USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 155:sc= -0.322 (180deg=-1.18) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 72:sc= 1 USER MOD Single : A 12 MET CE :methyl 173:sc= 0 (180deg=-0.0392) USER MOD Single : A 14 LYS NZ :NH3+ 171:sc= -0.0196 (180deg=-0.154) USER MOD Single : A 16 ASN : amide:sc= -5.07! C(o=-5.1!,f=-8.9!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -110:sc= 1.2 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 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -108:sc= 0.825 USER MOD Single : A 40 MET CE :methyl 167:sc= -0.312 (180deg=-1) USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= 0.961 (180deg=-1.03!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 MET CE :methyl 160:sc= -1.18 (180deg=-2.37!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot -161:sc= 0.542 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 ASN :FLIP amide:sc= -1.89! C(o=-2.4!,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.667 -6.263 8.732 1.00 0.00 N ATOM 2 CA GLY A 1 -12.141 -6.921 7.514 1.00 0.00 C ATOM 3 C GLY A 1 -10.644 -6.755 7.378 1.00 0.00 C ATOM 4 O GLY A 1 -9.870 -7.454 8.033 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.696 -6.402 8.785 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.218 -6.679 9.573 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.457 -5.245 8.695 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.386 -7.983 7.542 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.633 -6.503 6.636 1.00 0.00 H new ATOM 10 N ALA A 2 -10.230 -5.814 6.546 1.00 0.00 N ATOM 11 CA ALA A 2 -8.817 -5.597 6.280 1.00 0.00 C ATOM 12 C ALA A 2 -8.270 -4.456 7.130 1.00 0.00 C ATOM 13 O ALA A 2 -7.475 -3.647 6.663 1.00 0.00 O ATOM 14 CB ALA A 2 -8.593 -5.318 4.801 1.00 0.00 C ATOM 0 H ALA A 2 -10.855 -5.186 6.041 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.277 -6.505 6.548 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.531 -5.158 4.618 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -8.938 -6.169 4.214 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -9.150 -4.427 4.510 1.00 0.00 H new ATOM 20 N MET A 3 -8.688 -4.411 8.387 1.00 0.00 N ATOM 21 CA MET A 3 -8.263 -3.373 9.306 1.00 0.00 C ATOM 22 C MET A 3 -6.828 -3.626 9.754 1.00 0.00 C ATOM 23 O MET A 3 -5.992 -2.721 9.754 1.00 0.00 O ATOM 24 CB MET A 3 -9.204 -3.347 10.514 1.00 0.00 C ATOM 25 CG MET A 3 -8.630 -2.620 11.713 1.00 0.00 C ATOM 26 SD MET A 3 -9.642 -2.798 13.195 1.00 0.00 S ATOM 27 CE MET A 3 -9.617 -4.580 13.399 1.00 0.00 C ATOM 0 H MET A 3 -9.329 -5.092 8.794 1.00 0.00 H new ATOM 0 HA MET A 3 -8.301 -2.406 8.804 1.00 0.00 H new ATOM 0 HB2 MET A 3 -10.141 -2.870 10.225 1.00 0.00 H new ATOM 0 HB3 MET A 3 -9.443 -4.371 10.800 1.00 0.00 H new ATOM 0 HG2 MET A 3 -7.628 -2.999 11.916 1.00 0.00 H new ATOM 0 HG3 MET A 3 -8.528 -1.561 11.474 1.00 0.00 H new ATOM 0 HE1 MET A 3 -9.790 -4.829 14.446 1.00 0.00 H new ATOM 0 HE2 MET A 3 -10.399 -5.027 12.785 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.647 -4.968 13.090 1.00 0.00 H new ATOM 37 N GLU A 4 -6.556 -4.871 10.118 1.00 0.00 N ATOM 38 CA GLU A 4 -5.227 -5.288 10.540 1.00 0.00 C ATOM 39 C GLU A 4 -4.259 -5.199 9.365 1.00 0.00 C ATOM 40 O GLU A 4 -3.138 -4.686 9.493 1.00 0.00 O ATOM 41 CB GLU A 4 -5.285 -6.707 11.069 1.00 0.00 C ATOM 42 CG GLU A 4 -4.015 -7.147 11.747 1.00 0.00 C ATOM 43 CD GLU A 4 -4.007 -8.633 12.033 1.00 0.00 C ATOM 44 OE1 GLU A 4 -3.740 -9.421 11.101 1.00 0.00 O ATOM 45 OE2 GLU A 4 -4.282 -9.018 13.189 1.00 0.00 O ATOM 0 H GLU A 4 -7.249 -5.619 10.129 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.874 -4.629 11.333 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.112 -6.790 11.774 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.501 -7.386 10.244 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.162 -6.895 11.117 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.894 -6.598 12.681 1.00 0.00 H new ATOM 52 N ALA A 5 -4.715 -5.681 8.215 1.00 0.00 N ATOM 53 CA ALA A 5 -3.937 -5.607 6.992 1.00 0.00 C ATOM 54 C ALA A 5 -3.634 -4.157 6.637 1.00 0.00 C ATOM 55 O ALA A 5 -2.519 -3.833 6.250 1.00 0.00 O ATOM 56 CB ALA A 5 -4.679 -6.287 5.851 1.00 0.00 C ATOM 0 H ALA A 5 -5.625 -6.129 8.108 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.993 -6.127 7.153 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.083 -6.223 4.940 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -4.849 -7.334 6.101 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.637 -5.791 5.693 1.00 0.00 H new ATOM 62 N GLU A 6 -4.637 -3.292 6.792 1.00 0.00 N ATOM 63 CA GLU A 6 -4.484 -1.863 6.534 1.00 0.00 C ATOM 64 C GLU A 6 -3.377 -1.272 7.400 1.00 0.00 C ATOM 65 O GLU A 6 -2.528 -0.524 6.917 1.00 0.00 O ATOM 66 CB GLU A 6 -5.791 -1.139 6.837 1.00 0.00 C ATOM 67 CG GLU A 6 -5.777 0.332 6.476 1.00 0.00 C ATOM 68 CD GLU A 6 -7.019 1.061 6.948 1.00 0.00 C ATOM 69 OE1 GLU A 6 -7.029 1.538 8.101 1.00 0.00 O ATOM 70 OE2 GLU A 6 -7.992 1.158 6.172 1.00 0.00 O ATOM 0 H GLU A 6 -5.572 -3.562 7.098 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.221 -1.734 5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.600 -1.628 6.294 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.013 -1.240 7.899 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.896 0.801 6.915 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.688 0.436 5.395 1.00 0.00 H new ATOM 77 N LYS A 7 -3.410 -1.614 8.681 1.00 0.00 N ATOM 78 CA LYS A 7 -2.413 -1.146 9.643 1.00 0.00 C ATOM 79 C LYS A 7 -0.996 -1.345 9.115 1.00 0.00 C ATOM 80 O LYS A 7 -0.236 -0.380 8.978 1.00 0.00 O ATOM 81 CB LYS A 7 -2.575 -1.873 10.983 1.00 0.00 C ATOM 82 CG LYS A 7 -3.839 -1.520 11.740 1.00 0.00 C ATOM 83 CD LYS A 7 -3.632 -0.371 12.716 1.00 0.00 C ATOM 84 CE LYS A 7 -3.107 0.866 12.018 1.00 0.00 C ATOM 85 NZ LYS A 7 -2.819 1.964 12.976 1.00 0.00 N ATOM 0 H LYS A 7 -4.124 -2.221 9.084 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.576 -0.079 9.793 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.563 -2.948 10.803 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.714 -1.645 11.612 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.621 -1.253 11.030 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.189 -2.397 12.285 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.575 -0.138 13.210 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.932 -0.675 13.494 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.199 0.615 11.470 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.838 1.207 11.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.462 2.792 12.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.691 2.221 13.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.102 1.648 13.660 1.00 0.00 H new ATOM 99 N GLU A 8 -0.650 -2.587 8.791 1.00 0.00 N ATOM 100 CA GLU A 8 0.695 -2.885 8.311 1.00 0.00 C ATOM 101 C GLU A 8 0.903 -2.388 6.884 1.00 0.00 C ATOM 102 O GLU A 8 2.013 -2.021 6.513 1.00 0.00 O ATOM 103 CB GLU A 8 1.003 -4.378 8.411 1.00 0.00 C ATOM 104 CG GLU A 8 1.139 -4.860 9.845 1.00 0.00 C ATOM 105 CD GLU A 8 1.862 -6.185 9.953 1.00 0.00 C ATOM 106 OE1 GLU A 8 3.110 -6.187 9.890 1.00 0.00 O ATOM 107 OE2 GLU A 8 1.199 -7.227 10.105 1.00 0.00 O ATOM 0 H GLU A 8 -1.272 -3.393 8.851 1.00 0.00 H new ATOM 0 HA GLU A 8 1.392 -2.351 8.957 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.211 -4.941 7.918 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.927 -4.590 7.873 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.676 -4.110 10.426 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.147 -4.956 10.287 1.00 0.00 H new ATOM 114 N PHE A 9 -0.170 -2.355 6.103 1.00 0.00 N ATOM 115 CA PHE A 9 -0.115 -1.854 4.726 1.00 0.00 C ATOM 116 C PHE A 9 0.372 -0.401 4.729 1.00 0.00 C ATOM 117 O PHE A 9 1.216 -0.015 3.927 1.00 0.00 O ATOM 118 CB PHE A 9 -1.521 -1.956 4.102 1.00 0.00 C ATOM 119 CG PHE A 9 -1.607 -1.830 2.596 1.00 0.00 C ATOM 120 CD1 PHE A 9 -0.779 -0.978 1.877 1.00 0.00 C ATOM 121 CD2 PHE A 9 -2.557 -2.563 1.905 1.00 0.00 C ATOM 122 CE1 PHE A 9 -0.899 -0.868 0.499 1.00 0.00 C ATOM 123 CE2 PHE A 9 -2.685 -2.453 0.535 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.856 -1.606 -0.171 1.00 0.00 C ATOM 0 H PHE A 9 -1.095 -2.670 6.397 1.00 0.00 H new ATOM 0 HA PHE A 9 0.581 -2.449 4.135 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.952 -2.916 4.388 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.147 -1.181 4.545 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.033 -0.394 2.396 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.209 -3.232 2.447 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.245 -0.206 -0.049 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.435 -3.031 0.015 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.955 -1.520 -1.243 1.00 0.00 H new ATOM 134 N ILE A 10 -0.105 0.382 5.689 1.00 0.00 N ATOM 135 CA ILE A 10 0.328 1.769 5.818 1.00 0.00 C ATOM 136 C ILE A 10 1.761 1.831 6.325 1.00 0.00 C ATOM 137 O ILE A 10 2.557 2.660 5.891 1.00 0.00 O ATOM 138 CB ILE A 10 -0.580 2.546 6.791 1.00 0.00 C ATOM 139 CG1 ILE A 10 -2.018 2.554 6.277 1.00 0.00 C ATOM 140 CG2 ILE A 10 -0.080 3.971 6.992 1.00 0.00 C ATOM 141 CD1 ILE A 10 -2.208 3.352 5.004 1.00 0.00 C ATOM 0 H ILE A 10 -0.787 0.083 6.386 1.00 0.00 H new ATOM 0 HA ILE A 10 0.265 2.226 4.831 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.552 2.042 7.757 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.337 1.527 6.102 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.668 2.962 7.051 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.741 4.494 7.683 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.930 3.948 7.402 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.071 4.492 6.035 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.254 3.311 4.701 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.921 4.389 5.179 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.585 2.931 4.215 1.00 0.00 H new ATOM 153 N THR A 11 2.084 0.914 7.220 1.00 0.00 N ATOM 154 CA THR A 11 3.411 0.862 7.819 1.00 0.00 C ATOM 155 C THR A 11 4.480 0.556 6.773 1.00 0.00 C ATOM 156 O THR A 11 5.544 1.171 6.760 1.00 0.00 O ATOM 157 CB THR A 11 3.469 -0.191 8.943 1.00 0.00 C ATOM 158 OG1 THR A 11 2.378 0.006 9.852 1.00 0.00 O ATOM 159 CG2 THR A 11 4.782 -0.105 9.708 1.00 0.00 C ATOM 0 H THR A 11 1.444 0.191 7.551 1.00 0.00 H new ATOM 0 HA THR A 11 3.612 1.845 8.245 1.00 0.00 H new ATOM 0 HB THR A 11 3.397 -1.177 8.485 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.540 -0.259 9.419 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.795 -0.859 10.495 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.613 -0.279 9.025 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.880 0.885 10.153 1.00 0.00 H new ATOM 167 N MET A 12 4.166 -0.356 5.868 1.00 0.00 N ATOM 168 CA MET A 12 5.107 -0.779 4.851 1.00 0.00 C ATOM 169 C MET A 12 5.212 0.292 3.786 1.00 0.00 C ATOM 170 O MET A 12 6.221 0.393 3.092 1.00 0.00 O ATOM 171 CB MET A 12 4.687 -2.121 4.236 1.00 0.00 C ATOM 172 CG MET A 12 3.257 -2.143 3.745 1.00 0.00 C ATOM 173 SD MET A 12 2.692 -3.784 3.254 1.00 0.00 S ATOM 174 CE MET A 12 3.366 -3.885 1.603 1.00 0.00 C ATOM 0 H MET A 12 3.259 -0.819 5.819 1.00 0.00 H new ATOM 0 HA MET A 12 6.085 -0.922 5.311 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.351 -2.353 3.404 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.819 -2.908 4.978 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.605 -1.763 4.531 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.162 -1.465 2.897 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.211 -4.889 1.208 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.865 -3.161 0.961 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.434 -3.667 1.632 1.00 0.00 H new ATOM 184 N LEU A 13 4.170 1.111 3.673 1.00 0.00 N ATOM 185 CA LEU A 13 4.213 2.230 2.765 1.00 0.00 C ATOM 186 C LEU A 13 5.207 3.282 3.254 1.00 0.00 C ATOM 187 O LEU A 13 5.978 3.837 2.474 1.00 0.00 O ATOM 188 CB LEU A 13 2.834 2.838 2.605 1.00 0.00 C ATOM 189 CG LEU A 13 1.839 1.954 1.866 1.00 0.00 C ATOM 190 CD1 LEU A 13 0.457 2.526 2.007 1.00 0.00 C ATOM 191 CD2 LEU A 13 2.210 1.824 0.401 1.00 0.00 C ATOM 0 H LEU A 13 3.300 1.015 4.196 1.00 0.00 H new ATOM 0 HA LEU A 13 4.546 1.869 1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.434 3.067 3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.927 3.784 2.072 1.00 0.00 H new ATOM 0 HG LEU A 13 1.864 0.957 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.255 1.893 1.478 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.188 2.571 3.062 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.434 3.530 1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.483 1.187 -0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.212 2.810 -0.063 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.202 1.381 0.315 1.00 0.00 H new ATOM 203 N LYS A 14 5.232 3.512 4.559 1.00 0.00 N ATOM 204 CA LYS A 14 6.187 4.451 5.135 1.00 0.00 C ATOM 205 C LYS A 14 7.592 3.871 5.094 1.00 0.00 C ATOM 206 O LYS A 14 8.566 4.568 4.804 1.00 0.00 O ATOM 207 CB LYS A 14 5.820 4.804 6.580 1.00 0.00 C ATOM 208 CG LYS A 14 4.733 5.859 6.701 1.00 0.00 C ATOM 209 CD LYS A 14 3.432 5.273 7.210 1.00 0.00 C ATOM 210 CE LYS A 14 3.596 4.631 8.580 1.00 0.00 C ATOM 211 NZ LYS A 14 4.063 5.607 9.599 1.00 0.00 N ATOM 0 H LYS A 14 4.610 3.067 5.234 1.00 0.00 H new ATOM 0 HA LYS A 14 6.153 5.362 4.538 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.493 3.899 7.092 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.713 5.157 7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.065 6.647 7.377 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.567 6.322 5.728 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.677 6.058 7.265 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.067 4.529 6.502 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.645 4.204 8.896 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.308 3.809 8.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.016 5.173 10.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.045 5.882 9.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.455 6.451 9.576 1.00 0.00 H new ATOM 225 N GLU A 15 7.686 2.582 5.371 1.00 0.00 N ATOM 226 CA GLU A 15 8.951 1.902 5.460 1.00 0.00 C ATOM 227 C GLU A 15 9.572 1.637 4.088 1.00 0.00 C ATOM 228 O GLU A 15 10.757 1.310 3.995 1.00 0.00 O ATOM 229 CB GLU A 15 8.743 0.612 6.221 1.00 0.00 C ATOM 230 CG GLU A 15 8.530 0.820 7.707 1.00 0.00 C ATOM 231 CD GLU A 15 8.278 -0.467 8.457 1.00 0.00 C ATOM 232 OE1 GLU A 15 7.694 -1.399 7.868 1.00 0.00 O ATOM 233 OE2 GLU A 15 8.661 -0.553 9.643 1.00 0.00 O ATOM 0 H GLU A 15 6.879 1.982 5.540 1.00 0.00 H new ATOM 0 HA GLU A 15 9.658 2.543 5.987 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.881 0.089 5.807 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.609 -0.033 6.072 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.406 1.313 8.128 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.684 1.492 7.856 1.00 0.00 H new ATOM 240 N ASN A 16 8.787 1.780 3.026 1.00 0.00 N ATOM 241 CA ASN A 16 9.317 1.626 1.674 1.00 0.00 C ATOM 242 C ASN A 16 9.409 2.973 0.969 1.00 0.00 C ATOM 243 O ASN A 16 9.486 3.039 -0.256 1.00 0.00 O ATOM 244 CB ASN A 16 8.484 0.649 0.844 1.00 0.00 C ATOM 245 CG ASN A 16 9.332 -0.020 -0.225 1.00 0.00 C ATOM 246 OD1 ASN A 16 8.836 -0.432 -1.265 1.00 0.00 O ATOM 247 ND2 ASN A 16 10.630 -0.133 0.030 1.00 0.00 N ATOM 0 H ASN A 16 7.792 2.000 3.072 1.00 0.00 H new ATOM 0 HA ASN A 16 10.320 1.211 1.769 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.050 -0.109 1.496 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.655 1.179 0.376 1.00 0.00 H new ATOM 0 HD21 ASN A 16 11.247 -0.574 -0.652 1.00 0.00 H new ATOM 0 HD22 ASN A 16 11.010 0.222 0.908 1.00 0.00 H new ATOM 254 N GLN A 17 9.417 4.046 1.764 1.00 0.00 N ATOM 255 CA GLN A 17 9.593 5.400 1.248 1.00 0.00 C ATOM 256 C GLN A 17 8.504 5.787 0.251 1.00 0.00 C ATOM 257 O GLN A 17 8.746 6.554 -0.684 1.00 0.00 O ATOM 258 CB GLN A 17 10.968 5.516 0.616 1.00 0.00 C ATOM 259 CG GLN A 17 12.064 5.738 1.636 1.00 0.00 C ATOM 260 CD GLN A 17 13.455 5.592 1.050 1.00 0.00 C ATOM 261 OE1 GLN A 17 14.050 6.566 0.586 1.00 0.00 O ATOM 262 NE2 GLN A 17 13.985 4.379 1.066 1.00 0.00 N ATOM 0 H GLN A 17 9.302 3.999 2.776 1.00 0.00 H new ATOM 0 HA GLN A 17 9.509 6.096 2.082 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.181 4.608 0.051 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.967 6.341 -0.096 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.958 6.735 2.064 1.00 0.00 H new ATOM 0 HG3 GLN A 17 11.943 5.026 2.453 1.00 0.00 H new ATOM 0 HE21 GLN A 17 13.460 3.598 1.459 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.919 4.225 0.685 1.00 0.00 H new ATOM 271 N VAL A 18 7.309 5.250 0.449 1.00 0.00 N ATOM 272 CA VAL A 18 6.201 5.492 -0.460 1.00 0.00 C ATOM 273 C VAL A 18 5.577 6.863 -0.219 1.00 0.00 C ATOM 274 O VAL A 18 5.257 7.225 0.915 1.00 0.00 O ATOM 275 CB VAL A 18 5.104 4.413 -0.320 1.00 0.00 C ATOM 276 CG1 VAL A 18 3.979 4.651 -1.319 1.00 0.00 C ATOM 277 CG2 VAL A 18 5.688 3.017 -0.490 1.00 0.00 C ATOM 0 H VAL A 18 7.082 4.641 1.235 1.00 0.00 H new ATOM 0 HA VAL A 18 6.613 5.453 -1.469 1.00 0.00 H new ATOM 0 HB VAL A 18 4.688 4.486 0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.219 3.879 -1.201 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.534 5.629 -1.139 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.379 4.615 -2.332 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.895 2.276 -0.387 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.140 2.930 -1.478 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.447 2.845 0.273 1.00 0.00 H new ATOM 287 N ASP A 19 5.436 7.625 -1.291 1.00 0.00 N ATOM 288 CA ASP A 19 4.705 8.880 -1.255 1.00 0.00 C ATOM 289 C ASP A 19 4.092 9.137 -2.624 1.00 0.00 C ATOM 290 O ASP A 19 3.917 8.205 -3.407 1.00 0.00 O ATOM 291 CB ASP A 19 5.603 10.059 -0.843 1.00 0.00 C ATOM 292 CG ASP A 19 6.571 10.491 -1.931 1.00 0.00 C ATOM 293 OD1 ASP A 19 7.570 9.786 -2.167 1.00 0.00 O ATOM 294 OD2 ASP A 19 6.328 11.536 -2.564 1.00 0.00 O ATOM 0 H ASP A 19 5.823 7.393 -2.206 1.00 0.00 H new ATOM 0 HA ASP A 19 3.921 8.798 -0.502 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.974 10.906 -0.569 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.169 9.781 0.047 1.00 0.00 H new ATOM 299 N SER A 20 3.798 10.388 -2.918 1.00 0.00 N ATOM 300 CA SER A 20 3.172 10.760 -4.177 1.00 0.00 C ATOM 301 C SER A 20 4.090 10.488 -5.383 1.00 0.00 C ATOM 302 O SER A 20 3.658 10.587 -6.533 1.00 0.00 O ATOM 303 CB SER A 20 2.771 12.224 -4.122 1.00 0.00 C ATOM 304 OG SER A 20 1.990 12.486 -2.966 1.00 0.00 O ATOM 0 H SER A 20 3.984 11.174 -2.296 1.00 0.00 H new ATOM 0 HA SER A 20 2.285 10.142 -4.315 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.663 12.851 -4.114 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.205 12.485 -5.016 1.00 0.00 H new ATOM 0 HG SER A 20 1.742 13.434 -2.946 1.00 0.00 H new ATOM 310 N THR A 21 5.349 10.145 -5.121 1.00 0.00 N ATOM 311 CA THR A 21 6.287 9.801 -6.186 1.00 0.00 C ATOM 312 C THR A 21 6.063 8.369 -6.680 1.00 0.00 C ATOM 313 O THR A 21 6.518 7.992 -7.760 1.00 0.00 O ATOM 314 CB THR A 21 7.753 9.953 -5.725 1.00 0.00 C ATOM 315 OG1 THR A 21 8.029 9.073 -4.622 1.00 0.00 O ATOM 316 CG2 THR A 21 8.047 11.388 -5.318 1.00 0.00 C ATOM 0 H THR A 21 5.743 10.098 -4.181 1.00 0.00 H new ATOM 0 HA THR A 21 6.101 10.498 -7.003 1.00 0.00 H new ATOM 0 HB THR A 21 8.396 9.687 -6.564 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.151 9.601 -3.805 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.086 11.470 -4.997 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.876 12.049 -6.168 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.390 11.675 -4.497 1.00 0.00 H new ATOM 324 N TRP A 22 5.354 7.582 -5.884 1.00 0.00 N ATOM 325 CA TRP A 22 5.060 6.196 -6.224 1.00 0.00 C ATOM 326 C TRP A 22 3.796 6.090 -7.073 1.00 0.00 C ATOM 327 O TRP A 22 2.714 6.495 -6.654 1.00 0.00 O ATOM 328 CB TRP A 22 4.860 5.377 -4.955 1.00 0.00 C ATOM 329 CG TRP A 22 6.098 4.801 -4.341 1.00 0.00 C ATOM 330 CD1 TRP A 22 7.229 5.453 -3.936 1.00 0.00 C ATOM 331 CD2 TRP A 22 6.286 3.432 -4.006 1.00 0.00 C ATOM 332 NE1 TRP A 22 8.112 4.551 -3.379 1.00 0.00 N ATOM 333 CE2 TRP A 22 7.545 3.302 -3.410 1.00 0.00 C ATOM 334 CE3 TRP A 22 5.499 2.299 -4.163 1.00 0.00 C ATOM 335 CZ2 TRP A 22 8.019 2.065 -2.968 1.00 0.00 C ATOM 336 CZ3 TRP A 22 5.961 1.093 -3.723 1.00 0.00 C ATOM 337 CH2 TRP A 22 7.205 0.980 -3.130 1.00 0.00 C ATOM 0 H TRP A 22 4.968 7.883 -4.989 1.00 0.00 H new ATOM 0 HA TRP A 22 5.906 5.812 -6.794 1.00 0.00 H new ATOM 0 HB2 TRP A 22 4.371 6.008 -4.213 1.00 0.00 H new ATOM 0 HB3 TRP A 22 4.175 4.559 -5.179 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.405 6.514 -4.037 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.034 4.776 -3.006 1.00 0.00 H new ATOM 0 HE3 TRP A 22 4.528 2.372 -4.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 8.994 1.970 -2.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 5.346 0.213 -3.840 1.00 0.00 H new ATOM 0 HH2 TRP A 22 7.541 0.012 -2.787 1.00 0.00 H new ATOM 348 N SER A 23 3.945 5.556 -8.270 1.00 0.00 N ATOM 349 CA SER A 23 2.804 5.172 -9.080 1.00 0.00 C ATOM 350 C SER A 23 2.362 3.776 -8.641 1.00 0.00 C ATOM 351 O SER A 23 3.120 3.078 -7.961 1.00 0.00 O ATOM 352 CB SER A 23 3.205 5.181 -10.551 1.00 0.00 C ATOM 353 OG SER A 23 3.933 6.359 -10.871 1.00 0.00 O ATOM 0 H SER A 23 4.850 5.377 -8.705 1.00 0.00 H new ATOM 0 HA SER A 23 1.978 5.871 -8.950 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.811 4.303 -10.772 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.314 5.119 -11.175 1.00 0.00 H new ATOM 0 HG SER A 23 4.181 6.343 -11.819 1.00 0.00 H new ATOM 359 N PHE A 24 1.164 3.336 -9.033 1.00 0.00 N ATOM 360 CA PHE A 24 0.660 2.052 -8.544 1.00 0.00 C ATOM 361 C PHE A 24 1.248 0.918 -9.383 1.00 0.00 C ATOM 362 O PHE A 24 0.895 -0.264 -9.246 1.00 0.00 O ATOM 363 CB PHE A 24 -0.863 2.079 -8.680 1.00 0.00 C ATOM 364 CG PHE A 24 -1.614 1.052 -7.882 1.00 0.00 C ATOM 365 CD1 PHE A 24 -1.880 1.265 -6.542 1.00 0.00 C ATOM 366 CD2 PHE A 24 -2.080 -0.107 -8.480 1.00 0.00 C ATOM 367 CE1 PHE A 24 -2.597 0.342 -5.809 1.00 0.00 C ATOM 368 CE2 PHE A 24 -2.794 -1.037 -7.753 1.00 0.00 C ATOM 369 CZ PHE A 24 -3.053 -0.811 -6.416 1.00 0.00 C ATOM 0 H PHE A 24 0.541 3.833 -9.669 1.00 0.00 H new ATOM 0 HA PHE A 24 0.945 1.888 -7.505 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.217 3.068 -8.387 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.116 1.949 -9.732 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.522 2.165 -6.063 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.882 -0.285 -9.527 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.801 0.521 -4.764 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.149 -1.939 -8.228 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.613 -1.537 -5.845 1.00 0.00 H new ATOM 379 N SER A 25 2.296 1.275 -10.093 1.00 0.00 N ATOM 380 CA SER A 25 3.099 0.331 -10.822 1.00 0.00 C ATOM 381 C SER A 25 4.211 -0.114 -9.911 1.00 0.00 C ATOM 382 O SER A 25 4.653 -1.249 -9.957 1.00 0.00 O ATOM 383 CB SER A 25 3.660 0.968 -12.098 1.00 0.00 C ATOM 384 OG SER A 25 4.468 0.053 -12.825 1.00 0.00 O ATOM 0 H SER A 25 2.614 2.240 -10.178 1.00 0.00 H new ATOM 0 HA SER A 25 2.497 -0.524 -11.130 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.838 1.309 -12.727 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.249 1.848 -11.838 1.00 0.00 H new ATOM 0 HG SER A 25 4.809 0.489 -13.634 1.00 0.00 H new ATOM 390 N ARG A 26 4.625 0.798 -9.045 1.00 0.00 N ATOM 391 CA ARG A 26 5.671 0.518 -8.088 1.00 0.00 C ATOM 392 C ARG A 26 5.127 -0.358 -6.970 1.00 0.00 C ATOM 393 O ARG A 26 5.835 -1.193 -6.421 1.00 0.00 O ATOM 394 CB ARG A 26 6.223 1.814 -7.507 1.00 0.00 C ATOM 395 CG ARG A 26 7.596 1.664 -6.921 1.00 0.00 C ATOM 396 CD ARG A 26 8.220 3.014 -6.660 1.00 0.00 C ATOM 397 NE ARG A 26 9.675 2.924 -6.636 1.00 0.00 N ATOM 398 CZ ARG A 26 10.490 3.945 -6.403 1.00 0.00 C ATOM 399 NH1 ARG A 26 9.998 5.147 -6.134 1.00 0.00 N ATOM 400 NH2 ARG A 26 11.802 3.755 -6.428 1.00 0.00 N ATOM 0 H ARG A 26 4.246 1.743 -8.990 1.00 0.00 H new ATOM 0 HA ARG A 26 6.478 -0.008 -8.598 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.250 2.572 -8.290 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.544 2.177 -6.735 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.539 1.099 -5.991 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.226 1.093 -7.603 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.909 3.717 -7.432 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.861 3.406 -5.708 1.00 0.00 H new ATOM 0 HE ARG A 26 10.096 2.012 -6.811 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.989 5.290 -6.105 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.629 5.928 -5.956 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.179 2.828 -6.626 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.434 4.536 -6.250 1.00 0.00 H new ATOM 414 N ILE A 27 3.861 -0.160 -6.642 1.00 0.00 N ATOM 415 CA ILE A 27 3.202 -0.981 -5.637 1.00 0.00 C ATOM 416 C ILE A 27 3.080 -2.419 -6.130 1.00 0.00 C ATOM 417 O ILE A 27 3.324 -3.360 -5.383 1.00 0.00 O ATOM 418 CB ILE A 27 1.809 -0.422 -5.277 1.00 0.00 C ATOM 419 CG1 ILE A 27 1.953 0.997 -4.722 1.00 0.00 C ATOM 420 CG2 ILE A 27 1.107 -1.323 -4.270 1.00 0.00 C ATOM 421 CD1 ILE A 27 0.644 1.618 -4.289 1.00 0.00 C ATOM 0 H ILE A 27 3.269 0.560 -7.055 1.00 0.00 H new ATOM 0 HA ILE A 27 3.814 -0.962 -4.735 1.00 0.00 H new ATOM 0 HB ILE A 27 1.198 -0.392 -6.179 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.634 0.977 -3.871 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.411 1.630 -5.482 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.127 -0.908 -4.032 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.986 -2.319 -4.696 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.705 -1.387 -3.361 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.827 2.623 -3.907 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.033 1.671 -5.142 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.194 1.008 -3.506 1.00 0.00 H new ATOM 433 N ILE A 28 2.722 -2.605 -7.394 1.00 0.00 N ATOM 434 CA ILE A 28 2.690 -3.958 -7.942 1.00 0.00 C ATOM 435 C ILE A 28 4.108 -4.500 -8.213 1.00 0.00 C ATOM 436 O ILE A 28 4.415 -5.640 -7.872 1.00 0.00 O ATOM 437 CB ILE A 28 1.848 -4.027 -9.236 1.00 0.00 C ATOM 438 CG1 ILE A 28 0.417 -3.556 -8.955 1.00 0.00 C ATOM 439 CG2 ILE A 28 1.844 -5.444 -9.800 1.00 0.00 C ATOM 440 CD1 ILE A 28 -0.474 -3.542 -10.179 1.00 0.00 C ATOM 0 H ILE A 28 2.457 -1.864 -8.043 1.00 0.00 H new ATOM 0 HA ILE A 28 2.220 -4.587 -7.186 1.00 0.00 H new ATOM 0 HB ILE A 28 2.295 -3.368 -9.980 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.028 -4.206 -8.201 1.00 0.00 H new ATOM 0 HG13 ILE A 28 0.452 -2.552 -8.531 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.246 -5.471 -10.711 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.866 -5.748 -10.028 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.418 -6.127 -9.065 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.470 -3.198 -9.900 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.054 -2.870 -10.927 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -0.541 -4.548 -10.592 1.00 0.00 H new ATOM 452 N SER A 29 4.974 -3.668 -8.785 1.00 0.00 N ATOM 453 CA SER A 29 6.267 -4.132 -9.296 1.00 0.00 C ATOM 454 C SER A 29 7.334 -4.244 -8.204 1.00 0.00 C ATOM 455 O SER A 29 8.131 -5.186 -8.202 1.00 0.00 O ATOM 456 CB SER A 29 6.759 -3.166 -10.372 1.00 0.00 C ATOM 457 OG SER A 29 7.716 -3.764 -11.230 1.00 0.00 O ATOM 0 H SER A 29 4.807 -2.669 -8.908 1.00 0.00 H new ATOM 0 HA SER A 29 6.111 -5.131 -9.704 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.911 -2.819 -10.962 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.197 -2.288 -9.897 1.00 0.00 H new ATOM 0 HG SER A 29 8.003 -3.113 -11.904 1.00 0.00 H new ATOM 463 N GLU A 30 7.350 -3.299 -7.271 1.00 0.00 N ATOM 464 CA GLU A 30 8.376 -3.286 -6.233 1.00 0.00 C ATOM 465 C GLU A 30 7.831 -3.773 -4.920 1.00 0.00 C ATOM 466 O GLU A 30 8.516 -4.456 -4.190 1.00 0.00 O ATOM 467 CB GLU A 30 8.915 -1.873 -6.001 1.00 0.00 C ATOM 468 CG GLU A 30 9.707 -1.314 -7.158 1.00 0.00 C ATOM 469 CD GLU A 30 11.036 -2.006 -7.338 1.00 0.00 C ATOM 470 OE1 GLU A 30 11.972 -1.708 -6.571 1.00 0.00 O ATOM 471 OE2 GLU A 30 11.148 -2.860 -8.240 1.00 0.00 O ATOM 0 H GLU A 30 6.672 -2.539 -7.211 1.00 0.00 H new ATOM 0 HA GLU A 30 9.171 -3.944 -6.583 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.078 -1.207 -5.793 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.546 -1.879 -5.112 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.124 -1.411 -8.074 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.875 -0.249 -6.998 1.00 0.00 H new ATOM 478 N LEU A 31 6.586 -3.445 -4.652 1.00 0.00 N ATOM 479 CA LEU A 31 6.032 -3.607 -3.322 1.00 0.00 C ATOM 480 C LEU A 31 5.457 -5.003 -3.133 1.00 0.00 C ATOM 481 O LEU A 31 5.570 -5.589 -2.055 1.00 0.00 O ATOM 482 CB LEU A 31 4.973 -2.529 -3.108 1.00 0.00 C ATOM 483 CG LEU A 31 4.759 -2.074 -1.673 1.00 0.00 C ATOM 484 CD1 LEU A 31 6.084 -1.755 -1.012 1.00 0.00 C ATOM 485 CD2 LEU A 31 3.841 -0.863 -1.626 1.00 0.00 C ATOM 0 H LEU A 31 5.935 -3.063 -5.338 1.00 0.00 H new ATOM 0 HA LEU A 31 6.819 -3.494 -2.577 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.244 -1.659 -3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.024 -2.899 -3.495 1.00 0.00 H new ATOM 0 HG LEU A 31 4.285 -2.888 -1.125 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.910 -1.431 0.014 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.713 -2.645 -1.010 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.584 -0.959 -1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.700 -0.553 -0.591 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.288 -0.046 -2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.876 -1.121 -2.062 1.00 0.00 H new ATOM 497 N GLY A 32 4.864 -5.536 -4.195 1.00 0.00 N ATOM 498 CA GLY A 32 4.321 -6.880 -4.155 1.00 0.00 C ATOM 499 C GLY A 32 5.385 -7.923 -3.857 1.00 0.00 C ATOM 500 O GLY A 32 5.220 -8.756 -2.969 1.00 0.00 O ATOM 0 H GLY A 32 4.749 -5.057 -5.088 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.541 -6.932 -3.395 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.850 -7.108 -5.111 1.00 0.00 H new ATOM 504 N THR A 33 6.494 -7.863 -4.584 1.00 0.00 N ATOM 505 CA THR A 33 7.558 -8.847 -4.432 1.00 0.00 C ATOM 506 C THR A 33 8.486 -8.498 -3.271 1.00 0.00 C ATOM 507 O THR A 33 9.327 -9.302 -2.866 1.00 0.00 O ATOM 508 CB THR A 33 8.383 -8.972 -5.723 1.00 0.00 C ATOM 509 OG1 THR A 33 8.933 -7.694 -6.085 1.00 0.00 O ATOM 510 CG2 THR A 33 7.529 -9.504 -6.864 1.00 0.00 C ATOM 0 H THR A 33 6.680 -7.144 -5.284 1.00 0.00 H new ATOM 0 HA THR A 33 7.077 -9.802 -4.219 1.00 0.00 H new ATOM 0 HB THR A 33 9.195 -9.676 -5.539 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.458 -7.785 -6.908 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.136 -9.583 -7.766 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.141 -10.488 -6.600 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.698 -8.823 -7.045 1.00 0.00 H new ATOM 518 N ARG A 34 8.322 -7.297 -2.736 1.00 0.00 N ATOM 519 CA ARG A 34 9.159 -6.811 -1.663 1.00 0.00 C ATOM 520 C ARG A 34 8.666 -7.311 -0.318 1.00 0.00 C ATOM 521 O ARG A 34 9.452 -7.769 0.518 1.00 0.00 O ATOM 522 CB ARG A 34 9.159 -5.307 -1.683 1.00 0.00 C ATOM 523 CG ARG A 34 10.229 -4.690 -0.835 1.00 0.00 C ATOM 524 CD ARG A 34 10.182 -3.186 -0.939 1.00 0.00 C ATOM 525 NE ARG A 34 10.653 -2.685 -2.236 1.00 0.00 N ATOM 526 CZ ARG A 34 11.921 -2.346 -2.476 1.00 0.00 C ATOM 527 NH1 ARG A 34 12.821 -2.411 -1.496 1.00 0.00 N ATOM 528 NH2 ARG A 34 12.288 -1.923 -3.681 1.00 0.00 N ATOM 0 H ARG A 34 7.605 -6.637 -3.037 1.00 0.00 H new ATOM 0 HA ARG A 34 10.172 -7.185 -1.809 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.282 -4.967 -2.711 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.187 -4.949 -1.343 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.098 -4.993 0.204 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.207 -5.052 -1.152 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.159 -2.848 -0.775 1.00 0.00 H new ATOM 0 HD3 ARG A 34 10.792 -2.753 -0.146 1.00 0.00 H new ATOM 0 HE ARG A 34 9.976 -2.591 -2.993 1.00 0.00 H new ATOM 0 HH11 ARG A 34 12.540 -2.719 -0.565 1.00 0.00 H new ATOM 0 HH12 ARG A 34 13.791 -2.153 -1.676 1.00 0.00 H new ATOM 0 HH21 ARG A 34 11.599 -1.856 -4.430 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.259 -1.666 -3.857 1.00 0.00 H new ATOM 542 N ASP A 35 7.359 -7.228 -0.112 1.00 0.00 N ATOM 543 CA ASP A 35 6.777 -7.601 1.163 1.00 0.00 C ATOM 544 C ASP A 35 5.490 -8.392 0.954 1.00 0.00 C ATOM 545 O ASP A 35 4.589 -7.960 0.233 1.00 0.00 O ATOM 546 CB ASP A 35 6.500 -6.349 1.993 1.00 0.00 C ATOM 547 CG ASP A 35 6.313 -6.650 3.462 1.00 0.00 C ATOM 548 OD1 ASP A 35 5.325 -7.319 3.825 1.00 0.00 O ATOM 549 OD2 ASP A 35 7.156 -6.210 4.268 1.00 0.00 O ATOM 0 H ASP A 35 6.687 -6.907 -0.809 1.00 0.00 H new ATOM 0 HA ASP A 35 7.484 -8.234 1.699 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.326 -5.649 1.873 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.606 -5.856 1.611 1.00 0.00 H new ATOM 554 N PRO A 36 5.397 -9.563 1.598 1.00 0.00 N ATOM 555 CA PRO A 36 4.249 -10.465 1.475 1.00 0.00 C ATOM 556 C PRO A 36 2.966 -9.892 2.069 1.00 0.00 C ATOM 557 O PRO A 36 1.882 -10.420 1.831 1.00 0.00 O ATOM 558 CB PRO A 36 4.674 -11.716 2.256 1.00 0.00 C ATOM 559 CG PRO A 36 6.147 -11.588 2.435 1.00 0.00 C ATOM 560 CD PRO A 36 6.430 -10.118 2.477 1.00 0.00 C ATOM 0 HA PRO A 36 4.015 -10.653 0.427 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.164 -11.771 3.218 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.422 -12.625 1.710 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.472 -12.075 3.354 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.683 -12.066 1.615 1.00 0.00 H new ATOM 0 HD2 PRO A 36 6.356 -9.721 3.489 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.433 -9.889 2.117 1.00 0.00 H new ATOM 568 N ARG A 37 3.081 -8.815 2.840 1.00 0.00 N ATOM 569 CA ARG A 37 1.914 -8.183 3.437 1.00 0.00 C ATOM 570 C ARG A 37 0.976 -7.602 2.386 1.00 0.00 C ATOM 571 O ARG A 37 -0.204 -7.376 2.660 1.00 0.00 O ATOM 572 CB ARG A 37 2.338 -7.126 4.428 1.00 0.00 C ATOM 573 CG ARG A 37 2.756 -7.754 5.725 1.00 0.00 C ATOM 574 CD ARG A 37 3.317 -6.749 6.688 1.00 0.00 C ATOM 575 NE ARG A 37 4.582 -6.185 6.229 1.00 0.00 N ATOM 576 CZ ARG A 37 5.346 -5.373 6.958 1.00 0.00 C ATOM 577 NH1 ARG A 37 4.998 -5.059 8.201 1.00 0.00 N ATOM 578 NH2 ARG A 37 6.475 -4.902 6.447 1.00 0.00 N ATOM 0 H ARG A 37 3.968 -8.364 3.064 1.00 0.00 H new ATOM 0 HA ARG A 37 1.356 -8.955 3.966 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.163 -6.545 4.017 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.515 -6.432 4.602 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.898 -8.250 6.179 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.503 -8.524 5.530 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.595 -5.945 6.832 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.464 -7.223 7.659 1.00 0.00 H new ATOM 0 HE ARG A 37 4.901 -6.428 5.291 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.141 -5.440 8.603 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.587 -4.437 8.754 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.754 -5.162 5.501 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.065 -4.280 7.000 1.00 0.00 H new ATOM 592 N TYR A 38 1.486 -7.379 1.177 1.00 0.00 N ATOM 593 CA TYR A 38 0.645 -6.925 0.083 1.00 0.00 C ATOM 594 C TYR A 38 -0.289 -8.051 -0.356 1.00 0.00 C ATOM 595 O TYR A 38 -1.366 -7.807 -0.908 1.00 0.00 O ATOM 596 CB TYR A 38 1.502 -6.449 -1.097 1.00 0.00 C ATOM 597 CG TYR A 38 0.689 -5.896 -2.248 1.00 0.00 C ATOM 598 CD1 TYR A 38 0.118 -4.632 -2.174 1.00 0.00 C ATOM 599 CD2 TYR A 38 0.478 -6.644 -3.400 1.00 0.00 C ATOM 600 CE1 TYR A 38 -0.637 -4.129 -3.217 1.00 0.00 C ATOM 601 CE2 TYR A 38 -0.280 -6.149 -4.443 1.00 0.00 C ATOM 602 CZ TYR A 38 -0.836 -4.891 -4.347 1.00 0.00 C ATOM 603 OH TYR A 38 -1.602 -4.400 -5.378 1.00 0.00 O ATOM 0 H TYR A 38 2.469 -7.505 0.936 1.00 0.00 H new ATOM 0 HA TYR A 38 0.046 -6.083 0.429 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.193 -5.681 -0.748 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.106 -7.282 -1.456 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.266 -4.033 -1.288 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.914 -7.629 -3.481 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.069 -3.142 -3.146 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.437 -6.745 -5.330 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.459 -4.874 -5.403 1.00 0.00 H new ATOM 613 N TRP A 39 0.131 -9.285 -0.086 1.00 0.00 N ATOM 614 CA TRP A 39 -0.630 -10.469 -0.468 1.00 0.00 C ATOM 615 C TRP A 39 -1.383 -11.036 0.728 1.00 0.00 C ATOM 616 O TRP A 39 -2.311 -11.829 0.568 1.00 0.00 O ATOM 617 CB TRP A 39 0.301 -11.534 -1.043 1.00 0.00 C ATOM 618 CG TRP A 39 1.218 -10.997 -2.093 1.00 0.00 C ATOM 619 CD1 TRP A 39 2.574 -10.875 -2.008 1.00 0.00 C ATOM 620 CD2 TRP A 39 0.844 -10.479 -3.373 1.00 0.00 C ATOM 621 NE1 TRP A 39 3.065 -10.330 -3.164 1.00 0.00 N ATOM 622 CE2 TRP A 39 2.025 -10.076 -4.018 1.00 0.00 C ATOM 623 CE3 TRP A 39 -0.376 -10.324 -4.038 1.00 0.00 C ATOM 624 CZ2 TRP A 39 2.026 -9.525 -5.295 1.00 0.00 C ATOM 625 CZ3 TRP A 39 -0.375 -9.775 -5.306 1.00 0.00 C ATOM 626 CH2 TRP A 39 0.820 -9.381 -5.923 1.00 0.00 C ATOM 0 H TRP A 39 1.003 -9.490 0.401 1.00 0.00 H new ATOM 0 HA TRP A 39 -1.353 -10.176 -1.229 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.893 -11.966 -0.236 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -0.296 -12.341 -1.467 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.171 -11.165 -1.156 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.049 -10.143 -3.358 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -1.301 -10.627 -3.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.946 -9.222 -5.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -1.311 -9.647 -5.830 1.00 0.00 H new ATOM 0 HH2 TRP A 39 0.788 -8.955 -6.915 1.00 0.00 H new ATOM 637 N MET A 40 -0.944 -10.650 1.928 1.00 0.00 N ATOM 638 CA MET A 40 -1.618 -11.019 3.163 1.00 0.00 C ATOM 639 C MET A 40 -3.092 -10.651 3.075 1.00 0.00 C ATOM 640 O MET A 40 -3.972 -11.440 3.420 1.00 0.00 O ATOM 641 CB MET A 40 -0.968 -10.292 4.335 1.00 0.00 C ATOM 642 CG MET A 40 -1.199 -10.970 5.664 1.00 0.00 C ATOM 643 SD MET A 40 -0.296 -10.171 7.000 1.00 0.00 S ATOM 644 CE MET A 40 -0.845 -8.481 6.796 1.00 0.00 C ATOM 0 H MET A 40 -0.113 -10.074 2.065 1.00 0.00 H new ATOM 0 HA MET A 40 -1.531 -12.095 3.316 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.104 -10.216 4.156 1.00 0.00 H new ATOM 0 HB3 MET A 40 -1.356 -9.275 4.382 1.00 0.00 H new ATOM 0 HG2 MET A 40 -2.265 -10.963 5.893 1.00 0.00 H new ATOM 0 HG3 MET A 40 -0.894 -12.014 5.595 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.566 -7.899 7.675 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.376 -8.050 5.912 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.928 -8.462 6.677 1.00 0.00 H new ATOM 654 N VAL A 41 -3.343 -9.437 2.612 1.00 0.00 N ATOM 655 CA VAL A 41 -4.682 -9.024 2.248 1.00 0.00 C ATOM 656 C VAL A 41 -4.911 -9.373 0.787 1.00 0.00 C ATOM 657 O VAL A 41 -4.040 -9.130 -0.053 1.00 0.00 O ATOM 658 CB VAL A 41 -4.889 -7.505 2.462 1.00 0.00 C ATOM 659 CG1 VAL A 41 -3.862 -6.689 1.690 1.00 0.00 C ATOM 660 CG2 VAL A 41 -6.302 -7.094 2.077 1.00 0.00 C ATOM 0 H VAL A 41 -2.630 -8.719 2.480 1.00 0.00 H new ATOM 0 HA VAL A 41 -5.396 -9.544 2.886 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.747 -7.298 3.523 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.037 -5.627 1.863 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.860 -6.952 2.028 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.953 -6.903 0.625 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.425 -6.023 2.235 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.475 -7.328 1.027 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.019 -7.637 2.693 1.00 0.00 H new ATOM 670 N ASP A 42 -6.061 -9.966 0.485 1.00 0.00 N ATOM 671 CA ASP A 42 -6.396 -10.300 -0.873 1.00 0.00 C ATOM 672 C ASP A 42 -6.413 -9.049 -1.719 1.00 0.00 C ATOM 673 O ASP A 42 -6.824 -7.975 -1.269 1.00 0.00 O ATOM 674 CB ASP A 42 -7.733 -11.020 -0.942 1.00 0.00 C ATOM 675 CG ASP A 42 -8.732 -10.544 0.088 1.00 0.00 C ATOM 676 OD1 ASP A 42 -8.554 -10.854 1.287 1.00 0.00 O ATOM 677 OD2 ASP A 42 -9.707 -9.869 -0.293 1.00 0.00 O ATOM 0 H ASP A 42 -6.771 -10.221 1.172 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.637 -10.977 -1.264 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -8.158 -10.885 -1.937 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -7.568 -12.089 -0.808 1.00 0.00 H new ATOM 682 N ASP A 43 -5.959 -9.191 -2.939 1.00 0.00 N ATOM 683 CA ASP A 43 -5.639 -8.034 -3.745 1.00 0.00 C ATOM 684 C ASP A 43 -6.870 -7.451 -4.411 1.00 0.00 C ATOM 685 O ASP A 43 -7.325 -7.923 -5.453 1.00 0.00 O ATOM 686 CB ASP A 43 -4.575 -8.371 -4.785 1.00 0.00 C ATOM 687 CG ASP A 43 -4.070 -7.136 -5.497 1.00 0.00 C ATOM 688 OD1 ASP A 43 -3.733 -6.151 -4.805 1.00 0.00 O ATOM 689 OD2 ASP A 43 -4.008 -7.147 -6.744 1.00 0.00 O ATOM 0 H ASP A 43 -5.802 -10.089 -3.396 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.239 -7.275 -3.073 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.740 -8.877 -4.299 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -4.989 -9.067 -5.515 1.00 0.00 H new ATOM 694 N ASP A 44 -7.405 -6.423 -3.778 1.00 0.00 N ATOM 695 CA ASP A 44 -8.457 -5.617 -4.362 1.00 0.00 C ATOM 696 C ASP A 44 -7.851 -4.316 -4.847 1.00 0.00 C ATOM 697 O ASP A 44 -7.563 -3.425 -4.047 1.00 0.00 O ATOM 698 CB ASP A 44 -9.556 -5.333 -3.334 1.00 0.00 C ATOM 699 CG ASP A 44 -10.783 -4.695 -3.956 1.00 0.00 C ATOM 700 OD1 ASP A 44 -10.776 -3.469 -4.183 1.00 0.00 O ATOM 701 OD2 ASP A 44 -11.765 -5.423 -4.221 1.00 0.00 O ATOM 0 H ASP A 44 -7.121 -6.125 -2.845 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.908 -6.156 -5.195 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -9.843 -6.265 -2.847 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -9.162 -4.676 -2.559 1.00 0.00 H new ATOM 706 N PRO A 45 -7.611 -4.203 -6.156 1.00 0.00 N ATOM 707 CA PRO A 45 -6.960 -3.035 -6.745 1.00 0.00 C ATOM 708 C PRO A 45 -7.724 -1.745 -6.481 1.00 0.00 C ATOM 709 O PRO A 45 -7.137 -0.668 -6.444 1.00 0.00 O ATOM 710 CB PRO A 45 -6.932 -3.355 -8.238 1.00 0.00 C ATOM 711 CG PRO A 45 -7.067 -4.831 -8.315 1.00 0.00 C ATOM 712 CD PRO A 45 -7.951 -5.206 -7.174 1.00 0.00 C ATOM 0 HA PRO A 45 -5.972 -2.863 -6.318 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -7.746 -2.856 -8.764 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -6.002 -3.019 -8.697 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.502 -5.137 -9.266 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -6.096 -5.319 -8.237 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -9.005 -5.163 -7.448 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.753 -6.220 -6.825 1.00 0.00 H new ATOM 720 N LEU A 46 -9.028 -1.858 -6.265 1.00 0.00 N ATOM 721 CA LEU A 46 -9.847 -0.687 -6.008 1.00 0.00 C ATOM 722 C LEU A 46 -9.609 -0.193 -4.581 1.00 0.00 C ATOM 723 O LEU A 46 -9.499 1.007 -4.343 1.00 0.00 O ATOM 724 CB LEU A 46 -11.325 -1.028 -6.233 1.00 0.00 C ATOM 725 CG LEU A 46 -12.229 0.134 -6.664 1.00 0.00 C ATOM 726 CD1 LEU A 46 -12.464 1.111 -5.525 1.00 0.00 C ATOM 727 CD2 LEU A 46 -11.629 0.852 -7.861 1.00 0.00 C ATOM 0 H LEU A 46 -9.536 -2.743 -6.263 1.00 0.00 H new ATOM 0 HA LEU A 46 -9.571 0.111 -6.697 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.385 -1.809 -6.991 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.724 -1.449 -5.310 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.195 -0.283 -6.947 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -13.109 1.921 -5.867 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.943 0.593 -4.694 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.510 1.522 -5.195 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -12.281 1.674 -8.156 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -10.647 1.244 -7.595 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -11.528 0.153 -8.691 1.00 0.00 H new ATOM 739 N TRP A 47 -9.470 -1.127 -3.643 1.00 0.00 N ATOM 740 CA TRP A 47 -9.164 -0.772 -2.263 1.00 0.00 C ATOM 741 C TRP A 47 -7.705 -0.377 -2.125 1.00 0.00 C ATOM 742 O TRP A 47 -7.378 0.549 -1.389 1.00 0.00 O ATOM 743 CB TRP A 47 -9.490 -1.913 -1.301 1.00 0.00 C ATOM 744 CG TRP A 47 -9.124 -1.589 0.119 1.00 0.00 C ATOM 745 CD1 TRP A 47 -9.704 -0.650 0.922 1.00 0.00 C ATOM 746 CD2 TRP A 47 -8.083 -2.185 0.892 1.00 0.00 C ATOM 747 NE1 TRP A 47 -9.097 -0.641 2.153 1.00 0.00 N ATOM 748 CE2 TRP A 47 -8.096 -1.576 2.161 1.00 0.00 C ATOM 749 CE3 TRP A 47 -7.146 -3.181 0.636 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -7.206 -1.935 3.170 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -6.259 -3.536 1.634 1.00 0.00 C ATOM 752 CH2 TRP A 47 -6.295 -2.915 2.887 1.00 0.00 C ATOM 0 H TRP A 47 -9.564 -2.128 -3.813 1.00 0.00 H new ATOM 0 HA TRP A 47 -9.791 0.080 -1.999 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -10.555 -2.138 -1.356 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -8.958 -2.811 -1.614 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -10.522 -0.007 0.631 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -9.350 -0.036 2.935 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -7.113 -3.669 -0.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.234 -1.458 4.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.526 -4.306 1.444 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -5.589 -3.216 3.647 1.00 0.00 H new ATOM 763 N LYS A 48 -6.827 -1.071 -2.836 1.00 0.00 N ATOM 764 CA LYS A 48 -5.416 -0.715 -2.831 1.00 0.00 C ATOM 765 C LYS A 48 -5.231 0.685 -3.410 1.00 0.00 C ATOM 766 O LYS A 48 -4.369 1.431 -2.966 1.00 0.00 O ATOM 767 CB LYS A 48 -4.573 -1.736 -3.609 1.00 0.00 C ATOM 768 CG LYS A 48 -3.957 -2.837 -2.752 1.00 0.00 C ATOM 769 CD LYS A 48 -5.009 -3.709 -2.095 1.00 0.00 C ATOM 770 CE LYS A 48 -4.382 -4.875 -1.332 1.00 0.00 C ATOM 771 NZ LYS A 48 -3.485 -5.703 -2.193 1.00 0.00 N ATOM 0 H LYS A 48 -7.064 -1.875 -3.417 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.068 -0.724 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.199 -2.196 -4.374 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.773 -1.207 -4.127 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.309 -3.457 -3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.328 -2.388 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.606 -3.106 -1.411 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.688 -4.095 -2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.814 -4.488 -0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.172 -5.505 -0.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.437 -6.671 -1.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.861 -5.728 -3.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.532 -5.287 -2.202 1.00 0.00 H new ATOM 785 N LYS A 49 -6.074 1.054 -4.375 1.00 0.00 N ATOM 786 CA LYS A 49 -6.031 2.397 -4.934 1.00 0.00 C ATOM 787 C LYS A 49 -6.653 3.402 -3.976 1.00 0.00 C ATOM 788 O LYS A 49 -6.121 4.494 -3.779 1.00 0.00 O ATOM 789 CB LYS A 49 -6.783 2.461 -6.264 1.00 0.00 C ATOM 790 CG LYS A 49 -5.988 2.000 -7.457 1.00 0.00 C ATOM 791 CD LYS A 49 -6.842 2.062 -8.707 1.00 0.00 C ATOM 792 CE LYS A 49 -6.503 0.932 -9.647 1.00 0.00 C ATOM 793 NZ LYS A 49 -5.172 1.116 -10.281 1.00 0.00 N ATOM 0 H LYS A 49 -6.786 0.446 -4.779 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.982 2.646 -5.096 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.684 1.852 -6.187 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -7.106 3.488 -6.434 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.105 2.627 -7.579 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.636 0.981 -7.298 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.896 2.010 -8.435 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.689 3.017 -9.210 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.517 -0.011 -9.100 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.267 0.863 -10.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.978 0.318 -10.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.166 2.003 -10.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.439 1.156 -9.544 1.00 0.00 H new ATOM 807 N GLU A 50 -7.766 3.009 -3.362 1.00 0.00 N ATOM 808 CA GLU A 50 -8.472 3.863 -2.411 1.00 0.00 C ATOM 809 C GLU A 50 -7.599 4.194 -1.218 1.00 0.00 C ATOM 810 O GLU A 50 -7.479 5.354 -0.823 1.00 0.00 O ATOM 811 CB GLU A 50 -9.749 3.196 -1.907 1.00 0.00 C ATOM 812 CG GLU A 50 -10.973 3.438 -2.773 1.00 0.00 C ATOM 813 CD GLU A 50 -12.254 3.113 -2.034 1.00 0.00 C ATOM 814 OE1 GLU A 50 -12.577 3.828 -1.063 1.00 0.00 O ATOM 815 OE2 GLU A 50 -12.935 2.134 -2.397 1.00 0.00 O ATOM 0 H GLU A 50 -8.201 2.098 -3.508 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.727 4.780 -2.943 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.578 2.122 -1.835 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.957 3.554 -0.899 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.992 4.480 -3.094 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.908 2.828 -3.674 1.00 0.00 H new ATOM 822 N MET A 51 -6.980 3.171 -0.655 1.00 0.00 N ATOM 823 CA MET A 51 -6.216 3.335 0.562 1.00 0.00 C ATOM 824 C MET A 51 -4.891 4.023 0.251 1.00 0.00 C ATOM 825 O MET A 51 -4.334 4.726 1.090 1.00 0.00 O ATOM 826 CB MET A 51 -5.997 1.976 1.246 1.00 0.00 C ATOM 827 CG MET A 51 -4.880 1.134 0.647 1.00 0.00 C ATOM 828 SD MET A 51 -3.307 1.417 1.461 1.00 0.00 S ATOM 829 CE MET A 51 -3.766 0.920 3.109 1.00 0.00 C ATOM 0 H MET A 51 -6.993 2.220 -1.023 1.00 0.00 H new ATOM 0 HA MET A 51 -6.773 3.965 1.255 1.00 0.00 H new ATOM 0 HB2 MET A 51 -5.779 2.146 2.300 1.00 0.00 H new ATOM 0 HB3 MET A 51 -6.926 1.408 1.200 1.00 0.00 H new ATOM 0 HG2 MET A 51 -5.142 0.079 0.723 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.784 1.363 -0.414 1.00 0.00 H new ATOM 0 HE1 MET A 51 -2.869 0.683 3.681 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.304 1.732 3.597 1.00 0.00 H new ATOM 0 HE3 MET A 51 -4.407 0.040 3.058 1.00 0.00 H new ATOM 839 N PHE A 52 -4.406 3.837 -0.976 1.00 0.00 N ATOM 840 CA PHE A 52 -3.162 4.461 -1.401 1.00 0.00 C ATOM 841 C PHE A 52 -3.367 5.946 -1.660 1.00 0.00 C ATOM 842 O PHE A 52 -2.525 6.765 -1.300 1.00 0.00 O ATOM 843 CB PHE A 52 -2.634 3.779 -2.663 1.00 0.00 C ATOM 844 CG PHE A 52 -1.342 4.351 -3.174 1.00 0.00 C ATOM 845 CD1 PHE A 52 -0.232 4.440 -2.350 1.00 0.00 C ATOM 846 CD2 PHE A 52 -1.240 4.801 -4.481 1.00 0.00 C ATOM 847 CE1 PHE A 52 0.954 4.967 -2.821 1.00 0.00 C ATOM 848 CE2 PHE A 52 -0.056 5.328 -4.956 1.00 0.00 C ATOM 849 CZ PHE A 52 1.043 5.412 -4.124 1.00 0.00 C ATOM 0 H PHE A 52 -4.856 3.261 -1.688 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.430 4.346 -0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.493 2.718 -2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.388 3.855 -3.447 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.295 4.094 -1.329 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.097 4.739 -5.135 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.813 5.031 -2.169 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.011 5.674 -5.977 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.970 5.825 -4.493 1.00 0.00 H new ATOM 859 N GLU A 53 -4.504 6.303 -2.244 1.00 0.00 N ATOM 860 CA GLU A 53 -4.816 7.707 -2.472 1.00 0.00 C ATOM 861 C GLU A 53 -5.170 8.373 -1.156 1.00 0.00 C ATOM 862 O GLU A 53 -5.044 9.590 -1.006 1.00 0.00 O ATOM 863 CB GLU A 53 -5.945 7.864 -3.485 1.00 0.00 C ATOM 864 CG GLU A 53 -5.583 7.352 -4.854 1.00 0.00 C ATOM 865 CD GLU A 53 -6.607 7.708 -5.908 1.00 0.00 C ATOM 866 OE1 GLU A 53 -7.694 7.101 -5.917 1.00 0.00 O ATOM 867 OE2 GLU A 53 -6.322 8.594 -6.743 1.00 0.00 O ATOM 0 H GLU A 53 -5.217 5.648 -2.565 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.936 8.196 -2.889 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.825 7.331 -3.125 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.217 8.917 -3.557 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.615 7.760 -5.144 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.473 6.268 -4.813 1.00 0.00 H new ATOM 874 N LYS A 54 -5.596 7.562 -0.197 1.00 0.00 N ATOM 875 CA LYS A 54 -5.811 8.037 1.155 1.00 0.00 C ATOM 876 C LYS A 54 -4.475 8.272 1.825 1.00 0.00 C ATOM 877 O LYS A 54 -4.287 9.234 2.557 1.00 0.00 O ATOM 878 CB LYS A 54 -6.584 7.017 1.978 1.00 0.00 C ATOM 879 CG LYS A 54 -6.930 7.512 3.365 1.00 0.00 C ATOM 880 CD LYS A 54 -8.305 8.146 3.371 1.00 0.00 C ATOM 881 CE LYS A 54 -8.746 8.515 4.774 1.00 0.00 C ATOM 882 NZ LYS A 54 -10.153 8.989 4.810 1.00 0.00 N ATOM 0 H LYS A 54 -5.799 6.572 -0.335 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.385 8.962 1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.503 6.756 1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.994 6.104 2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -6.902 6.683 4.072 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -6.187 8.237 3.695 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.297 9.039 2.745 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -9.026 7.456 2.933 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -8.639 7.649 5.427 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -8.091 9.293 5.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.413 9.230 5.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.251 9.831 4.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.781 8.238 4.460 1.00 0.00 H new ATOM 896 N TYR A 55 -3.538 7.391 1.546 1.00 0.00 N ATOM 897 CA TYR A 55 -2.230 7.470 2.159 1.00 0.00 C ATOM 898 C TYR A 55 -1.444 8.639 1.595 1.00 0.00 C ATOM 899 O TYR A 55 -0.518 9.141 2.222 1.00 0.00 O ATOM 900 CB TYR A 55 -1.475 6.157 1.940 1.00 0.00 C ATOM 901 CG TYR A 55 -0.015 6.203 2.335 1.00 0.00 C ATOM 902 CD1 TYR A 55 0.371 6.258 3.667 1.00 0.00 C ATOM 903 CD2 TYR A 55 0.979 6.199 1.362 1.00 0.00 C ATOM 904 CE1 TYR A 55 1.707 6.308 4.019 1.00 0.00 C ATOM 905 CE2 TYR A 55 2.313 6.250 1.706 1.00 0.00 C ATOM 906 CZ TYR A 55 2.673 6.303 3.034 1.00 0.00 C ATOM 907 OH TYR A 55 4.003 6.356 3.374 1.00 0.00 O ATOM 0 H TYR A 55 -3.658 6.612 0.899 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.352 7.632 3.230 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.968 5.369 2.509 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -1.546 5.882 0.888 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -0.383 6.262 4.440 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.701 6.155 0.319 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.993 6.351 5.060 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.072 6.248 0.938 1.00 0.00 H new ATOM 0 HH TYR A 55 4.528 6.644 2.598 1.00 0.00 H new ATOM 917 N LEU A 56 -1.809 9.064 0.405 1.00 0.00 N ATOM 918 CA LEU A 56 -1.129 10.168 -0.230 1.00 0.00 C ATOM 919 C LEU A 56 -1.758 11.506 0.129 1.00 0.00 C ATOM 920 O LEU A 56 -1.055 12.512 0.255 1.00 0.00 O ATOM 921 CB LEU A 56 -1.136 9.986 -1.745 1.00 0.00 C ATOM 922 CG LEU A 56 -0.471 8.712 -2.264 1.00 0.00 C ATOM 923 CD1 LEU A 56 -0.418 8.726 -3.784 1.00 0.00 C ATOM 924 CD2 LEU A 56 0.922 8.554 -1.676 1.00 0.00 C ATOM 0 H LEU A 56 -2.571 8.662 -0.140 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.102 10.173 0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.170 10.000 -2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.638 10.844 -2.198 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.068 7.857 -1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.058 7.812 -4.140 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.431 8.786 -4.183 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.156 9.589 -4.120 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.377 7.641 -2.059 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.535 9.410 -1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.854 8.498 -0.590 1.00 0.00 H new ATOM 936 N SER A 57 -3.068 11.519 0.311 1.00 0.00 N ATOM 937 CA SER A 57 -3.772 12.759 0.589 1.00 0.00 C ATOM 938 C SER A 57 -3.966 12.947 2.090 1.00 0.00 C ATOM 939 O SER A 57 -3.592 13.978 2.652 1.00 0.00 O ATOM 940 CB SER A 57 -5.108 12.775 -0.144 1.00 0.00 C ATOM 941 OG SER A 57 -5.754 14.031 -0.021 1.00 0.00 O ATOM 0 H SER A 57 -3.662 10.691 0.272 1.00 0.00 H new ATOM 0 HA SER A 57 -3.170 13.593 0.228 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.948 12.549 -1.198 1.00 0.00 H new ATOM 0 HB3 SER A 57 -5.753 11.992 0.256 1.00 0.00 H new ATOM 0 HG SER A 57 -6.607 14.009 -0.503 1.00 0.00 H new ATOM 947 N ASN A 58 -4.540 11.941 2.736 1.00 0.00 N ATOM 948 CA ASN A 58 -4.761 11.979 4.178 1.00 0.00 C ATOM 949 C ASN A 58 -3.454 11.752 4.909 1.00 0.00 C ATOM 950 O ASN A 58 -3.063 12.547 5.768 1.00 0.00 O ATOM 951 CB ASN A 58 -5.748 10.891 4.597 1.00 0.00 C ATOM 952 CG ASN A 58 -6.359 11.139 5.965 1.00 0.00 C ATOM 953 OD1 ASN A 58 -6.548 12.401 6.323 1.00 0.00 O flip ATOM 954 ND2 ASN A 58 -6.669 10.198 6.696 1.00 0.00 N flip ATOM 0 H ASN A 58 -4.862 11.085 2.284 1.00 0.00 H new ATOM 0 HA ASN A 58 -5.167 12.958 4.433 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -6.545 10.826 3.856 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -5.238 9.928 4.602 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -6.509 9.239 6.388 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -7.086 10.378 7.610 1.00 0.00 H new ATOM 961 N ARG A 59 -2.790 10.654 4.551 1.00 0.00 N ATOM 962 CA ARG A 59 -1.519 10.261 5.165 1.00 0.00 C ATOM 963 C ARG A 59 -1.714 9.962 6.650 1.00 0.00 C ATOM 964 O ARG A 59 -2.524 9.067 6.966 1.00 0.00 O ATOM 965 CB ARG A 59 -0.441 11.344 4.968 1.00 0.00 C ATOM 966 CG ARG A 59 -0.229 11.722 3.511 1.00 0.00 C ATOM 967 CD ARG A 59 1.034 12.540 3.294 1.00 0.00 C ATOM 968 NE ARG A 59 1.244 12.822 1.871 1.00 0.00 N ATOM 969 CZ ARG A 59 2.414 13.140 1.327 1.00 0.00 C ATOM 970 NH1 ARG A 59 3.513 13.193 2.064 1.00 0.00 N ATOM 971 NH2 ARG A 59 2.487 13.389 0.028 1.00 0.00 N ATOM 972 OXT ARG A 59 -1.049 10.600 7.494 1.00 0.00 O ATOM 0 H ARG A 59 -3.116 10.012 3.829 1.00 0.00 H new ATOM 0 HA ARG A 59 -1.174 9.355 4.668 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.723 12.234 5.530 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.501 10.989 5.385 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.177 10.815 2.909 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.090 12.290 3.159 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.963 13.477 3.847 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.893 12.000 3.691 1.00 0.00 H new ATOM 0 HE ARG A 59 0.434 12.770 1.254 1.00 0.00 H new ATOM 0 HH11 ARG A 59 3.468 12.988 3.062 1.00 0.00 H new ATOM 0 HH12 ARG A 59 4.404 13.438 1.633 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.648 13.336 -0.549 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.382 13.634 -0.395 1.00 0.00 H new TER 986 ARG A 59