USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 412 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 44 THR OG1 : rot 180:sc= -1.2 USER MOD Set 1.2: A 53 THR OG1 : rot 84:sc= 0.00938 USER MOD Set 2.1: A 8 ASN : amide:sc= -0.0938 K(o=-0.094,f=-2.2!) USER MOD Set 2.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 42:sc= -0.549 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.086) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc=-0.00478 X(o=-0.0048,f=-0.19) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 37 ASN : amide:sc= -0.085 K(o=-0.085,f=-3.8!) USER MOD Single : A 45 TYR OH : rot 180:sc= -1.04 USER MOD Single : A 49 THR OG1 : rot -43:sc= 0.929 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -170:sc= -3.14! USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 8.928 2.290 2.927 1.00 0.00 N ATOM 32 CA PHE A 3 7.817 2.716 2.022 1.00 0.00 C ATOM 33 C PHE A 3 6.554 3.007 2.838 1.00 0.00 C ATOM 34 O PHE A 3 6.559 2.920 4.052 1.00 0.00 O ATOM 35 CB PHE A 3 7.598 1.530 1.081 1.00 0.00 C ATOM 36 CG PHE A 3 8.824 1.344 0.218 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.289 2.403 -0.572 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.498 0.115 0.210 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.427 2.233 -1.370 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.635 -0.053 -0.589 1.00 0.00 C ATOM 41 CZ PHE A 3 11.100 1.006 -1.379 1.00 0.00 C ATOM 0 HA PHE A 3 8.052 3.628 1.474 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.404 0.625 1.657 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.722 1.704 0.456 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.770 3.350 -0.566 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.140 -0.702 0.820 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.786 3.050 -1.979 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.154 -1.000 -0.596 1.00 0.00 H new ATOM 0 HZ PHE A 3 11.978 0.876 -1.995 1.00 0.00 H new ATOM 51 N LYS A 4 5.476 3.359 2.182 1.00 0.00 N ATOM 52 CA LYS A 4 4.211 3.665 2.919 1.00 0.00 C ATOM 53 C LYS A 4 2.992 3.414 2.027 1.00 0.00 C ATOM 54 O LYS A 4 3.049 3.583 0.826 1.00 0.00 O ATOM 55 CB LYS A 4 4.310 5.151 3.268 1.00 0.00 C ATOM 56 CG LYS A 4 3.496 5.441 4.530 1.00 0.00 C ATOM 57 CD LYS A 4 3.299 6.953 4.674 1.00 0.00 C ATOM 58 CE LYS A 4 1.892 7.336 4.207 1.00 0.00 C ATOM 59 NZ LYS A 4 1.467 8.428 5.127 1.00 0.00 N ATOM 0 H LYS A 4 5.417 3.448 1.168 1.00 0.00 H new ATOM 0 HA LYS A 4 4.092 3.037 3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.352 5.429 3.424 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.940 5.754 2.439 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.529 4.941 4.475 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.010 5.045 5.406 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.442 7.251 5.713 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.046 7.485 4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.898 7.673 3.170 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.212 6.486 4.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.510 8.745 4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.465 8.076 6.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.129 9.226 5.048 1.00 0.00 H new ATOM 73 N LEU A 5 1.887 3.028 2.614 1.00 0.00 N ATOM 74 CA LEU A 5 0.646 2.781 1.817 1.00 0.00 C ATOM 75 C LEU A 5 -0.584 3.104 2.667 1.00 0.00 C ATOM 76 O LEU A 5 -0.644 2.771 3.836 1.00 0.00 O ATOM 77 CB LEU A 5 0.668 1.289 1.459 1.00 0.00 C ATOM 78 CG LEU A 5 -0.112 1.056 0.150 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.715 0.194 -0.810 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.432 0.339 0.458 1.00 0.00 C ATOM 0 H LEU A 5 1.791 2.872 3.617 1.00 0.00 H new ATOM 0 HA LEU A 5 0.604 3.404 0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.697 0.948 1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.225 0.705 2.266 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.315 2.021 -0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.155 0.036 -1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.653 0.701 -1.038 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.927 -0.768 -0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.982 0.175 -0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.223 -0.621 0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.031 0.952 1.132 1.00 0.00 H new ATOM 92 N ILE A 6 -1.561 3.752 2.089 1.00 0.00 N ATOM 93 CA ILE A 6 -2.791 4.105 2.859 1.00 0.00 C ATOM 94 C ILE A 6 -3.970 3.246 2.388 1.00 0.00 C ATOM 95 O ILE A 6 -4.205 3.094 1.204 1.00 0.00 O ATOM 96 CB ILE A 6 -3.025 5.588 2.553 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.832 6.408 3.076 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.321 6.070 3.219 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.710 6.267 4.599 1.00 0.00 C ATOM 0 H ILE A 6 -1.560 4.053 1.114 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.688 3.926 3.929 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.117 5.722 1.475 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.913 6.069 2.599 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.960 7.457 2.811 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.475 7.125 2.994 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.163 5.491 2.839 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.247 5.937 4.298 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.861 6.853 4.952 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.623 6.629 5.072 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.559 5.219 4.856 1.00 0.00 H new ATOM 111 N ILE A 7 -4.708 2.686 3.312 1.00 0.00 N ATOM 112 CA ILE A 7 -5.874 1.832 2.934 1.00 0.00 C ATOM 113 C ILE A 7 -7.128 2.697 2.772 1.00 0.00 C ATOM 114 O ILE A 7 -7.596 3.309 3.714 1.00 0.00 O ATOM 115 CB ILE A 7 -6.043 0.846 4.096 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.764 0.020 4.260 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.216 -0.096 3.808 1.00 0.00 C ATOM 118 CD1 ILE A 7 -4.813 -0.740 5.587 1.00 0.00 C ATOM 0 H ILE A 7 -4.553 2.784 4.315 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.719 1.316 1.987 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.239 1.404 5.012 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.662 -0.681 3.431 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.891 0.673 4.235 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.333 -0.795 4.636 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.130 0.486 3.693 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.021 -0.650 2.890 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.903 -1.328 5.703 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.894 -0.030 6.410 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.677 -1.404 5.594 1.00 0.00 H new ATOM 130 N ASN A 8 -7.675 2.745 1.584 1.00 0.00 N ATOM 131 CA ASN A 8 -8.903 3.563 1.352 1.00 0.00 C ATOM 132 C ASN A 8 -10.111 2.645 1.158 1.00 0.00 C ATOM 133 O ASN A 8 -10.838 2.754 0.188 1.00 0.00 O ATOM 134 CB ASN A 8 -8.619 4.359 0.076 1.00 0.00 C ATOM 135 CG ASN A 8 -7.868 5.650 0.422 1.00 0.00 C ATOM 136 OD1 ASN A 8 -7.760 6.020 1.576 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.341 6.358 -0.539 1.00 0.00 N ATOM 0 H ASN A 8 -7.323 2.252 0.763 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.131 4.218 2.193 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.027 3.758 -0.614 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.554 4.597 -0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.840 7.219 -0.322 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.430 6.050 -1.507 1.00 0.00 H new ATOM 144 N GLY A 9 -10.325 1.739 2.078 1.00 0.00 N ATOM 145 CA GLY A 9 -11.481 0.804 1.961 1.00 0.00 C ATOM 146 C GLY A 9 -12.747 1.490 2.472 1.00 0.00 C ATOM 147 O GLY A 9 -12.707 2.280 3.396 1.00 0.00 O ATOM 0 H GLY A 9 -9.746 1.607 2.907 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.613 0.501 0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.289 -0.102 2.536 1.00 0.00 H new ATOM 151 N LYS A 10 -13.874 1.195 1.871 1.00 0.00 N ATOM 152 CA LYS A 10 -15.157 1.827 2.306 1.00 0.00 C ATOM 153 C LYS A 10 -15.401 1.584 3.800 1.00 0.00 C ATOM 154 O LYS A 10 -15.980 2.407 4.484 1.00 0.00 O ATOM 155 CB LYS A 10 -16.245 1.146 1.472 1.00 0.00 C ATOM 156 CG LYS A 10 -16.038 1.479 -0.007 1.00 0.00 C ATOM 157 CD LYS A 10 -17.224 0.954 -0.819 1.00 0.00 C ATOM 158 CE LYS A 10 -18.290 2.046 -0.932 1.00 0.00 C ATOM 159 NZ LYS A 10 -19.041 1.724 -2.177 1.00 0.00 N ATOM 0 H LYS A 10 -13.960 0.540 1.094 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.145 2.907 2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.210 0.067 1.621 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.230 1.481 1.797 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.942 2.557 -0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.111 1.031 -0.365 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.892 0.651 -1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.644 0.070 -0.339 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -18.948 2.047 -0.063 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -17.837 3.036 -0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -19.791 2.430 -2.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.390 1.738 -2.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.467 0.779 -2.091 1.00 0.00 H new ATOM 173 N THR A 11 -14.963 0.458 4.305 1.00 0.00 N ATOM 174 CA THR A 11 -15.165 0.151 5.753 1.00 0.00 C ATOM 175 C THR A 11 -13.815 0.037 6.468 1.00 0.00 C ATOM 176 O THR A 11 -13.691 0.374 7.630 1.00 0.00 O ATOM 177 CB THR A 11 -15.898 -1.191 5.773 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.057 -1.109 4.956 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.305 -1.532 7.208 1.00 0.00 C ATOM 0 H THR A 11 -14.473 -0.263 3.775 1.00 0.00 H new ATOM 0 HA THR A 11 -15.727 0.932 6.265 1.00 0.00 H new ATOM 0 HB THR A 11 -15.239 -1.970 5.391 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.526 -1.969 4.967 1.00 0.00 H new ATOM 0 HG21 THR A 11 -16.827 -2.489 7.220 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.414 -1.597 7.833 1.00 0.00 H new ATOM 0 HG23 THR A 11 -16.964 -0.754 7.594 1.00 0.00 H new ATOM 187 N LEU A 12 -12.807 -0.440 5.782 1.00 0.00 N ATOM 188 CA LEU A 12 -11.462 -0.582 6.416 1.00 0.00 C ATOM 189 C LEU A 12 -10.508 0.494 5.888 1.00 0.00 C ATOM 190 O LEU A 12 -10.485 0.788 4.708 1.00 0.00 O ATOM 191 CB LEU A 12 -10.979 -1.974 6.008 1.00 0.00 C ATOM 192 CG LEU A 12 -11.895 -3.034 6.623 1.00 0.00 C ATOM 193 CD1 LEU A 12 -11.859 -4.299 5.765 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.413 -3.364 8.037 1.00 0.00 C ATOM 0 H LEU A 12 -12.858 -0.738 4.808 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.502 -0.464 7.499 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.977 -2.066 4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.953 -2.127 6.342 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.915 -2.653 6.665 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.511 -5.054 6.203 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.201 -4.065 4.757 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.839 -4.681 5.723 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.065 -4.119 8.477 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.393 -3.746 7.994 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.438 -2.463 8.649 1.00 0.00 H new ATOM 206 N LYS A 13 -9.722 1.078 6.756 1.00 0.00 N ATOM 207 CA LYS A 13 -8.763 2.136 6.317 1.00 0.00 C ATOM 208 C LYS A 13 -7.535 2.149 7.233 1.00 0.00 C ATOM 209 O LYS A 13 -7.407 1.327 8.121 1.00 0.00 O ATOM 210 CB LYS A 13 -9.538 3.450 6.442 1.00 0.00 C ATOM 211 CG LYS A 13 -10.068 3.869 5.069 1.00 0.00 C ATOM 212 CD LYS A 13 -11.424 4.558 5.232 1.00 0.00 C ATOM 213 CE LYS A 13 -11.757 5.338 3.958 1.00 0.00 C ATOM 214 NZ LYS A 13 -12.413 6.588 4.434 1.00 0.00 N ATOM 0 H LYS A 13 -9.703 0.867 7.754 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.401 1.970 5.302 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.366 3.330 7.141 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.890 4.228 6.846 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.362 4.544 4.585 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.167 2.996 4.424 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.199 3.817 5.430 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.401 5.232 6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.857 5.558 3.383 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.419 4.767 3.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.672 7.177 3.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.270 6.347 4.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.756 7.113 5.046 1.00 0.00 H new ATOM 228 N GLY A 14 -6.636 3.078 7.023 1.00 0.00 N ATOM 229 CA GLY A 14 -5.415 3.153 7.877 1.00 0.00 C ATOM 230 C GLY A 14 -4.173 3.281 6.993 1.00 0.00 C ATOM 231 O GLY A 14 -4.268 3.352 5.782 1.00 0.00 O ATOM 0 H GLY A 14 -6.697 3.789 6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.483 4.007 8.551 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.340 2.261 8.499 1.00 0.00 H new ATOM 235 N GLU A 15 -3.010 3.312 7.593 1.00 0.00 N ATOM 236 CA GLU A 15 -1.750 3.436 6.798 1.00 0.00 C ATOM 237 C GLU A 15 -0.806 2.271 7.118 1.00 0.00 C ATOM 238 O GLU A 15 -1.000 1.555 8.082 1.00 0.00 O ATOM 239 CB GLU A 15 -1.133 4.772 7.232 1.00 0.00 C ATOM 240 CG GLU A 15 -0.870 4.766 8.742 1.00 0.00 C ATOM 241 CD GLU A 15 -0.039 5.993 9.121 1.00 0.00 C ATOM 242 OE1 GLU A 15 1.024 6.164 8.548 1.00 0.00 O ATOM 243 OE2 GLU A 15 -0.479 6.740 9.979 1.00 0.00 O ATOM 0 H GLU A 15 -2.878 3.257 8.603 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.934 3.407 5.724 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.201 4.943 6.694 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.804 5.592 6.975 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.814 4.771 9.286 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.343 3.855 9.026 1.00 0.00 H new ATOM 250 N THR A 16 0.212 2.079 6.315 1.00 0.00 N ATOM 251 CA THR A 16 1.170 0.958 6.574 1.00 0.00 C ATOM 252 C THR A 16 2.491 1.194 5.836 1.00 0.00 C ATOM 253 O THR A 16 2.542 1.904 4.851 1.00 0.00 O ATOM 254 CB THR A 16 0.474 -0.301 6.044 1.00 0.00 C ATOM 255 OG1 THR A 16 1.328 -1.421 6.226 1.00 0.00 O ATOM 256 CG2 THR A 16 0.154 -0.140 4.554 1.00 0.00 C ATOM 0 H THR A 16 0.421 2.647 5.494 1.00 0.00 H new ATOM 0 HA THR A 16 1.415 0.872 7.633 1.00 0.00 H new ATOM 0 HB THR A 16 -0.456 -0.452 6.592 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.885 -2.228 5.890 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.340 -1.040 4.189 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.504 0.717 4.414 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.078 0.017 3.998 1.00 0.00 H new ATOM 264 N THR A 17 3.556 0.596 6.307 1.00 0.00 N ATOM 265 CA THR A 17 4.881 0.771 5.639 1.00 0.00 C ATOM 266 C THR A 17 5.625 -0.563 5.590 1.00 0.00 C ATOM 267 O THR A 17 5.342 -1.466 6.356 1.00 0.00 O ATOM 268 CB THR A 17 5.650 1.765 6.512 1.00 0.00 C ATOM 269 OG1 THR A 17 5.817 1.217 7.812 1.00 0.00 O ATOM 270 CG2 THR A 17 4.880 3.084 6.609 1.00 0.00 C ATOM 0 H THR A 17 3.564 -0.008 7.129 1.00 0.00 H new ATOM 0 HA THR A 17 4.774 1.125 4.614 1.00 0.00 H new ATOM 0 HB THR A 17 6.625 1.955 6.064 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.311 1.851 8.373 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.436 3.785 7.232 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.754 3.506 5.612 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.901 2.902 7.052 1.00 0.00 H new ATOM 278 N THR A 18 6.576 -0.691 4.700 1.00 0.00 N ATOM 279 CA THR A 18 7.342 -1.960 4.602 1.00 0.00 C ATOM 280 C THR A 18 8.806 -1.649 4.232 1.00 0.00 C ATOM 281 O THR A 18 9.120 -0.581 3.742 1.00 0.00 O ATOM 282 CB THR A 18 6.584 -2.782 3.519 1.00 0.00 C ATOM 283 OG1 THR A 18 5.977 -3.902 4.146 1.00 0.00 O ATOM 284 CG2 THR A 18 7.517 -3.287 2.412 1.00 0.00 C ATOM 0 H THR A 18 6.852 0.033 4.037 1.00 0.00 H new ATOM 0 HA THR A 18 7.399 -2.525 5.533 1.00 0.00 H new ATOM 0 HB THR A 18 5.844 -2.128 3.059 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.579 -3.624 4.997 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.941 -3.854 1.681 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.991 -2.438 1.920 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.284 -3.928 2.847 1.00 0.00 H new ATOM 292 N GLU A 19 9.687 -2.591 4.449 1.00 0.00 N ATOM 293 CA GLU A 19 11.122 -2.381 4.099 1.00 0.00 C ATOM 294 C GLU A 19 11.530 -3.383 3.018 1.00 0.00 C ATOM 295 O GLU A 19 11.514 -4.580 3.237 1.00 0.00 O ATOM 296 CB GLU A 19 11.896 -2.638 5.392 1.00 0.00 C ATOM 297 CG GLU A 19 13.367 -2.263 5.188 1.00 0.00 C ATOM 298 CD GLU A 19 14.257 -3.233 5.968 1.00 0.00 C ATOM 299 OE1 GLU A 19 14.024 -4.427 5.872 1.00 0.00 O ATOM 300 OE2 GLU A 19 15.155 -2.765 6.648 1.00 0.00 O ATOM 0 H GLU A 19 9.472 -3.501 4.856 1.00 0.00 H new ATOM 0 HA GLU A 19 11.318 -1.381 3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.470 -2.052 6.206 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.813 -3.687 5.676 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.618 -2.296 4.128 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.542 -1.241 5.525 1.00 0.00 H new ATOM 307 N ALA A 20 11.880 -2.905 1.851 1.00 0.00 N ATOM 308 CA ALA A 20 12.272 -3.833 0.749 1.00 0.00 C ATOM 309 C ALA A 20 13.288 -3.170 -0.184 1.00 0.00 C ATOM 310 O ALA A 20 13.602 -2.003 -0.047 1.00 0.00 O ATOM 311 CB ALA A 20 10.969 -4.117 0.002 1.00 0.00 C ATOM 0 H ALA A 20 11.911 -1.913 1.614 1.00 0.00 H new ATOM 0 HA ALA A 20 12.743 -4.741 1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.166 -4.795 -0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.252 -4.576 0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.558 -3.183 -0.382 1.00 0.00 H new ATOM 317 N VAL A 21 13.800 -3.914 -1.132 1.00 0.00 N ATOM 318 CA VAL A 21 14.801 -3.344 -2.089 1.00 0.00 C ATOM 319 C VAL A 21 14.210 -2.133 -2.823 1.00 0.00 C ATOM 320 O VAL A 21 14.882 -1.145 -3.050 1.00 0.00 O ATOM 321 CB VAL A 21 15.113 -4.477 -3.076 1.00 0.00 C ATOM 322 CG1 VAL A 21 15.701 -5.667 -2.316 1.00 0.00 C ATOM 323 CG2 VAL A 21 13.832 -4.920 -3.798 1.00 0.00 C ATOM 0 H VAL A 21 13.568 -4.895 -1.286 1.00 0.00 H new ATOM 0 HA VAL A 21 15.699 -2.996 -1.579 1.00 0.00 H new ATOM 0 HB VAL A 21 15.831 -4.116 -3.813 1.00 0.00 H new ATOM 0 HG11 VAL A 21 15.923 -6.472 -3.016 1.00 0.00 H new ATOM 0 HG12 VAL A 21 16.618 -5.360 -1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.981 -6.018 -1.576 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.067 -5.724 -4.495 1.00 0.00 H new ATOM 0 HG22 VAL A 21 13.106 -5.275 -3.066 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.413 -4.076 -4.346 1.00 0.00 H new ATOM 333 N ASP A 22 12.957 -2.210 -3.192 1.00 0.00 N ATOM 334 CA ASP A 22 12.306 -1.074 -3.910 1.00 0.00 C ATOM 335 C ASP A 22 10.815 -1.035 -3.570 1.00 0.00 C ATOM 336 O ASP A 22 10.271 -1.979 -3.028 1.00 0.00 O ATOM 337 CB ASP A 22 12.506 -1.367 -5.400 1.00 0.00 C ATOM 338 CG ASP A 22 14.001 -1.430 -5.720 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.658 -0.409 -5.592 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.464 -2.497 -6.087 1.00 0.00 O ATOM 0 H ASP A 22 12.354 -3.016 -3.026 1.00 0.00 H new ATOM 0 HA ASP A 22 12.731 -0.110 -3.629 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.029 -2.311 -5.661 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.029 -0.592 -6.000 1.00 0.00 H new ATOM 345 N ALA A 23 10.153 0.047 -3.886 1.00 0.00 N ATOM 346 CA ALA A 23 8.693 0.149 -3.583 1.00 0.00 C ATOM 347 C ALA A 23 7.915 -0.907 -4.373 1.00 0.00 C ATOM 348 O ALA A 23 6.857 -1.344 -3.960 1.00 0.00 O ATOM 349 CB ALA A 23 8.286 1.558 -4.022 1.00 0.00 C ATOM 0 H ALA A 23 10.559 0.865 -4.341 1.00 0.00 H new ATOM 0 HA ALA A 23 8.480 -0.022 -2.528 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.223 1.706 -3.830 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.862 2.294 -3.462 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.482 1.678 -5.088 1.00 0.00 H new ATOM 355 N ALA A 24 8.432 -1.321 -5.503 1.00 0.00 N ATOM 356 CA ALA A 24 7.725 -2.353 -6.323 1.00 0.00 C ATOM 357 C ALA A 24 7.582 -3.654 -5.527 1.00 0.00 C ATOM 358 O ALA A 24 6.533 -4.270 -5.514 1.00 0.00 O ATOM 359 CB ALA A 24 8.612 -2.572 -7.551 1.00 0.00 C ATOM 0 H ALA A 24 9.314 -0.989 -5.893 1.00 0.00 H new ATOM 0 HA ALA A 24 6.720 -2.036 -6.601 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.156 -3.319 -8.201 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.718 -1.634 -8.095 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.595 -2.920 -7.233 1.00 0.00 H new ATOM 365 N THR A 25 8.631 -4.073 -4.864 1.00 0.00 N ATOM 366 CA THR A 25 8.563 -5.335 -4.065 1.00 0.00 C ATOM 367 C THR A 25 7.727 -5.109 -2.799 1.00 0.00 C ATOM 368 O THR A 25 6.974 -5.972 -2.387 1.00 0.00 O ATOM 369 CB THR A 25 10.025 -5.669 -3.713 1.00 0.00 C ATOM 370 OG1 THR A 25 10.695 -6.118 -4.883 1.00 0.00 O ATOM 371 CG2 THR A 25 10.089 -6.767 -2.639 1.00 0.00 C ATOM 0 H THR A 25 9.532 -3.595 -4.842 1.00 0.00 H new ATOM 0 HA THR A 25 8.090 -6.150 -4.612 1.00 0.00 H new ATOM 0 HB THR A 25 10.506 -4.772 -3.323 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.627 -6.330 -4.665 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.131 -6.987 -2.406 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.580 -6.425 -1.738 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.602 -7.669 -3.011 1.00 0.00 H new ATOM 379 N ALA A 26 7.869 -3.970 -2.170 1.00 0.00 N ATOM 380 CA ALA A 26 7.092 -3.714 -0.922 1.00 0.00 C ATOM 381 C ALA A 26 5.594 -3.733 -1.222 1.00 0.00 C ATOM 382 O ALA A 26 4.885 -4.613 -0.784 1.00 0.00 O ATOM 383 CB ALA A 26 7.516 -2.329 -0.429 1.00 0.00 C ATOM 0 H ALA A 26 8.485 -3.212 -2.465 1.00 0.00 H new ATOM 0 HA ALA A 26 7.286 -4.478 -0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.976 -2.088 0.487 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.588 -2.326 -0.230 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.287 -1.585 -1.192 1.00 0.00 H new ATOM 389 N GLU A 27 5.111 -2.762 -1.970 1.00 0.00 N ATOM 390 CA GLU A 27 3.646 -2.697 -2.310 1.00 0.00 C ATOM 391 C GLU A 27 3.095 -4.079 -2.698 1.00 0.00 C ATOM 392 O GLU A 27 1.945 -4.393 -2.460 1.00 0.00 O ATOM 393 CB GLU A 27 3.549 -1.724 -3.490 1.00 0.00 C ATOM 394 CG GLU A 27 4.370 -2.250 -4.672 1.00 0.00 C ATOM 395 CD GLU A 27 3.471 -3.080 -5.590 1.00 0.00 C ATOM 396 OE1 GLU A 27 2.359 -2.648 -5.846 1.00 0.00 O ATOM 397 OE2 GLU A 27 3.910 -4.134 -6.020 1.00 0.00 O ATOM 0 H GLU A 27 5.673 -2.006 -2.362 1.00 0.00 H new ATOM 0 HA GLU A 27 3.054 -2.368 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.507 -1.601 -3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.914 -0.741 -3.192 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.804 -1.418 -5.226 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.199 -2.858 -4.310 1.00 0.00 H new ATOM 404 N LYS A 28 3.932 -4.909 -3.262 1.00 0.00 N ATOM 405 CA LYS A 28 3.498 -6.292 -3.640 1.00 0.00 C ATOM 406 C LYS A 28 3.100 -7.037 -2.351 1.00 0.00 C ATOM 407 O LYS A 28 2.051 -7.648 -2.274 1.00 0.00 O ATOM 408 CB LYS A 28 4.739 -6.883 -4.374 1.00 0.00 C ATOM 409 CG LYS A 28 5.017 -8.357 -4.030 1.00 0.00 C ATOM 410 CD LYS A 28 6.462 -8.688 -4.412 1.00 0.00 C ATOM 411 CE LYS A 28 6.900 -9.968 -3.697 1.00 0.00 C ATOM 412 NZ LYS A 28 8.296 -10.207 -4.158 1.00 0.00 N ATOM 0 H LYS A 28 4.904 -4.690 -3.480 1.00 0.00 H new ATOM 0 HA LYS A 28 2.626 -6.356 -4.291 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.591 -6.792 -5.450 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.617 -6.288 -4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.858 -8.533 -2.966 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.326 -9.007 -4.567 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.544 -8.816 -5.491 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.120 -7.863 -4.138 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.856 -9.850 -2.614 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.251 -10.805 -3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.519 -11.220 -4.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.390 -9.908 -5.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.955 -9.660 -3.568 1.00 0.00 H new ATOM 426 N VAL A 29 3.923 -6.953 -1.336 1.00 0.00 N ATOM 427 CA VAL A 29 3.591 -7.614 -0.037 1.00 0.00 C ATOM 428 C VAL A 29 2.427 -6.858 0.602 1.00 0.00 C ATOM 429 O VAL A 29 1.596 -7.436 1.276 1.00 0.00 O ATOM 430 CB VAL A 29 4.881 -7.500 0.807 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.583 -7.666 2.307 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.863 -8.589 0.369 1.00 0.00 C ATOM 0 H VAL A 29 4.812 -6.454 -1.351 1.00 0.00 H new ATOM 0 HA VAL A 29 3.287 -8.656 -0.135 1.00 0.00 H new ATOM 0 HB VAL A 29 5.309 -6.510 0.649 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.510 -7.581 2.874 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.889 -6.889 2.628 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.139 -8.646 2.483 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.776 -8.515 0.960 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.411 -9.569 0.521 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.103 -8.460 -0.686 1.00 0.00 H new ATOM 442 N LEU A 30 2.364 -5.569 0.395 1.00 0.00 N ATOM 443 CA LEU A 30 1.249 -4.781 0.989 1.00 0.00 C ATOM 444 C LEU A 30 -0.050 -5.235 0.331 1.00 0.00 C ATOM 445 O LEU A 30 -1.084 -5.305 0.958 1.00 0.00 O ATOM 446 CB LEU A 30 1.558 -3.308 0.669 1.00 0.00 C ATOM 447 CG LEU A 30 2.712 -2.713 1.537 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.147 -2.016 2.768 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.723 -3.763 2.020 1.00 0.00 C ATOM 0 H LEU A 30 3.033 -5.032 -0.157 1.00 0.00 H new ATOM 0 HA LEU A 30 1.147 -4.916 2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.824 -3.221 -0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.656 -2.714 0.820 1.00 0.00 H new ATOM 0 HG LEU A 30 3.232 -2.013 0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.964 -1.607 3.362 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.485 -1.208 2.457 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.587 -2.734 3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.495 -3.277 2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.211 -4.509 2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.182 -4.249 1.159 1.00 0.00 H new ATOM 461 N LYS A 31 0.016 -5.596 -0.929 1.00 0.00 N ATOM 462 CA LYS A 31 -1.200 -6.105 -1.635 1.00 0.00 C ATOM 463 C LYS A 31 -1.689 -7.349 -0.904 1.00 0.00 C ATOM 464 O LYS A 31 -2.863 -7.519 -0.638 1.00 0.00 O ATOM 465 CB LYS A 31 -0.723 -6.493 -3.035 1.00 0.00 C ATOM 466 CG LYS A 31 -1.894 -6.412 -4.023 1.00 0.00 C ATOM 467 CD LYS A 31 -2.821 -7.623 -3.841 1.00 0.00 C ATOM 468 CE LYS A 31 -2.031 -8.923 -4.046 1.00 0.00 C ATOM 469 NZ LYS A 31 -2.793 -9.690 -5.072 1.00 0.00 N ATOM 0 H LYS A 31 0.862 -5.559 -1.498 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.007 -5.373 -1.671 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.080 -5.828 -3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.314 -7.503 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.452 -5.489 -3.863 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.517 -6.383 -5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.261 -7.608 -2.844 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.644 -7.572 -4.553 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.015 -8.717 -4.383 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.950 -9.485 -3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.310 -10.591 -5.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.754 -9.879 -4.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.848 -9.135 -5.950 1.00 0.00 H new ATOM 483 N GLN A 32 -0.767 -8.212 -0.560 1.00 0.00 N ATOM 484 CA GLN A 32 -1.129 -9.455 0.183 1.00 0.00 C ATOM 485 C GLN A 32 -1.875 -9.078 1.469 1.00 0.00 C ATOM 486 O GLN A 32 -2.850 -9.702 1.840 1.00 0.00 O ATOM 487 CB GLN A 32 0.197 -10.134 0.504 1.00 0.00 C ATOM 488 CG GLN A 32 0.486 -11.220 -0.534 1.00 0.00 C ATOM 489 CD GLN A 32 1.479 -12.230 0.045 1.00 0.00 C ATOM 490 OE1 GLN A 32 1.242 -12.802 1.090 1.00 0.00 O ATOM 491 NE2 GLN A 32 2.590 -12.473 -0.595 1.00 0.00 N ATOM 0 H GLN A 32 0.227 -8.107 -0.764 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.781 -10.114 -0.391 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.001 -9.398 0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.160 -10.572 1.502 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.439 -11.724 -0.815 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.894 -10.772 -1.440 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.789 -11.992 -1.473 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.260 -13.143 -0.218 1.00 0.00 H new ATOM 500 N TYR A 33 -1.438 -8.029 2.123 1.00 0.00 N ATOM 501 CA TYR A 33 -2.137 -7.565 3.359 1.00 0.00 C ATOM 502 C TYR A 33 -3.532 -7.073 2.959 1.00 0.00 C ATOM 503 O TYR A 33 -4.517 -7.343 3.620 1.00 0.00 O ATOM 504 CB TYR A 33 -1.274 -6.417 3.902 1.00 0.00 C ATOM 505 CG TYR A 33 -1.964 -5.775 5.073 1.00 0.00 C ATOM 506 CD1 TYR A 33 -1.915 -6.392 6.321 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.662 -4.573 4.906 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.562 -5.814 7.411 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.310 -3.990 5.998 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.261 -4.610 7.254 1.00 0.00 C ATOM 511 OH TYR A 33 -3.902 -4.037 8.333 1.00 0.00 O ATOM 0 H TYR A 33 -0.626 -7.474 1.852 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.260 -8.343 4.113 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.298 -6.795 4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.101 -5.678 3.120 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.375 -7.319 6.444 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.699 -4.098 3.937 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.525 -6.294 8.378 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.848 -3.062 5.874 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.337 -3.205 8.051 1.00 0.00 H new ATOM 521 N ILE A 34 -3.608 -6.368 1.861 1.00 0.00 N ATOM 522 CA ILE A 34 -4.926 -5.861 1.371 1.00 0.00 C ATOM 523 C ILE A 34 -5.812 -7.053 0.987 1.00 0.00 C ATOM 524 O ILE A 34 -7.025 -6.989 1.064 1.00 0.00 O ATOM 525 CB ILE A 34 -4.585 -5.013 0.137 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.672 -3.838 0.561 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.874 -4.504 -0.533 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.475 -2.716 1.229 1.00 0.00 C ATOM 0 H ILE A 34 -2.809 -6.119 1.278 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.467 -5.281 2.118 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.052 -5.623 -0.592 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.908 -4.199 1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.153 -3.445 -0.313 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.618 -3.904 -1.406 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.483 -5.353 -0.842 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.435 -3.893 0.174 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.802 -1.907 1.514 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.222 -2.338 0.531 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.973 -3.104 2.118 1.00 0.00 H new ATOM 540 N ASN A 35 -5.205 -8.140 0.574 1.00 0.00 N ATOM 541 CA ASN A 35 -5.993 -9.349 0.181 1.00 0.00 C ATOM 542 C ASN A 35 -6.852 -9.832 1.354 1.00 0.00 C ATOM 543 O ASN A 35 -7.892 -10.436 1.164 1.00 0.00 O ATOM 544 CB ASN A 35 -4.949 -10.406 -0.188 1.00 0.00 C ATOM 545 CG ASN A 35 -5.634 -11.580 -0.889 1.00 0.00 C ATOM 546 OD1 ASN A 35 -6.279 -11.404 -1.904 1.00 0.00 O ATOM 547 ND2 ASN A 35 -5.522 -12.780 -0.387 1.00 0.00 N ATOM 0 H ASN A 35 -4.193 -8.241 0.492 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.673 -9.142 -0.645 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.192 -9.971 -0.840 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.436 -10.754 0.709 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.976 -13.569 -0.847 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.981 -12.928 0.465 1.00 0.00 H new ATOM 554 N ASP A 36 -6.422 -9.571 2.563 1.00 0.00 N ATOM 555 CA ASP A 36 -7.208 -10.012 3.755 1.00 0.00 C ATOM 556 C ASP A 36 -8.335 -9.017 4.045 1.00 0.00 C ATOM 557 O ASP A 36 -9.487 -9.391 4.167 1.00 0.00 O ATOM 558 CB ASP A 36 -6.203 -10.034 4.908 1.00 0.00 C ATOM 559 CG ASP A 36 -6.885 -10.564 6.170 1.00 0.00 C ATOM 560 OD1 ASP A 36 -7.538 -11.591 6.080 1.00 0.00 O ATOM 561 OD2 ASP A 36 -6.743 -9.934 7.205 1.00 0.00 O ATOM 0 H ASP A 36 -5.559 -9.071 2.776 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.675 -10.985 3.603 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.352 -10.664 4.650 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.815 -9.031 5.085 1.00 0.00 H new ATOM 566 N ASN A 37 -8.009 -7.754 4.155 1.00 0.00 N ATOM 567 CA ASN A 37 -9.059 -6.725 4.438 1.00 0.00 C ATOM 568 C ASN A 37 -10.100 -6.709 3.315 1.00 0.00 C ATOM 569 O ASN A 37 -11.252 -6.384 3.531 1.00 0.00 O ATOM 570 CB ASN A 37 -8.312 -5.390 4.494 1.00 0.00 C ATOM 571 CG ASN A 37 -7.290 -5.425 5.631 1.00 0.00 C ATOM 572 OD1 ASN A 37 -6.360 -6.206 5.603 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.423 -4.604 6.637 1.00 0.00 N ATOM 0 H ASN A 37 -7.061 -7.389 4.061 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.593 -6.930 5.366 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.810 -5.202 3.545 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.017 -4.573 4.649 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.746 -4.618 7.400 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.204 -3.948 6.660 1.00 0.00 H new ATOM 580 N GLY A 38 -9.699 -7.058 2.119 1.00 0.00 N ATOM 581 CA GLY A 38 -10.656 -7.067 0.974 1.00 0.00 C ATOM 582 C GLY A 38 -10.794 -5.652 0.410 1.00 0.00 C ATOM 583 O GLY A 38 -11.831 -5.281 -0.109 1.00 0.00 O ATOM 0 H GLY A 38 -8.746 -7.338 1.887 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.304 -7.746 0.198 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.628 -7.435 1.302 1.00 0.00 H new ATOM 587 N ILE A 39 -9.755 -4.861 0.506 1.00 0.00 N ATOM 588 CA ILE A 39 -9.817 -3.466 -0.025 1.00 0.00 C ATOM 589 C ILE A 39 -8.834 -3.304 -1.189 1.00 0.00 C ATOM 590 O ILE A 39 -7.817 -2.648 -1.067 1.00 0.00 O ATOM 591 CB ILE A 39 -9.421 -2.568 1.155 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.394 -2.781 2.328 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.456 -1.097 0.724 1.00 0.00 C ATOM 594 CD1 ILE A 39 -11.831 -2.450 1.900 1.00 0.00 C ATOM 0 H ILE A 39 -8.865 -5.122 0.930 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.805 -3.211 -0.408 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.412 -2.829 1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.339 -3.814 2.671 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.104 -2.150 3.168 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.174 -0.464 1.566 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.756 -0.942 -0.097 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.463 -0.838 0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.506 -2.606 2.741 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.885 -1.410 1.580 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.124 -3.099 1.075 1.00 0.00 H new ATOM 606 N ASP A 40 -9.134 -3.899 -2.315 1.00 0.00 N ATOM 607 CA ASP A 40 -8.225 -3.785 -3.496 1.00 0.00 C ATOM 608 C ASP A 40 -8.982 -3.186 -4.685 1.00 0.00 C ATOM 609 O ASP A 40 -9.912 -3.779 -5.200 1.00 0.00 O ATOM 610 CB ASP A 40 -7.774 -5.219 -3.801 1.00 0.00 C ATOM 611 CG ASP A 40 -8.994 -6.107 -4.074 1.00 0.00 C ATOM 612 OD1 ASP A 40 -9.598 -6.561 -3.117 1.00 0.00 O ATOM 613 OD2 ASP A 40 -9.301 -6.316 -5.237 1.00 0.00 O ATOM 0 H ASP A 40 -9.972 -4.461 -2.468 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.374 -3.132 -3.301 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.110 -5.224 -4.665 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.206 -5.617 -2.960 1.00 0.00 H new ATOM 618 N GLY A 41 -8.594 -2.013 -5.118 1.00 0.00 N ATOM 619 CA GLY A 41 -9.291 -1.369 -6.269 1.00 0.00 C ATOM 620 C GLY A 41 -8.279 -0.617 -7.135 1.00 0.00 C ATOM 621 O GLY A 41 -7.774 -1.143 -8.109 1.00 0.00 O ATOM 0 H GLY A 41 -7.824 -1.474 -4.723 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.802 -2.125 -6.865 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.054 -0.681 -5.905 1.00 0.00 H new ATOM 625 N GLU A 42 -7.986 0.613 -6.791 1.00 0.00 N ATOM 626 CA GLU A 42 -7.012 1.408 -7.599 1.00 0.00 C ATOM 627 C GLU A 42 -5.921 1.993 -6.700 1.00 0.00 C ATOM 628 O GLU A 42 -6.192 2.778 -5.811 1.00 0.00 O ATOM 629 CB GLU A 42 -7.844 2.531 -8.230 1.00 0.00 C ATOM 630 CG GLU A 42 -8.045 2.252 -9.722 1.00 0.00 C ATOM 631 CD GLU A 42 -9.393 2.819 -10.171 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.682 3.952 -9.823 1.00 0.00 O ATOM 633 OE2 GLU A 42 -10.112 2.111 -10.856 1.00 0.00 O ATOM 0 H GLU A 42 -8.379 1.100 -5.986 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.508 0.798 -8.349 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.810 2.604 -7.731 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.341 3.489 -8.094 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.238 2.704 -10.299 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.009 1.179 -9.910 1.00 0.00 H new ATOM 640 N TRP A 43 -4.688 1.620 -6.935 1.00 0.00 N ATOM 641 CA TRP A 43 -3.570 2.155 -6.106 1.00 0.00 C ATOM 642 C TRP A 43 -2.893 3.313 -6.841 1.00 0.00 C ATOM 643 O TRP A 43 -3.143 3.548 -8.008 1.00 0.00 O ATOM 644 CB TRP A 43 -2.567 1.006 -5.955 1.00 0.00 C ATOM 645 CG TRP A 43 -3.093 -0.084 -5.071 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.389 -0.459 -4.927 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.323 -0.958 -4.208 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.448 -1.522 -4.048 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.202 -1.858 -3.569 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.954 -1.052 -3.925 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.740 -2.820 -2.678 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.481 -2.018 -3.024 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.372 -2.900 -2.402 1.00 0.00 C ATOM 0 H TRP A 43 -4.409 0.967 -7.667 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.927 2.516 -5.142 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.335 0.596 -6.938 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.635 1.390 -5.541 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.235 -0.002 -5.419 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.310 -2.000 -3.785 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.259 -0.377 -4.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.432 -3.500 -2.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.576 -2.081 -2.809 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.003 -3.642 -1.709 1.00 0.00 H new ATOM 664 N THR A 44 -2.017 4.012 -6.173 1.00 0.00 N ATOM 665 CA THR A 44 -1.288 5.139 -6.825 1.00 0.00 C ATOM 666 C THR A 44 -0.021 5.451 -6.030 1.00 0.00 C ATOM 667 O THR A 44 -0.049 5.565 -4.819 1.00 0.00 O ATOM 668 CB THR A 44 -2.241 6.338 -6.813 1.00 0.00 C ATOM 669 OG1 THR A 44 -3.033 6.316 -5.632 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.148 6.285 -8.045 1.00 0.00 C ATOM 0 H THR A 44 -1.773 3.850 -5.196 1.00 0.00 H new ATOM 0 HA THR A 44 -0.991 4.894 -7.845 1.00 0.00 H new ATOM 0 HB THR A 44 -1.658 7.259 -6.833 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.639 7.086 -5.630 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.826 7.139 -8.035 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.538 6.317 -8.948 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.727 5.362 -8.031 1.00 0.00 H new ATOM 678 N TYR A 45 1.088 5.583 -6.705 1.00 0.00 N ATOM 679 CA TYR A 45 2.369 5.880 -6.001 1.00 0.00 C ATOM 680 C TYR A 45 2.530 7.399 -5.837 1.00 0.00 C ATOM 681 O TYR A 45 1.808 8.174 -6.437 1.00 0.00 O ATOM 682 CB TYR A 45 3.459 5.310 -6.921 1.00 0.00 C ATOM 683 CG TYR A 45 4.832 5.644 -6.377 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.333 4.960 -5.265 1.00 0.00 C ATOM 685 CD2 TYR A 45 5.600 6.644 -6.988 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.602 5.273 -4.763 1.00 0.00 C ATOM 687 CE2 TYR A 45 6.869 6.957 -6.487 1.00 0.00 C ATOM 688 CZ TYR A 45 7.370 6.271 -5.374 1.00 0.00 C ATOM 689 OH TYR A 45 8.621 6.580 -4.879 1.00 0.00 O ATOM 0 H TYR A 45 1.163 5.498 -7.719 1.00 0.00 H new ATOM 0 HA TYR A 45 2.415 5.446 -5.002 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.346 4.229 -7.004 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.348 5.720 -7.925 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.741 4.190 -4.793 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.213 7.174 -7.846 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.988 4.744 -3.904 1.00 0.00 H new ATOM 0 HE2 TYR A 45 7.461 7.727 -6.959 1.00 0.00 H new ATOM 0 HH TYR A 45 9.020 7.294 -5.420 1.00 0.00 H new ATOM 699 N ASP A 46 3.478 7.826 -5.039 1.00 0.00 N ATOM 700 CA ASP A 46 3.696 9.295 -4.846 1.00 0.00 C ATOM 701 C ASP A 46 5.193 9.587 -4.727 1.00 0.00 C ATOM 702 O ASP A 46 5.867 9.067 -3.857 1.00 0.00 O ATOM 703 CB ASP A 46 2.980 9.668 -3.541 1.00 0.00 C ATOM 704 CG ASP A 46 1.518 9.208 -3.588 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.288 8.017 -3.454 1.00 0.00 O ATOM 706 OD2 ASP A 46 0.656 10.054 -3.756 1.00 0.00 O ATOM 0 H ASP A 46 4.110 7.222 -4.513 1.00 0.00 H new ATOM 0 HA ASP A 46 3.310 9.871 -5.687 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.487 9.205 -2.694 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.025 10.746 -3.389 1.00 0.00 H new ATOM 711 N ASP A 47 5.714 10.421 -5.590 1.00 0.00 N ATOM 712 CA ASP A 47 7.170 10.760 -5.526 1.00 0.00 C ATOM 713 C ASP A 47 7.483 11.581 -4.265 1.00 0.00 C ATOM 714 O ASP A 47 8.633 11.782 -3.922 1.00 0.00 O ATOM 715 CB ASP A 47 7.447 11.586 -6.784 1.00 0.00 C ATOM 716 CG ASP A 47 7.151 10.743 -8.026 1.00 0.00 C ATOM 717 OD1 ASP A 47 7.867 9.781 -8.249 1.00 0.00 O ATOM 718 OD2 ASP A 47 6.213 11.074 -8.733 1.00 0.00 O ATOM 0 H ASP A 47 5.195 10.883 -6.337 1.00 0.00 H new ATOM 0 HA ASP A 47 7.791 9.865 -5.479 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.829 12.484 -6.785 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.486 11.915 -6.794 1.00 0.00 H new ATOM 723 N ALA A 48 6.472 12.056 -3.570 1.00 0.00 N ATOM 724 CA ALA A 48 6.710 12.865 -2.329 1.00 0.00 C ATOM 725 C ALA A 48 7.627 12.113 -1.356 1.00 0.00 C ATOM 726 O ALA A 48 8.750 12.510 -1.112 1.00 0.00 O ATOM 727 CB ALA A 48 5.322 13.047 -1.708 1.00 0.00 C ATOM 0 H ALA A 48 5.490 11.917 -3.810 1.00 0.00 H new ATOM 0 HA ALA A 48 7.197 13.815 -2.551 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.407 13.631 -0.792 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.674 13.569 -2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.896 12.071 -1.478 1.00 0.00 H new ATOM 733 N THR A 49 7.146 11.033 -0.803 1.00 0.00 N ATOM 734 CA THR A 49 7.968 10.238 0.159 1.00 0.00 C ATOM 735 C THR A 49 7.784 8.744 -0.118 1.00 0.00 C ATOM 736 O THR A 49 7.733 7.934 0.788 1.00 0.00 O ATOM 737 CB THR A 49 7.422 10.602 1.545 1.00 0.00 C ATOM 738 OG1 THR A 49 8.122 9.862 2.535 1.00 0.00 O ATOM 739 CG2 THR A 49 5.925 10.273 1.624 1.00 0.00 C ATOM 0 H THR A 49 6.211 10.663 -0.977 1.00 0.00 H new ATOM 0 HA THR A 49 9.033 10.453 0.077 1.00 0.00 H new ATOM 0 HB THR A 49 7.561 11.670 1.716 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.229 8.935 2.236 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.547 10.535 2.612 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.387 10.843 0.866 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.777 9.207 1.450 1.00 0.00 H new ATOM 747 N LYS A 50 7.674 8.381 -1.370 1.00 0.00 N ATOM 748 CA LYS A 50 7.481 6.944 -1.746 1.00 0.00 C ATOM 749 C LYS A 50 6.246 6.361 -1.052 1.00 0.00 C ATOM 750 O LYS A 50 6.279 5.262 -0.530 1.00 0.00 O ATOM 751 CB LYS A 50 8.752 6.210 -1.296 1.00 0.00 C ATOM 752 CG LYS A 50 9.977 6.840 -1.965 1.00 0.00 C ATOM 753 CD LYS A 50 11.246 6.133 -1.481 1.00 0.00 C ATOM 754 CE LYS A 50 11.439 6.387 0.018 1.00 0.00 C ATOM 755 NZ LYS A 50 12.886 6.707 0.173 1.00 0.00 N ATOM 0 H LYS A 50 7.710 9.026 -2.159 1.00 0.00 H new ATOM 0 HA LYS A 50 7.319 6.836 -2.818 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.850 6.264 -0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.686 5.154 -1.558 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.894 6.759 -3.049 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.027 7.903 -1.728 1.00 0.00 H new ATOM 0 HD2 LYS A 50 11.173 5.062 -1.672 1.00 0.00 H new ATOM 0 HD3 LYS A 50 12.111 6.497 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.814 7.211 0.362 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.164 5.511 0.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 13.095 6.893 1.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.457 5.902 -0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.118 7.549 -0.391 1.00 0.00 H new ATOM 769 N THR A 51 5.153 7.085 -1.056 1.00 0.00 N ATOM 770 CA THR A 51 3.907 6.571 -0.413 1.00 0.00 C ATOM 771 C THR A 51 3.062 5.833 -1.456 1.00 0.00 C ATOM 772 O THR A 51 3.312 5.920 -2.644 1.00 0.00 O ATOM 773 CB THR A 51 3.174 7.816 0.105 1.00 0.00 C ATOM 774 OG1 THR A 51 3.963 8.438 1.108 1.00 0.00 O ATOM 775 CG2 THR A 51 1.819 7.420 0.703 1.00 0.00 C ATOM 0 H THR A 51 5.072 8.010 -1.478 1.00 0.00 H new ATOM 0 HA THR A 51 4.110 5.868 0.395 1.00 0.00 H new ATOM 0 HB THR A 51 3.011 8.505 -0.724 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.437 9.136 1.552 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.308 8.311 1.067 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.210 6.940 -0.063 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.975 6.727 1.530 1.00 0.00 H new ATOM 783 N TRP A 52 2.069 5.108 -1.016 1.00 0.00 N ATOM 784 CA TRP A 52 1.204 4.358 -1.969 1.00 0.00 C ATOM 785 C TRP A 52 -0.273 4.608 -1.660 1.00 0.00 C ATOM 786 O TRP A 52 -0.613 5.434 -0.835 1.00 0.00 O ATOM 787 CB TRP A 52 1.529 2.893 -1.726 1.00 0.00 C ATOM 788 CG TRP A 52 2.784 2.512 -2.434 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.010 2.431 -1.871 1.00 0.00 C ATOM 790 CD2 TRP A 52 2.945 2.143 -3.824 1.00 0.00 C ATOM 791 NE1 TRP A 52 4.919 2.041 -2.842 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.305 1.851 -4.066 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.041 2.040 -4.885 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.754 1.467 -5.331 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.482 1.654 -6.162 1.00 0.00 C ATOM 796 CH2 TRP A 52 3.838 1.368 -6.384 1.00 0.00 C ATOM 0 H TRP A 52 1.819 5.003 -0.033 1.00 0.00 H new ATOM 0 HA TRP A 52 1.380 4.664 -3.000 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.638 2.711 -0.657 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.705 2.269 -2.073 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.243 2.636 -0.837 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.917 1.910 -2.674 1.00 0.00 H new ATOM 0 HE3 TRP A 52 0.996 2.259 -4.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.799 1.248 -5.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.775 1.577 -6.975 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.174 1.072 -7.367 1.00 0.00 H new ATOM 807 N THR A 53 -1.151 3.883 -2.310 1.00 0.00 N ATOM 808 CA THR A 53 -2.611 4.056 -2.052 1.00 0.00 C ATOM 809 C THR A 53 -3.380 2.792 -2.451 1.00 0.00 C ATOM 810 O THR A 53 -2.826 1.864 -3.007 1.00 0.00 O ATOM 811 CB THR A 53 -3.050 5.237 -2.921 1.00 0.00 C ATOM 812 OG1 THR A 53 -2.043 6.240 -2.918 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.352 5.820 -2.372 1.00 0.00 C ATOM 0 H THR A 53 -0.917 3.178 -3.009 1.00 0.00 H new ATOM 0 HA THR A 53 -2.811 4.235 -0.995 1.00 0.00 H new ATOM 0 HB THR A 53 -3.208 4.890 -3.942 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.367 6.027 -3.595 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.664 6.661 -2.991 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.127 5.054 -2.384 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.195 6.162 -1.349 1.00 0.00 H new ATOM 821 N VAL A 54 -4.657 2.755 -2.161 1.00 0.00 N ATOM 822 CA VAL A 54 -5.494 1.556 -2.506 1.00 0.00 C ATOM 823 C VAL A 54 -6.961 1.840 -2.150 1.00 0.00 C ATOM 824 O VAL A 54 -7.393 1.627 -1.033 1.00 0.00 O ATOM 825 CB VAL A 54 -4.917 0.378 -1.675 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.706 0.804 -0.225 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.867 -0.829 -1.697 1.00 0.00 C ATOM 0 H VAL A 54 -5.163 3.509 -1.696 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.466 1.317 -3.569 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.964 0.096 -2.123 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.301 -0.032 0.345 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.007 1.640 -0.189 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.659 1.110 0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.439 -1.640 -1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.830 -0.542 -1.274 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.007 -1.163 -2.725 1.00 0.00 H new ATOM 837 N THR A 55 -7.723 2.321 -3.099 1.00 0.00 N ATOM 838 CA THR A 55 -9.161 2.626 -2.836 1.00 0.00 C ATOM 839 C THR A 55 -10.046 1.476 -3.324 1.00 0.00 C ATOM 840 O THR A 55 -9.935 1.036 -4.453 1.00 0.00 O ATOM 841 CB THR A 55 -9.445 3.898 -3.639 1.00 0.00 C ATOM 842 OG1 THR A 55 -8.360 4.803 -3.490 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.730 4.550 -3.127 1.00 0.00 C ATOM 0 H THR A 55 -7.409 2.516 -4.049 1.00 0.00 H new ATOM 0 HA THR A 55 -9.369 2.756 -1.774 1.00 0.00 H new ATOM 0 HB THR A 55 -9.564 3.644 -4.692 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.540 5.617 -4.005 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.931 5.456 -3.699 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.562 3.855 -3.243 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.614 4.805 -2.074 1.00 0.00 H new ATOM 851 N GLU A 56 -10.923 0.990 -2.482 1.00 0.00 N ATOM 852 CA GLU A 56 -11.821 -0.134 -2.895 1.00 0.00 C ATOM 853 C GLU A 56 -12.714 0.305 -4.058 1.00 0.00 C ATOM 854 O GLU A 56 -12.838 -0.456 -5.004 1.00 0.00 O ATOM 855 CB GLU A 56 -12.669 -0.450 -1.660 1.00 0.00 C ATOM 856 CG GLU A 56 -13.266 -1.853 -1.795 1.00 0.00 C ATOM 857 CD GLU A 56 -14.650 -1.885 -1.144 1.00 0.00 C ATOM 858 OE1 GLU A 56 -14.731 -1.618 0.044 1.00 0.00 O ATOM 859 OE2 GLU A 56 -15.606 -2.176 -1.844 1.00 0.00 O ATOM 860 OXT GLU A 56 -13.258 1.394 -3.984 1.00 0.00 O ATOM 0 H GLU A 56 -11.057 1.322 -1.527 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.258 -1.004 -3.233 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.057 -0.389 -0.760 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.465 0.287 -1.554 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -13.341 -2.128 -2.847 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.612 -2.585 -1.320 1.00 0.00 H new