600 1.00 0.00 C ATOM 136 C ILE A 10 1.785 1.540 6.194 1.00 0.00 C ATOM 137 O ILE A 10 2.664 2.320 5.826 1.00 0.00 O ATOM 138 CB ILE A 10 -0.534 2.421 6.506 1.00 0.00 C ATOM 139 CG1 ILE A 10 -1.964 2.411 5.962 1.00 0.00 C ATOM 140 CG2 ILE A 10 -0.019 3.852 6.628 1.00 0.00 C ATOM 141 CD1 ILE A 10 -2.102 3.018 4.579 1.00 0.00 C ATOM 0 H ILE A 10 -0.836 -0.041 6.129 1.00 0.00 H new ATOM 0 HA ILE A 10 0.414 2.046 4.614 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.533 1.977 7.501 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.324 1.383 5.934 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.608 2.955 6.652 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.685 4.425 7.273 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.983 3.843 7.057 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.014 4.312 5.641 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.145 2.973 4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.775 4.057 4.604 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.486 2.460 3.874 1.00 0.00 H new ATOM 153 N THR A 11 1.991 0.593 7.093 1.00 0.00 N ATOM 154 CA THR A 11 3.287 0.400 7.725 1.00 0.00 C ATOM 155 C THR A 11 4.320 -0.080 6.701 1.00 0.00 C ATOM 156 O THR A 11 5.493 0.288 6.756 1.00 0.00 O ATOM 157 CB THR A 11 3.178 -0.610 8.885 1.00 0.00 C ATOM 158 OG1 THR A 11 2.084 -0.244 9.736 1.00 0.00 O ATOM 159 CG2 THR A 11 4.457 -0.655 9.705 1.00 0.00 C ATOM 0 H THR A 11 1.272 -0.060 7.404 1.00 0.00 H new ATOM 0 HA THR A 11 3.616 1.358 8.127 1.00 0.00 H new ATOM 0 HB THR A 11 3.011 -1.599 8.458 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.246 -0.582 9.356 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.345 -1.377 10.514 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.289 -0.952 9.066 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.656 0.332 10.124 1.00 0.00 H new ATOM 167 N MET A 12 3.849 -0.857 5.739 1.00 0.00 N ATOM 168 CA MET A 12 4.687 -1.395 4.688 1.00 0.00 C ATOM 169 C MET A 12 4.979 -0.306 3.682 1.00 0.00 C ATOM 170 O MET A 12 6.058 -0.259 3.095 1.00 0.00 O ATOM 171 CB MET A 12 3.985 -2.585 4.019 1.00 0.00 C ATOM 172 CG MET A 12 4.369 -2.811 2.567 1.00 0.00 C ATOM 173 SD MET A 12 3.594 -4.272 1.851 1.00 0.00 S ATOM 174 CE MET A 12 1.874 -3.774 1.866 1.00 0.00 C ATOM 0 H MET A 12 2.869 -1.132 5.668 1.00 0.00 H new ATOM 0 HA MET A 12 5.629 -1.749 5.108 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.211 -3.488 4.586 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.907 -2.433 4.077 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.089 -1.935 1.982 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.452 -2.909 2.495 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.414 -4.025 0.910 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.351 -4.295 2.668 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.808 -2.698 2.029 1.00 0.00 H new ATOM 184 N LEU A 13 4.019 0.589 3.511 1.00 0.00 N ATOM 185 CA LEU A 13 4.184 1.691 2.591 1.00 0.00 C ATOM 186 C LEU A 13 5.240 2.656 3.114 1.00 0.00 C ATOM 187 O LEU A 13 6.056 3.168 2.351 1.00 0.00 O ATOM 188 CB LEU A 13 2.854 2.420 2.356 1.00 0.00 C ATOM 189 CG LEU A 13 1.881 1.761 1.362 1.00 0.00 C ATOM 190 CD1 LEU A 13 1.680 2.653 0.152 1.00 0.00 C ATOM 191 CD2 LEU A 13 2.376 0.392 0.909 1.00 0.00 C ATOM 0 H LEU A 13 3.123 0.570 3.997 1.00 0.00 H new ATOM 0 HA LEU A 13 4.517 1.290 1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.346 2.522 3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.074 3.427 2.003 1.00 0.00 H new ATOM 0 HG LEU A 13 0.931 1.625 1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.990 2.174 -0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.268 3.611 0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.637 2.816 -0.343 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.661 -0.040 0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.344 0.499 0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.477 -0.263 1.774 1.00 0.00 H new ATOM 203 N LYS A 14 5.247 2.870 4.424 1.00 0.00 N ATOM 204 CA LYS A 14 6.271 3.697 5.047 1.00 0.00 C ATOM 205 C LYS A 14 7.634 3.018 4.976 1.00 0.00 C ATOM 206 O LYS A 14 8.647 3.658 4.700 1.00 0.00 O ATOM 207 CB LYS A 14 5.920 4.006 6.493 1.00 0.00 C ATOM 208 CG LYS A 14 5.006 5.205 6.630 1.00 0.00 C ATOM 209 CD LYS A 14 3.804 4.884 7.479 1.00 0.00 C ATOM 210 CE LYS A 14 4.212 4.468 8.881 1.00 0.00 C ATOM 211 NZ LYS A 14 3.047 4.326 9.789 1.00 0.00 N ATOM 0 H LYS A 14 4.559 2.485 5.071 1.00 0.00 H new ATOM 0 HA LYS A 14 6.317 4.635 4.494 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.440 3.135 6.940 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.837 4.187 7.054 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.556 6.035 7.074 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.680 5.531 5.642 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.151 5.755 7.532 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.230 4.083 7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.751 3.521 8.834 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.901 5.207 9.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.376 4.041 10.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.547 5.235 9.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.401 3.602 9.414 1.00 0.00 H new ATOM 225 N GLU A 15 7.641 1.712 5.208 1.00 0.00 N ATOM 226 CA GLU A 15 8.850 0.922 5.184 1.00 0.00 C ATOM 227 C GLU A 15 9.450 0.833 3.782 1.00 0.00 C ATOM 228 O GLU A 15 10.625 0.508 3.620 1.00 0.00 O ATOM 229 CB GLU A 15 8.534 -0.459 5.726 1.00 0.00 C ATOM 230 CG GLU A 15 8.556 -0.536 7.236 1.00 0.00 C ATOM 231 CD GLU A 15 8.183 -1.905 7.759 1.00 0.00 C ATOM 232 OE1 GLU A 15 8.874 -2.886 7.420 1.00 0.00 O ATOM 233 OE2 GLU A 15 7.182 -2.016 8.500 1.00 0.00 O ATOM 0 H GLU A 15 6.800 1.175 5.419 1.00 0.00 H new ATOM 0 HA GLU A 15 9.600 1.407 5.809 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.550 -0.764 5.369 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.254 -1.172 5.324 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.552 -0.274 7.594 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.866 0.204 7.643 1.00 0.00 H new ATOM 240 N ASN A 16 8.643 1.125 2.773 1.00 0.00 N ATOM 241 CA ASN A 16 9.110 1.114 1.391 1.00 0.00 C ATOM 242 C ASN A 16 9.292 2.533 0.871 1.00 0.00 C ATOM 243 O ASN A 16 9.391 2.750 -0.337 1.00 0.00 O ATOM 244 CB ASN A 16 8.142 0.337 0.496 1.00 0.00 C ATOM 245 CG ASN A 16 8.335 -1.164 0.601 1.00 0.00 C ATOM 246 OD1 ASN A 16 9.118 -1.749 -0.141 1.00 0.00 O ATOM 247 ND2 ASN A 16 7.620 -1.801 1.512 1.00 0.00 N ATOM 0 H ASN A 16 7.660 1.373 2.884 1.00 0.00 H new ATOM 0 HA ASN A 16 10.077 0.612 1.367 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.117 0.589 0.769 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.281 0.647 -0.540 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.709 -2.812 1.615 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.979 -1.282 2.112 1.00 0.00 H new ATOM 254 N GLN A 17 9.343 3.485 1.804 1.00 0.00 N ATOM 255 CA GLN A 17 9.585 4.885 1.494 1.00 0.00 C ATOM 256 C GLN A 17 8.577 5.450 0.492 1.00 0.00 C ATOM 257 O GLN A 17 8.915 6.308 -0.325 1.00 0.00 O ATOM 258 CB GLN A 17 11.000 5.040 0.985 1.00 0.00 C ATOM 259 CG GLN A 17 12.017 4.884 2.089 1.00 0.00 C ATOM 260 CD GLN A 17 11.981 6.005 3.106 1.00 0.00 C ATOM 261 OE1 GLN A 17 11.649 7.150 2.791 1.00 0.00 O ATOM 262 NE2 GLN A 17 12.322 5.674 4.340 1.00 0.00 N ATOM 0 H GLN A 17 9.216 3.300 2.799 1.00 0.00 H new ATOM 0 HA GLN A 17 9.455 5.462 2.410 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.190 4.298 0.209 1.00 0.00 H new ATOM 0 HB3 GLN A 17 11.114 6.021 0.523 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.846 3.936 2.599 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.013 4.834 1.650 1.00 0.00 H new ATOM 0 HE21 GLN A 17 12.590 4.714 4.555 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.317 6.379 5.077 1.00 0.00 H new ATOM 271 N VAL A 18 7.351 4.951 0.541 1.00 0.00 N ATOM 272 CA VAL A 18 6.322 5.387 -0.386 1.00 0.00 C ATOM 273 C VAL A 18 5.777 6.758 -0.003 1.00 0.00 C ATOM 274 O VAL A 18 5.247 6.947 1.094 1.00 0.00 O ATOM 275 CB VAL A 18 5.147 4.386 -0.456 1.00 0.00 C ATOM 276 CG1 VAL A 18 4.104 4.844 -1.467 1.00 0.00 C ATOM 277 CG2 VAL A 18 5.644 2.991 -0.801 1.00 0.00 C ATOM 0 H VAL A 18 7.047 4.246 1.212 1.00 0.00 H new ATOM 0 HA VAL A 18 6.797 5.443 -1.366 1.00 0.00 H new ATOM 0 HB VAL A 18 4.679 4.350 0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.287 4.123 -1.499 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.716 5.820 -1.173 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.561 4.917 -2.454 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.799 2.304 -0.845 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.145 3.012 -1.769 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.345 2.655 -0.037 1.00 0.00 H new ATOM 287 N ASP A 19 5.932 7.710 -0.907 1.00 0.00 N ATOM 288 CA ASP A 19 5.329 9.028 -0.756 1.00 0.00 C ATOM 289 C ASP A 19 4.556 9.382 -2.021 1.00 0.00 C ATOM 290 O ASP A 19 4.157 8.494 -2.776 1.00 0.00 O ATOM 291 CB ASP A 19 6.380 10.101 -0.476 1.00 0.00 C ATOM 292 CG ASP A 19 7.004 10.002 0.901 1.00 0.00 C ATOM 293 OD1 ASP A 19 6.378 10.469 1.877 1.00 0.00 O ATOM 294 OD2 ASP A 19 8.134 9.486 1.013 1.00 0.00 O ATOM 0 H ASP A 19 6.476 7.595 -1.762 1.00 0.00 H new ATOM 0 HA ASP A 19 4.652 8.994 0.098 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.167 10.030 -1.227 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.921 11.083 -0.587 1.00 0.00 H new ATOM 299 N SER A 20 4.365 10.669 -2.271 1.00 0.00 N ATOM 300 CA SER A 20 3.648 11.127 -3.454 1.00 0.00 C ATOM 301 C SER A 20 4.448 10.853 -4.733 1.00 0.00 C ATOM 302 O SER A 20 3.942 11.006 -5.841 1.00 0.00 O ATOM 303 CB SER A 20 3.359 12.619 -3.319 1.00 0.00 C ATOM 304 OG SER A 20 4.493 13.305 -2.814 1.00 0.00 O ATOM 0 H SER A 20 4.699 11.420 -1.667 1.00 0.00 H new ATOM 0 HA SER A 20 2.711 10.576 -3.529 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.081 13.030 -4.290 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.509 12.771 -2.653 1.00 0.00 H new ATOM 0 HG SER A 20 4.289 14.260 -2.736 1.00 0.00 H new ATOM 310 N THR A 21 5.693 10.431 -4.563 1.00 0.00 N ATOM 311 CA THR A 21 6.582 10.139 -5.680 1.00 0.00 C ATOM 312 C THR A 21 6.298 8.764 -6.287 1.00 0.00 C ATOM 313 O THR A 21 7.056 8.270 -7.124 1.00 0.00 O ATOM 314 CB THR A 21 8.038 10.192 -5.204 1.00 0.00 C ATOM 315 OG1 THR A 21 8.156 9.496 -3.953 1.00 0.00 O ATOM 316 CG2 THR A 21 8.507 11.626 -5.035 1.00 0.00 C ATOM 0 H THR A 21 6.116 10.281 -3.647 1.00 0.00 H new ATOM 0 HA THR A 21 6.408 10.891 -6.450 1.00 0.00 H new ATOM 0 HB THR A 21 8.665 9.715 -5.957 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.087 9.527 -3.648 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.543 11.632 -4.697 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.434 12.148 -5.989 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.881 12.129 -4.298 1.00 0.00 H new ATOM 324 N TRP A 22 5.206 8.152 -5.867 1.00 0.00 N ATOM 325 CA TRP A 22 4.868 6.806 -6.294 1.00 0.00 C ATOM 326 C TRP A 22 3.555 6.768 -7.064 1.00 0.00 C ATOM 327 O TRP A 22 2.638 7.547 -6.799 1.00 0.00 O ATOM 328 CB TRP A 22 4.750 5.893 -5.080 1.00 0.00 C ATOM 329 CG TRP A 22 6.053 5.399 -4.533 1.00 0.00 C ATOM 330 CD1 TRP A 22 7.130 6.131 -4.130 1.00 0.00 C ATOM 331 CD2 TRP A 22 6.386 4.037 -4.307 1.00 0.00 C ATOM 332 NE1 TRP A 22 8.126 5.291 -3.684 1.00 0.00 N ATOM 333 CE2 TRP A 22 7.686 3.995 -3.786 1.00 0.00 C ATOM 334 CE3 TRP A 22 5.706 2.844 -4.510 1.00 0.00 C ATOM 335 CZ2 TRP A 22 8.303 2.790 -3.464 1.00 0.00 C ATOM 336 CZ3 TRP A 22 6.313 1.665 -4.190 1.00 0.00 C ATOM 337 CH2 TRP A 22 7.597 1.647 -3.677 1.00 0.00 C ATOM 0 H TRP A 22 4.533 8.570 -5.225 1.00 0.00 H new ATOM 0 HA TRP A 22 5.665 6.464 -6.954 1.00 0.00 H new ATOM 0 HB2 TRP A 22 4.221 6.428 -4.291 1.00 0.00 H new ATOM 0 HB3 TRP A 22 4.136 5.033 -5.349 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.193 7.209 -4.157 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.039 5.583 -3.336 1.00 0.00 H new ATOM 0 HE3 TRP A 22 4.706 2.849 -4.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.304 2.763 -3.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 5.785 0.735 -4.339 1.00 0.00 H new ATOM 0 HH2 TRP A 22 8.053 0.697 -3.438 1.00 0.00 H new ATOM 348 N SER A 23 3.494 5.869 -8.031 1.00 0.00 N ATOM 349 CA SER A 23 2.244 5.481 -8.660 1.00 0.00 C ATOM 350 C SER A 23 1.930 4.053 -8.232 1.00 0.00 C ATOM 351 O SER A 23 2.812 3.353 -7.725 1.00 0.00 O ATOM 352 CB SER A 23 2.361 5.582 -10.179 1.00 0.00 C ATOM 353 OG SER A 23 2.736 6.892 -10.577 1.00 0.00 O ATOM 0 H SER A 23 4.312 5.387 -8.403 1.00 0.00 H new ATOM 0 HA SER A 23 1.438 6.147 -8.351 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.098 4.864 -10.538 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.409 5.318 -10.639 1.00 0.00 H new ATOM 0 HG SER A 23 2.806 6.930 -11.554 1.00 0.00 H new ATOM 359 N PHE A 24 0.696 3.597 -8.434 1.00 0.00 N ATOM 360 CA PHE A 24 0.287 2.308 -7.880 1.00 0.00 C ATOM 361 C PHE A 24 0.726 1.160 -8.789 1.00 0.00 C ATOM 362 O PHE A 24 0.402 -0.015 -8.574 1.00 0.00 O ATOM 363 CB PHE A 24 -1.235 2.355 -7.763 1.00 0.00 C ATOM 364 CG PHE A 24 -1.894 1.135 -7.202 1.00 0.00 C ATOM 365 CD1 PHE A 24 -1.846 0.865 -5.850 1.00 0.00 C ATOM 366 CD2 PHE A 24 -2.587 0.273 -8.034 1.00 0.00 C ATOM 367 CE1 PHE A 24 -2.473 -0.248 -5.338 1.00 0.00 C ATOM 368 CE2 PHE A 24 -3.221 -0.838 -7.526 1.00 0.00 C ATOM 369 CZ PHE A 24 -3.165 -1.099 -6.177 1.00 0.00 C ATOM 0 H PHE A 24 -0.024 4.087 -8.965 1.00 0.00 H new ATOM 0 HA PHE A 24 0.752 2.133 -6.910 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.504 3.207 -7.139 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.649 2.543 -8.754 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.313 1.532 -5.189 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.631 0.474 -9.094 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.424 -0.456 -4.279 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.761 -1.502 -8.185 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.662 -1.969 -5.774 1.00 0.00 H new ATOM 379 N SER A 25 1.638 1.497 -9.664 1.00 0.00 N ATOM 380 CA SER A 25 2.314 0.522 -10.486 1.00 0.00 C ATOM 381 C SER A 25 3.577 0.105 -9.770 1.00 0.00 C ATOM 382 O SER A 25 4.009 -1.040 -9.838 1.00 0.00 O ATOM 383 CB SER A 25 2.631 1.116 -11.858 1.00 0.00 C ATOM 384 OG SER A 25 1.460 1.646 -12.462 1.00 0.00 O ATOM 0 H SER A 25 1.935 2.459 -9.828 1.00 0.00 H new ATOM 0 HA SER A 25 1.678 -0.349 -10.647 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.380 1.902 -11.755 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.061 0.348 -12.501 1.00 0.00 H new ATOM 0 HG SER A 25 1.686 2.023 -13.338 1.00 0.00 H new ATOM 390 N ARG A 26 4.135 1.061 -9.043 1.00 0.00 N ATOM 391 CA ARG A 26 5.352 0.857 -8.288 1.00 0.00 C ATOM 392 C ARG A 26 5.063 -0.045 -7.098 1.00 0.00 C ATOM 393 O ARG A 26 5.888 -0.865 -6.700 1.00 0.00 O ATOM 394 CB ARG A 26 5.876 2.204 -7.814 1.00 0.00 C ATOM 395 CG ARG A 26 7.344 2.228 -7.514 1.00 0.00 C ATOM 396 CD ARG A 26 7.789 3.648 -7.251 1.00 0.00 C ATOM 397 NE ARG A 26 9.235 3.775 -7.321 1.00 0.00 N ATOM 398 CZ ARG A 26 9.900 4.919 -7.151 1.00 0.00 C ATOM 399 NH1 ARG A 26 9.242 6.059 -6.953 1.00 0.00 N ATOM 400 NH2 ARG A 26 11.227 4.928 -7.195 1.00 0.00 N ATOM 0 H ARG A 26 3.751 2.003 -8.963 1.00 0.00 H new ATOM 0 HA ARG A 26 6.106 0.381 -8.916 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.661 2.952 -8.577 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.330 2.497 -6.918 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.558 1.604 -6.646 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.903 1.811 -8.352 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.328 4.315 -7.979 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.442 3.963 -6.267 1.00 0.00 H new ATOM 0 HE ARG A 26 9.778 2.933 -7.513 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.222 6.062 -6.930 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.758 6.930 -6.824 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.738 4.060 -7.359 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.736 5.803 -7.065 1.00 0.00 H new ATOM 414 N ILE A 27 3.871 0.119 -6.537 1.00 0.00 N ATOM 415 CA ILE A 27 3.408 -0.737 -5.460 1.00 0.00 C ATOM 416 C ILE A 27 3.251 -2.165 -5.965 1.00 0.00 C ATOM 417 O ILE A 27 3.833 -3.088 -5.409 1.00 0.00 O ATOM 418 CB ILE A 27 2.061 -0.247 -4.885 1.00 0.00 C ATOM 419 CG1 ILE A 27 2.232 1.140 -4.264 1.00 0.00 C ATOM 420 CG2 ILE A 27 1.516 -1.235 -3.857 1.00 0.00 C ATOM 421 CD1 ILE A 27 0.974 1.677 -3.628 1.00 0.00 C ATOM 0 H ILE A 27 3.207 0.842 -6.814 1.00 0.00 H new ATOM 0 HA ILE A 27 4.152 -0.702 -4.665 1.00 0.00 H new ATOM 0 HB ILE A 27 1.339 -0.181 -5.699 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.020 1.097 -3.512 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.565 1.835 -5.035 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.567 -0.868 -3.467 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.363 -2.205 -4.330 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.229 -1.339 -3.039 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.171 2.664 -3.209 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.189 1.753 -4.381 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.651 1.003 -2.834 1.00 0.00 H new ATOM 433 N ILE A 28 2.486 -2.357 -7.034 1.00 0.00 N ATOM 434 CA ILE A 28 2.305 -3.707 -7.561 1.00 0.00 C ATOM 435 C ILE A 28 3.641 -4.308 -8.033 1.00 0.00 C ATOM 436 O ILE A 28 3.926 -5.477 -7.780 1.00 0.00 O ATOM 437 CB ILE A 28 1.280 -3.726 -8.715 1.00 0.00 C ATOM 438 CG1 ILE A 28 -0.073 -3.206 -8.222 1.00 0.00 C ATOM 439 CG2 ILE A 28 1.129 -5.130 -9.283 1.00 0.00 C ATOM 440 CD1 ILE A 28 -1.143 -3.158 -9.294 1.00 0.00 C ATOM 0 H ILE A 28 1.994 -1.621 -7.541 1.00 0.00 H new ATOM 0 HA ILE A 28 1.920 -4.320 -6.746 1.00 0.00 H new ATOM 0 HB ILE A 28 1.644 -3.075 -9.510 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.419 -3.840 -7.406 1.00 0.00 H new ATOM 0 HG13 ILE A 28 0.062 -2.205 -7.812 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.402 -5.118 -10.095 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.091 -5.474 -9.663 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.786 -5.805 -8.499 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.071 -2.779 -8.865 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.820 -2.500 -10.101 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.308 -4.161 -9.688 1.00 0.00 H new ATOM 452 N SER A 29 4.474 -3.494 -8.674 1.00 0.00 N ATOM 453 CA SER A 29 5.699 -3.994 -9.289 1.00 0.00 C ATOM 454 C SER A 29 6.800 -4.262 -8.260 1.00 0.00 C ATOM 455 O SER A 29 7.514 -5.259 -8.367 1.00 0.00 O ATOM 456 CB SER A 29 6.216 -2.995 -10.328 1.00 0.00 C ATOM 457 OG SER A 29 7.173 -3.588 -11.193 1.00 0.00 O ATOM 0 H SER A 29 4.325 -2.491 -8.781 1.00 0.00 H new ATOM 0 HA SER A 29 5.448 -4.940 -9.768 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.380 -2.615 -10.915 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.664 -2.140 -9.821 1.00 0.00 H new ATOM 0 HG SER A 29 7.481 -2.924 -11.844 1.00 0.00 H new ATOM 463 N GLU A 30 6.932 -3.398 -7.256 1.00 0.00 N ATOM 464 CA GLU A 30 8.043 -3.520 -6.315 1.00 0.00 C ATOM 465 C GLU A 30 7.581 -3.902 -4.914 1.00 0.00 C ATOM 466 O GLU A 30 8.275 -4.621 -4.213 1.00 0.00 O ATOM 467 CB GLU A 30 8.853 -2.217 -6.263 1.00 0.00 C ATOM 468 CG GLU A 30 9.529 -1.874 -7.561 1.00 0.00 C ATOM 469 CD GLU A 30 10.337 -0.592 -7.504 1.00 0.00 C ATOM 470 OE1 GLU A 30 11.485 -0.623 -7.013 1.00 0.00 O ATOM 471 OE2 GLU A 30 9.830 0.454 -7.963 1.00 0.00 O ATOM 0 H GLU A 30 6.297 -2.620 -7.075 1.00 0.00 H new ATOM 0 HA GLU A 30 8.678 -4.327 -6.681 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.190 -1.399 -5.981 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.608 -2.300 -5.481 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.186 -2.695 -7.847 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.774 -1.783 -8.342 1.00 0.00 H new ATOM 478 N LEU A 31 6.408 -3.448 -4.508 1.00 0.00 N ATOM 479 CA LEU A 31 5.928 -3.722 -3.151 1.00 0.00 C ATOM 480 C LEU A 31 5.387 -5.132 -3.045 1.00 0.00 C ATOM 481 O LEU A 31 5.476 -5.760 -1.993 1.00 0.00 O ATOM 482 CB LEU A 31 4.874 -2.700 -2.724 1.00 0.00 C ATOM 483 CG LEU A 31 5.424 -1.506 -1.953 1.00 0.00 C ATOM 484 CD1 LEU A 31 6.775 -1.107 -2.500 1.00 0.00 C ATOM 485 CD2 LEU A 31 4.456 -0.335 -1.992 1.00 0.00 C ATOM 0 H LEU A 31 5.773 -2.895 -5.084 1.00 0.00 H new ATOM 0 HA LEU A 31 6.775 -3.633 -2.471 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.359 -2.336 -3.613 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.129 -3.202 -2.107 1.00 0.00 H new ATOM 0 HG LEU A 31 5.545 -1.799 -0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.156 -0.253 -1.940 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.468 -1.943 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.677 -0.837 -3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.875 0.502 -1.434 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.290 -0.035 -3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.508 -0.632 -1.544 1.00 0.00 H new ATOM 497 N GLY A 32 4.854 -5.632 -4.153 1.00 0.00 N ATOM 498 CA GLY A 32 4.392 -7.002 -4.198 1.00 0.00 C ATOM 499 C GLY A 32 5.535 -7.995 -4.026 1.00 0.00 C ATOM 500 O GLY A 32 5.319 -9.161 -3.711 1.00 0.00 O ATOM 0 H GLY A 32 4.734 -5.111 -5.021 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.652 -7.161 -3.414 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.892 -7.185 -5.149 1.00 0.00 H new ATOM 504 N THR A 33 6.763 -7.532 -4.246 1.00 0.00 N ATOM 505 CA THR A 33 7.933 -8.388 -4.117 1.00 0.00 C ATOM 506 C THR A 33 8.809 -7.985 -2.932 1.00 0.00 C ATOM 507 O THR A 33 9.509 -8.822 -2.356 1.00 0.00 O ATOM 508 CB THR A 33 8.768 -8.379 -5.404 1.00 0.00 C ATOM 509 OG1 THR A 33 9.038 -7.033 -5.815 1.00 0.00 O ATOM 510 CG2 THR A 33 8.050 -9.122 -6.522 1.00 0.00 C ATOM 0 H THR A 33 6.971 -6.570 -4.514 1.00 0.00 H new ATOM 0 HA THR A 33 7.564 -9.398 -3.938 1.00 0.00 H new ATOM 0 HB THR A 33 9.710 -8.886 -5.196 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.831 -6.419 -5.080 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.662 -9.102 -7.424 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.881 -10.156 -6.222 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.093 -8.641 -6.722 1.00 0.00 H new ATOM 518 N ARG A 34 8.775 -6.707 -2.559 1.00 0.00 N ATOM 519 CA ARG A 34 9.600 -6.216 -1.459 1.00 0.00 C ATOM 520 C ARG A 34 9.058 -6.651 -0.103 1.00 0.00 C ATOM 521 O ARG A 34 9.828 -6.839 0.840 1.00 0.00 O ATOM 522 CB ARG A 34 9.758 -4.688 -1.497 1.00 0.00 C ATOM 523 CG ARG A 34 10.785 -4.211 -2.505 1.00 0.00 C ATOM 524 CD ARG A 34 11.212 -2.768 -2.251 1.00 0.00 C ATOM 525 NE ARG A 34 10.478 -1.784 -3.058 1.00 0.00 N ATOM 526 CZ ARG A 34 11.052 -0.721 -3.619 1.00 0.00 C ATOM 527 NH1 ARG A 34 12.357 -0.517 -3.482 1.00 0.00 N ATOM 528 NH2 ARG A 34 10.319 0.140 -4.315 1.00 0.00 N ATOM 0 H ARG A 34 8.189 -5.998 -2.999 1.00 0.00 H new ATOM 0 HA ARG A 34 10.584 -6.664 -1.594 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.794 -4.237 -1.731 1.00 0.00 H new ATOM 0 HB3 ARG A 34 10.043 -4.335 -0.506 1.00 0.00 H new ATOM 0 HG2 ARG A 34 11.660 -4.860 -2.465 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.372 -4.295 -3.510 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.070 -2.537 -1.195 1.00 0.00 H new ATOM 0 HD3 ARG A 34 12.278 -2.672 -2.458 1.00 0.00 H new ATOM 0 HE ARG A 34 9.477 -1.922 -3.196 1.00 0.00 H new ATOM 0 HH11 ARG A 34 12.923 -1.175 -2.946 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.794 0.298 -3.913 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.316 -0.012 -4.420 1.00 0.00 H new ATOM 0 HH22 ARG A 34 10.759 0.954 -4.744 1.00 0.00 H new ATOM 542 N ASP A 35 7.744 -6.815 0.011 1.00 0.00 N ATOM 543 CA ASP A 35 7.163 -7.226 1.286 1.00 0.00 C ATOM 544 C ASP A 35 5.868 -8.007 1.076 1.00 0.00 C ATOM 545 O ASP A 35 4.967 -7.562 0.365 1.00 0.00 O ATOM 546 CB ASP A 35 6.905 -6.004 2.165 1.00 0.00 C ATOM 547 CG ASP A 35 6.743 -6.362 3.629 1.00 0.00 C ATOM 548 OD1 ASP A 35 5.702 -6.933 4.000 1.00 0.00 O ATOM 549 OD2 ASP A 35 7.662 -6.061 4.422 1.00 0.00 O ATOM 0 H ASP A 35 7.074 -6.674 -0.745 1.00 0.00 H new ATOM 0 HA ASP A 35 7.875 -7.882 1.787 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.731 -5.302 2.056 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.006 -5.495 1.818 1.00 0.00 H new ATOM 554 N PRO A 36 5.768 -9.190 1.705 1.00 0.00 N ATOM 555 CA PRO A 36 4.606 -10.080 1.577 1.00 0.00 C ATOM 556 C PRO A 36 3.338 -9.544 2.252 1.00 0.00 C ATOM 557 O PRO A 36 2.274 -10.153 2.139 1.00 0.00 O ATOM 558 CB PRO A 36 5.057 -11.376 2.264 1.00 0.00 C ATOM 559 CG PRO A 36 6.532 -11.248 2.433 1.00 0.00 C ATOM 560 CD PRO A 36 6.802 -9.781 2.562 1.00 0.00 C ATOM 0 HA PRO A 36 4.329 -10.199 0.529 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.562 -11.502 3.227 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.806 -12.248 1.660 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.873 -11.787 3.317 1.00 0.00 H new ATOM 0 HG3 PRO A 36 7.062 -11.669 1.579 1.00 0.00 H new ATOM 0 HD2 PRO A 36 6.716 -9.442 3.594 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.805 -9.522 2.224 1.00 0.00 H new ATOM 568 N ARG A 37 3.443 -8.418 2.958 1.00 0.00 N ATOM 569 CA ARG A 37 2.274 -7.793 3.566 1.00 0.00 C ATOM 570 C ARG A 37 1.238 -7.396 2.523 1.00 0.00 C ATOM 571 O ARG A 37 0.055 -7.265 2.835 1.00 0.00 O ATOM 572 CB ARG A 37 2.679 -6.591 4.396 1.00 0.00 C ATOM 573 CG ARG A 37 3.039 -6.981 5.804 1.00 0.00 C ATOM 574 CD ARG A 37 3.565 -5.802 6.578 1.00 0.00 C ATOM 575 NE ARG A 37 4.929 -5.480 6.188 1.00 0.00 N ATOM 576 CZ ARG A 37 5.711 -4.609 6.821 1.00 0.00 C ATOM 577 NH1 ARG A 37 5.271 -3.929 7.873 1.00 0.00 N ATOM 578 NH2 ARG A 37 6.950 -4.427 6.397 1.00 0.00 N ATOM 0 H ARG A 37 4.321 -7.925 3.121 1.00 0.00 H new ATOM 0 HA ARG A 37 1.814 -8.533 4.222 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.529 -6.095 3.927 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.861 -5.871 4.416 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.162 -7.387 6.307 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.790 -7.771 5.785 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.923 -4.938 6.409 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.532 -6.021 7.645 1.00 0.00 H new ATOM 0 HE ARG A 37 5.313 -5.956 5.372 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.318 -4.070 8.209 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.886 -3.266 8.345 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.296 -4.951 5.593 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.560 -3.762 6.873 1.00 0.00 H new ATOM 592 N TYR A 38 1.676 -7.229 1.279 1.00 0.00 N ATOM 593 CA TYR A 38 0.763 -6.921 0.192 1.00 0.00 C ATOM 594 C TYR A 38 -0.137 -8.124 -0.092 1.00 0.00 C ATOM 595 O TYR A 38 -1.219 -7.984 -0.671 1.00 0.00 O ATOM 596 CB TYR A 38 1.555 -6.529 -1.062 1.00 0.00 C ATOM 597 CG TYR A 38 0.694 -6.034 -2.203 1.00 0.00 C ATOM 598 CD1 TYR A 38 0.212 -4.731 -2.215 1.00 0.00 C ATOM 599 CD2 TYR A 38 0.360 -6.866 -3.262 1.00 0.00 C ATOM 600 CE1 TYR A 38 -0.577 -4.273 -3.251 1.00 0.00 C ATOM 601 CE2 TYR A 38 -0.426 -6.413 -4.304 1.00 0.00 C ATOM 602 CZ TYR A 38 -0.893 -5.117 -4.292 1.00 0.00 C ATOM 603 OH TYR A 38 -1.688 -4.667 -5.319 1.00 0.00 O ATOM 0 H TYR A 38 2.655 -7.302 1.003 1.00 0.00 H new ATOM 0 HA TYR A 38 0.133 -6.079 0.481 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.272 -5.752 -0.798 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.129 -7.391 -1.401 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.459 -4.066 -1.401 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.720 -7.884 -3.272 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -0.945 -3.258 -3.245 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.673 -7.071 -5.124 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.570 -5.089 -5.259 1.00 0.00 H new ATOM 613 N TRP A 39 0.317 -9.299 0.341 1.00 0.00 N ATOM 614 CA TRP A 39 -0.387 -10.546 0.079 1.00 0.00 C ATOM 615 C TRP A 39 -1.099 -11.055 1.326 1.00 0.00 C ATOM 616 O TRP A 39 -1.975 -11.917 1.237 1.00 0.00 O ATOM 617 CB TRP A 39 0.596 -11.599 -0.429 1.00 0.00 C ATOM 618 CG TRP A 39 1.432 -11.100 -1.561 1.00 0.00 C ATOM 619 CD1 TRP A 39 2.781 -10.898 -1.554 1.00 0.00 C ATOM 620 CD2 TRP A 39 0.970 -10.704 -2.855 1.00 0.00 C ATOM 621 NE1 TRP A 39 3.184 -10.412 -2.771 1.00 0.00 N ATOM 622 CE2 TRP A 39 2.092 -10.284 -3.585 1.00 0.00 C ATOM 623 CE3 TRP A 39 -0.287 -10.672 -3.467 1.00 0.00 C ATOM 624 CZ2 TRP A 39 2.000 -9.832 -4.898 1.00 0.00 C ATOM 625 CZ3 TRP A 39 -0.379 -10.222 -4.770 1.00 0.00 C ATOM 626 CH2 TRP A 39 0.758 -9.808 -5.473 1.00 0.00 C ATOM 0 H TRP A 39 1.177 -9.410 0.879 1.00 0.00 H new ATOM 0 HA TRP A 39 -1.142 -10.355 -0.683 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.246 -11.910 0.389 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.044 -12.482 -0.751 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.434 -11.092 -0.716 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.144 -10.183 -3.028 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -1.168 -10.993 -2.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.876 -9.512 -5.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -1.344 -10.189 -5.254 1.00 0.00 H new ATOM 0 HH2 TRP A 39 0.653 -9.462 -6.491 1.00 0.00 H new ATOM 637 N MET A 40 -0.695 -10.546 2.491 1.00 0.00 N ATOM 638 CA MET A 40 -1.364 -10.887 3.747 1.00 0.00 C ATOM 639 C MET A 40 -2.839 -10.525 3.662 1.00 0.00 C ATOM 640 O MET A 40 -3.703 -11.239 4.169 1.00 0.00 O ATOM 641 CB MET A 40 -0.709 -10.171 4.931 1.00 0.00 C ATOM 642 CG MET A 40 0.667 -10.711 5.286 1.00 0.00 C ATOM 643 SD MET A 40 0.627 -12.451 5.764 1.00 0.00 S ATOM 644 CE MET A 40 -0.482 -12.393 7.170 1.00 0.00 C ATOM 0 H MET A 40 0.088 -9.900 2.591 1.00 0.00 H new ATOM 0 HA MET A 40 -1.267 -11.961 3.908 1.00 0.00 H new ATOM 0 HB2 MET A 40 -0.624 -9.109 4.700 1.00 0.00 H new ATOM 0 HB3 MET A 40 -1.359 -10.257 5.802 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.333 -10.588 4.432 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.084 -10.123 6.103 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.377 -13.307 7.754 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.234 -11.534 7.793 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.510 -12.302 6.819 1.00 0.00 H new ATOM 654 N VAL A 41 -3.113 -9.409 3.011 1.00 0.00 N ATOM 655 CA VAL A 41 -4.469 -9.039 2.657 1.00 0.00 C ATOM 656 C VAL A 41 -4.737 -9.466 1.224 1.00 0.00 C ATOM 657 O VAL A 41 -3.846 -9.375 0.377 1.00 0.00 O ATOM 658 CB VAL A 41 -4.703 -7.515 2.791 1.00 0.00 C ATOM 659 CG1 VAL A 41 -3.691 -6.724 1.971 1.00 0.00 C ATOM 660 CG2 VAL A 41 -6.126 -7.153 2.389 1.00 0.00 C ATOM 0 H VAL A 41 -2.405 -8.737 2.715 1.00 0.00 H new ATOM 0 HA VAL A 41 -5.150 -9.542 3.344 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.562 -7.247 3.838 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.883 -5.657 2.087 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.683 -6.951 2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.782 -6.997 0.920 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.270 -6.077 2.490 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.297 -7.446 1.353 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.831 -7.676 3.035 1.00 0.00 H new ATOM 670 N ASP A 42 -5.941 -9.954 0.953 1.00 0.00 N ATOM 671 CA ASP A 42 -6.321 -10.287 -0.388 1.00 0.00 C ATOM 672 C ASP A 42 -6.242 -9.064 -1.256 1.00 0.00 C ATOM 673 O ASP A 42 -6.533 -7.945 -0.825 1.00 0.00 O ATOM 674 CB ASP A 42 -7.723 -10.858 -0.428 1.00 0.00 C ATOM 675 CG ASP A 42 -8.764 -9.956 0.207 1.00 0.00 C ATOM 676 OD1 ASP A 42 -8.861 -9.926 1.454 1.00 0.00 O ATOM 677 OD2 ASP A 42 -9.501 -9.281 -0.539 1.00 0.00 O ATOM 0 H ASP A 42 -6.662 -10.123 1.654 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.633 -11.045 -0.763 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -8.001 -11.045 -1.465 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -7.729 -11.821 0.082 1.00 0.00 H new ATOM 682 N ASP A 43 -5.834 -9.278 -2.473 1.00 0.00 N ATOM 683 CA ASP A 43 -5.548 -8.167 -3.351 1.00 0.00 C ATOM 684 C ASP A 43 -6.815 -7.625 -3.973 1.00 0.00 C ATOM 685 O ASP A 43 -7.332 -8.168 -4.950 1.00 0.00 O ATOM 686 CB ASP A 43 -4.546 -8.543 -4.440 1.00 0.00 C ATOM 687 CG ASP A 43 -4.024 -7.312 -5.155 1.00 0.00 C ATOM 688 OD1 ASP A 43 -3.812 -6.281 -4.476 1.00 0.00 O ATOM 689 OD2 ASP A 43 -3.809 -7.374 -6.382 1.00 0.00 O ATOM 0 H ASP A 43 -5.691 -10.201 -2.883 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.097 -7.387 -2.737 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.713 -9.090 -3.998 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.020 -9.211 -5.159 1.00 0.00 H new ATOM 694 N ASP A 44 -7.326 -6.570 -3.366 1.00 0.00 N ATOM 695 CA ASP A 44 -8.419 -5.813 -3.935 1.00 0.00 C ATOM 696 C ASP A 44 -7.847 -4.553 -4.549 1.00 0.00 C ATOM 697 O ASP A 44 -7.577 -3.584 -3.844 1.00 0.00 O ATOM 698 CB ASP A 44 -9.444 -5.456 -2.854 1.00 0.00 C ATOM 699 CG ASP A 44 -10.745 -4.937 -3.429 1.00 0.00 C ATOM 700 OD1 ASP A 44 -10.823 -3.742 -3.772 1.00 0.00 O ATOM 701 OD2 ASP A 44 -11.708 -5.727 -3.524 1.00 0.00 O ATOM 0 H ASP A 44 -6.995 -6.217 -2.468 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.928 -6.407 -4.695 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -9.647 -6.338 -2.246 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -9.019 -4.703 -2.191 1.00 0.00 H new ATOM 706 N PRO A 45 -7.629 -4.557 -5.868 1.00 0.00 N ATOM 707 CA PRO A 45 -6.960 -3.463 -6.557 1.00 0.00 C ATOM 708 C PRO A 45 -7.710 -2.145 -6.433 1.00 0.00 C ATOM 709 O PRO A 45 -7.097 -1.081 -6.417 1.00 0.00 O ATOM 710 CB PRO A 45 -6.908 -3.921 -8.012 1.00 0.00 C ATOM 711 CG PRO A 45 -7.119 -5.388 -7.968 1.00 0.00 C ATOM 712 CD PRO A 45 -8.015 -5.627 -6.799 1.00 0.00 C ATOM 0 HA PRO A 45 -5.977 -3.265 -6.130 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -7.679 -3.430 -8.607 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.949 -3.675 -8.468 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.574 -5.747 -8.891 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -6.173 -5.917 -7.852 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -9.067 -5.562 -7.076 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.860 -6.615 -6.366 1.00 0.00 H new ATOM 720 N LEU A 46 -9.031 -2.212 -6.328 1.00 0.00 N ATOM 721 CA LEU A 46 -9.824 -1.003 -6.200 1.00 0.00 C ATOM 722 C LEU A 46 -9.634 -0.406 -4.806 1.00 0.00 C ATOM 723 O LEU A 46 -9.468 0.800 -4.664 1.00 0.00 O ATOM 724 CB LEU A 46 -11.298 -1.313 -6.469 1.00 0.00 C ATOM 725 CG LEU A 46 -12.134 -0.164 -7.056 1.00 0.00 C ATOM 726 CD1 LEU A 46 -12.360 0.937 -6.033 1.00 0.00 C ATOM 727 CD2 LEU A 46 -11.466 0.395 -8.304 1.00 0.00 C ATOM 0 H LEU A 46 -9.567 -3.080 -6.329 1.00 0.00 H new ATOM 0 HA LEU A 46 -9.492 -0.271 -6.936 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.351 -2.160 -7.153 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.759 -1.629 -5.533 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.109 -0.567 -7.331 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -12.954 1.733 -6.481 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.889 0.530 -5.171 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.399 1.338 -5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -12.070 1.208 -8.707 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -10.475 0.772 -8.049 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -11.373 -0.393 -9.051 1.00 0.00 H new ATOM 739 N TRP A 47 -9.579 -1.263 -3.789 1.00 0.00 N ATOM 740 CA TRP A 47 -9.331 -0.805 -2.426 1.00 0.00 C ATOM 741 C TRP A 47 -7.876 -0.409 -2.253 1.00 0.00 C ATOM 742 O TRP A 47 -7.580 0.564 -1.574 1.00 0.00 O ATOM 743 CB TRP A 47 -9.714 -1.867 -1.396 1.00 0.00 C ATOM 744 CG TRP A 47 -9.364 -1.478 0.013 1.00 0.00 C ATOM 745 CD1 TRP A 47 -9.891 -0.454 0.744 1.00 0.00 C ATOM 746 CD2 TRP A 47 -8.399 -2.111 0.853 1.00 0.00 C ATOM 747 NE1 TRP A 47 -9.309 -0.414 1.989 1.00 0.00 N ATOM 748 CE2 TRP A 47 -8.391 -1.427 2.083 1.00 0.00 C ATOM 749 CE3 TRP A 47 -7.545 -3.192 0.678 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -7.557 -1.797 3.137 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -6.716 -3.564 1.721 1.00 0.00 C ATOM 752 CH2 TRP A 47 -6.729 -2.870 2.938 1.00 0.00 C ATOM 0 H TRP A 47 -9.702 -2.271 -3.882 1.00 0.00 H new ATOM 0 HA TRP A 47 -9.960 0.069 -2.255 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -10.786 -2.055 -1.459 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -9.211 -2.802 -1.644 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -10.654 0.226 0.396 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -9.525 0.260 2.723 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -7.528 -3.733 -0.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.563 -1.259 4.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -6.048 -4.403 1.595 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.073 -3.187 3.735 1.00 0.00 H new ATOM 763 N LYS A 48 -6.968 -1.153 -2.873 1.00 0.00 N ATOM 764 CA LYS A 48 -5.554 -0.808 -2.808 1.00 0.00 C ATOM 765 C LYS A 48 -5.309 0.543 -3.468 1.00 0.00 C ATOM 766 O LYS A 48 -4.452 1.308 -3.029 1.00 0.00 O ATOM 767 CB LYS A 48 -4.682 -1.878 -3.473 1.00 0.00 C ATOM 768 CG LYS A 48 -4.047 -2.862 -2.512 1.00 0.00 C ATOM 769 CD LYS A 48 -5.089 -3.670 -1.779 1.00 0.00 C ATOM 770 CE LYS A 48 -4.458 -4.812 -0.992 1.00 0.00 C ATOM 771 NZ LYS A 48 -3.616 -5.693 -1.857 1.00 0.00 N ATOM 0 H LYS A 48 -7.181 -1.988 -3.419 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.276 -0.752 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.291 -2.431 -4.189 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.893 -1.384 -4.040 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.385 -3.532 -3.060 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.430 -2.323 -1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.643 -3.021 -1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.808 -4.072 -2.493 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.846 -4.403 -0.188 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.243 -5.407 -0.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.680 -6.675 -1.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.955 -5.642 -2.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.626 -5.377 -1.816 1.00 0.00 H new ATOM 785 N LYS A 49 -6.081 0.852 -4.507 1.00 0.00 N ATOM 786 CA LYS A 49 -5.983 2.149 -5.148 1.00 0.00 C ATOM 787 C LYS A 49 -6.614 3.220 -4.267 1.00 0.00 C ATOM 788 O LYS A 49 -6.073 4.313 -4.116 1.00 0.00 O ATOM 789 CB LYS A 49 -6.682 2.140 -6.508 1.00 0.00 C ATOM 790 CG LYS A 49 -5.895 1.472 -7.613 1.00 0.00 C ATOM 791 CD LYS A 49 -6.673 1.514 -8.915 1.00 0.00 C ATOM 792 CE LYS A 49 -6.524 0.219 -9.685 1.00 0.00 C ATOM 793 NZ LYS A 49 -5.120 -0.014 -10.117 1.00 0.00 N ATOM 0 H LYS A 49 -6.774 0.225 -4.916 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.926 2.371 -5.295 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.642 1.634 -6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.894 3.168 -6.800 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.935 1.973 -7.739 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.682 0.438 -7.342 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.727 1.696 -8.706 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.321 2.345 -9.525 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.855 -0.613 -9.063 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.174 0.241 -10.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.071 -0.885 -10.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.795 0.791 -10.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.511 -0.111 -9.280 1.00 0.00 H new ATOM 807 N GLU A 50 -7.745 2.873 -3.659 1.00 0.00 N ATOM 808 CA GLU A 50 -8.465 3.788 -2.784 1.00 0.00 C ATOM 809 C GLU A 50 -7.628 4.154 -1.568 1.00 0.00 C ATOM 810 O GLU A 50 -7.534 5.324 -1.192 1.00 0.00 O ATOM 811 CB GLU A 50 -9.786 3.166 -2.331 1.00 0.00 C ATOM 812 CG GLU A 50 -10.873 3.166 -3.393 1.00 0.00 C ATOM 813 CD GLU A 50 -12.200 2.672 -2.858 1.00 0.00 C ATOM 814 OE1 GLU A 50 -12.320 1.467 -2.565 1.00 0.00 O ATOM 815 OE2 GLU A 50 -13.129 3.494 -2.712 1.00 0.00 O ATOM 0 H GLU A 50 -8.184 1.958 -3.759 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.671 4.696 -3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.602 2.139 -2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.148 3.707 -1.457 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.995 4.176 -3.785 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.563 2.536 -4.227 1.00 0.00 H new ATOM 822 N MET A 51 -7.000 3.154 -0.970 1.00 0.00 N ATOM 823 CA MET A 51 -6.232 3.365 0.238 1.00 0.00 C ATOM 824 C MET A 51 -4.895 4.016 -0.095 1.00 0.00 C ATOM 825 O MET A 51 -4.276 4.650 0.757 1.00 0.00 O ATOM 826 CB MET A 51 -6.030 2.050 1.001 1.00 0.00 C ATOM 827 CG MET A 51 -5.216 1.001 0.260 1.00 0.00 C ATOM 828 SD MET A 51 -4.960 -0.485 1.243 1.00 0.00 S ATOM 829 CE MET A 51 -4.480 0.234 2.814 1.00 0.00 C ATOM 0 H MET A 51 -7.009 2.190 -1.304 1.00 0.00 H new ATOM 0 HA MET A 51 -6.791 4.038 0.888 1.00 0.00 H new ATOM 0 HB2 MET A 51 -5.538 2.268 1.949 1.00 0.00 H new ATOM 0 HB3 MET A 51 -7.008 1.630 1.238 1.00 0.00 H new ATOM 0 HG2 MET A 51 -5.725 0.737 -0.667 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.249 1.422 -0.016 1.00 0.00 H new ATOM 0 HE1 MET A 51 -4.034 -0.535 3.445 1.00 0.00 H new ATOM 0 HE2 MET A 51 -3.755 1.029 2.644 1.00 0.00 H new ATOM 0 HE3 MET A 51 -5.359 0.645 3.310 1.00 0.00 H new ATOM 839 N PHE A 52 -4.463 3.874 -1.345 1.00 0.00 N ATOM 840 CA PHE A 52 -3.239 4.520 -1.798 1.00 0.00 C ATOM 841 C PHE A 52 -3.485 6.004 -2.034 1.00 0.00 C ATOM 842 O PHE A 52 -2.641 6.841 -1.713 1.00 0.00 O ATOM 843 CB PHE A 52 -2.723 3.861 -3.077 1.00 0.00 C ATOM 844 CG PHE A 52 -1.435 4.452 -3.586 1.00 0.00 C ATOM 845 CD1 PHE A 52 -0.362 4.656 -2.730 1.00 0.00 C ATOM 846 CD2 PHE A 52 -1.301 4.814 -4.918 1.00 0.00 C ATOM 847 CE1 PHE A 52 0.821 5.199 -3.195 1.00 0.00 C ATOM 848 CE2 PHE A 52 -0.121 5.358 -5.386 1.00 0.00 C ATOM 849 CZ PHE A 52 0.940 5.553 -4.523 1.00 0.00 C ATOM 0 H PHE A 52 -4.940 3.321 -2.057 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.482 4.406 -1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.576 2.797 -2.893 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.484 3.948 -3.853 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.452 4.387 -1.688 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.128 4.669 -5.597 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.651 5.346 -2.520 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.028 5.631 -6.427 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.862 5.982 -4.888 1.00 0.00 H new ATOM 859 N GLU A 53 -4.660 6.332 -2.563 1.00 0.00 N ATOM 860 CA GLU A 53 -5.040 7.727 -2.739 1.00 0.00 C ATOM 861 C GLU A 53 -5.236 8.372 -1.382 1.00 0.00 C ATOM 862 O GLU A 53 -4.968 9.555 -1.200 1.00 0.00 O ATOM 863 CB GLU A 53 -6.314 7.864 -3.574 1.00 0.00 C ATOM 864 CG GLU A 53 -6.175 7.371 -4.989 1.00 0.00 C ATOM 865 CD GLU A 53 -7.323 7.812 -5.865 1.00 0.00 C ATOM 866 OE1 GLU A 53 -8.433 7.261 -5.728 1.00 0.00 O ATOM 867 OE2 GLU A 53 -7.125 8.725 -6.693 1.00 0.00 O ATOM 0 H GLU A 53 -5.359 5.657 -2.874 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.238 8.233 -3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.117 7.313 -3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.613 8.912 -3.593 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.239 7.738 -5.409 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.119 6.282 -4.988 1.00 0.00 H new ATOM 874 N LYS A 54 -5.666 7.574 -0.415 1.00 0.00 N ATOM 875 CA LYS A 54 -5.796 8.050 0.946 1.00 0.00 C ATOM 876 C LYS A 54 -4.429 8.245 1.570 1.00 0.00 C ATOM 877 O LYS A 54 -4.203 9.204 2.295 1.00 0.00 O ATOM 878 CB LYS A 54 -6.619 7.097 1.777 1.00 0.00 C ATOM 879 CG LYS A 54 -6.404 7.255 3.255 1.00 0.00 C ATOM 880 CD LYS A 54 -7.583 6.692 3.973 1.00 0.00 C ATOM 881 CE LYS A 54 -7.720 7.297 5.348 1.00 0.00 C ATOM 882 NZ LYS A 54 -8.939 6.825 6.047 1.00 0.00 N ATOM 0 H LYS A 54 -5.929 6.598 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.311 9.010 0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.675 7.250 1.553 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.377 6.074 1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.494 6.740 3.562 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -6.275 8.307 3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.489 6.882 3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -7.479 5.610 4.057 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.842 7.046 5.943 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -7.749 8.383 5.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -8.993 7.266 6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -9.780 7.086 5.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -8.901 5.791 6.151 1.00 0.00 H new ATOM 896 N TYR A 55 -3.509 7.355 1.254 1.00 0.00 N ATOM 897 CA TYR A 55 -2.159 7.434 1.784 1.00 0.00 C ATOM 898 C TYR A 55 -1.428 8.663 1.243 1.00 0.00 C ATOM 899 O TYR A 55 -0.479 9.153 1.852 1.00 0.00 O ATOM 900 CB TYR A 55 -1.395 6.157 1.432 1.00 0.00 C ATOM 901 CG TYR A 55 0.020 6.110 1.959 1.00 0.00 C ATOM 902 CD1 TYR A 55 0.277 5.998 3.320 1.00 0.00 C ATOM 903 CD2 TYR A 55 1.099 6.173 1.091 1.00 0.00 C ATOM 904 CE1 TYR A 55 1.573 5.953 3.798 1.00 0.00 C ATOM 905 CE2 TYR A 55 2.395 6.127 1.560 1.00 0.00 C ATOM 906 CZ TYR A 55 2.628 6.020 2.915 1.00 0.00 C ATOM 907 OH TYR A 55 3.922 5.971 3.382 1.00 0.00 O ATOM 0 H TYR A 55 -3.671 6.565 0.630 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.214 7.532 2.868 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.944 5.300 1.823 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -1.369 6.051 0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -0.548 5.945 4.015 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.922 6.260 0.029 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.758 5.866 4.859 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.224 6.175 0.869 1.00 0.00 H new ATOM 0 HH TYR A 55 4.534 6.287 2.685 1.00 0.00 H new ATOM 917 N LEU A 56 -1.865 9.153 0.096 1.00 0.00 N ATOM 918 CA LEU A 56 -1.241 10.316 -0.502 1.00 0.00 C ATOM 919 C LEU A 56 -2.014 11.599 -0.209 1.00 0.00 C ATOM 920 O LEU A 56 -1.420 12.664 -0.054 1.00 0.00 O ATOM 921 CB LEU A 56 -1.123 10.113 -2.009 1.00 0.00 C ATOM 922 CG LEU A 56 -0.305 8.897 -2.443 1.00 0.00 C ATOM 923 CD1 LEU A 56 -0.174 8.862 -3.955 1.00 0.00 C ATOM 924 CD2 LEU A 56 1.067 8.902 -1.784 1.00 0.00 C ATOM 0 H LEU A 56 -2.644 8.765 -0.436 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.251 10.426 -0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.126 10.023 -2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.675 11.006 -2.445 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.829 7.998 -2.120 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.411 7.991 -4.249 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.165 8.803 -4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.326 9.768 -4.298 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.630 8.027 -2.109 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.605 9.806 -2.070 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.950 8.877 -0.701 1.00 0.00 H new ATOM 936 N SER A 57 -3.331 11.499 -0.118 1.00 0.00 N ATOM 937 CA SER A 57 -4.170 12.672 0.098 1.00 0.00 C ATOM 938 C SER A 57 -4.367 12.945 1.590 1.00 0.00 C ATOM 939 O SER A 57 -4.656 14.068 1.996 1.00 0.00 O ATOM 940 CB SER A 57 -5.516 12.471 -0.597 1.00 0.00 C ATOM 941 OG SER A 57 -6.376 13.584 -0.419 1.00 0.00 O ATOM 0 H SER A 57 -3.843 10.620 -0.190 1.00 0.00 H new ATOM 0 HA SER A 57 -3.671 13.542 -0.330 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.353 12.305 -1.662 1.00 0.00 H new ATOM 0 HB3 SER A 57 -5.997 11.575 -0.205 1.00 0.00 H new ATOM 0 HG SER A 57 -7.225 13.418 -0.879 1.00 0.00 H new ATOM 947 N ASN A 58 -4.206 11.910 2.399 1.00 0.00 N ATOM 948 CA ASN A 58 -4.388 12.022 3.845 1.00 0.00 C ATOM 949 C ASN A 58 -3.160 11.509 4.582 1.00 0.00 C ATOM 950 O ASN A 58 -2.593 12.211 5.422 1.00 0.00 O ATOM 951 CB ASN A 58 -5.620 11.229 4.293 1.00 0.00 C ATOM 952 CG ASN A 58 -6.882 12.072 4.368 1.00 0.00 C ATOM 953 OD1 ASN A 58 -6.952 13.130 3.571 1.00 0.00 O flip ATOM 954 ND2 ASN A 58 -7.790 11.776 5.147 1.00 0.00 N flip ATOM 0 H ASN A 58 -3.948 10.976 2.080 1.00 0.00 H new ATOM 0 HA ASN A 58 -4.532 13.075 4.085 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.784 10.403 3.601 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -5.425 10.791 5.272 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -7.701 10.955 5.745 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -8.630 12.352 5.194 1.00 0.00 H new ATOM 961 N ARG A 59 -2.763 10.284 4.248 1.00 0.00 N ATOM 962 CA ARG A 59 -1.609 9.628 4.856 1.00 0.00 C ATOM 963 C ARG A 59 -1.850 9.389 6.345 1.00 0.00 C ATOM 964 O ARG A 59 -1.270 10.117 7.181 1.00 0.00 O ATOM 965 CB ARG A 59 -0.337 10.455 4.634 1.00 0.00 C ATOM 966 CG ARG A 59 0.943 9.728 5.013 1.00 0.00 C ATOM 967 CD ARG A 59 2.171 10.543 4.647 1.00 0.00 C ATOM 968 NE ARG A 59 2.264 10.782 3.207 1.00 0.00 N ATOM 969 CZ ARG A 59 2.841 11.853 2.666 1.00 0.00 C ATOM 970 NH1 ARG A 59 3.382 12.778 3.448 1.00 0.00 N ATOM 971 NH2 ARG A 59 2.874 11.995 1.346 1.00 0.00 N ATOM 972 OXT ARG A 59 -2.641 8.482 6.672 1.00 0.00 O ATOM 0 H ARG A 59 -3.235 9.716 3.545 1.00 0.00 H new ATOM 0 HA ARG A 59 -1.471 8.660 4.375 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.282 10.745 3.585 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -0.407 11.375 5.215 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.945 9.525 6.084 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.980 8.764 4.506 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.141 11.498 5.171 1.00 0.00 H new ATOM 0 HD3 ARG A 59 3.066 10.021 4.986 1.00 0.00 H new ATOM 0 HE ARG A 59 1.862 10.086 2.579 1.00 0.00 H new ATOM 0 HH11 ARG A 59 3.355 12.668 4.462 1.00 0.00 H new ATOM 0 HH12 ARG A 59 3.825 13.599 3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.457 11.283 0.746 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.316 12.816 0.932 1.00 0.00 H new TER 986 ARG A 59