USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 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 8 ASN : amide:sc= -0.0643 K(o=-0.064,f=-2.3!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 180:sc= -0.784 USER MOD Set 2.2: A 53 THR OG1 : rot 142:sc= -0.0315 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 39:sc= -0.53 USER MOD Single : A 25 THR OG1 : rot -160:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0215 K(o=-0.022,f=-1.2) 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) USER MOD Single : A 37 ASN : amide:sc= 0.0198 K(o=0.02,f=-1.2!) USER MOD Single : A 45 TYR OH : rot 180:sc= -0.251 USER MOD Single : A 49 THR OG1 : rot -44:sc= 0.724 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -2.04 USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 8.721 2.093 3.192 1.00 0.00 N ATOM 32 CA PHE A 3 7.599 2.350 2.237 1.00 0.00 C ATOM 33 C PHE A 3 6.305 2.638 3.004 1.00 0.00 C ATOM 34 O PHE A 3 6.202 2.365 4.185 1.00 0.00 O ATOM 35 CB PHE A 3 7.468 1.062 1.420 1.00 0.00 C ATOM 36 CG PHE A 3 8.754 0.810 0.664 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.274 1.800 -0.180 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.427 -0.410 0.810 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.465 1.569 -0.878 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.618 -0.639 0.111 1.00 0.00 C ATOM 41 CZ PHE A 3 11.137 0.350 -0.732 1.00 0.00 C ATOM 0 HA PHE A 3 7.788 3.215 1.602 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.251 0.221 2.079 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.634 1.144 0.723 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.756 2.741 -0.292 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.027 -1.173 1.461 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.866 2.332 -1.529 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.137 -1.580 0.222 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.056 0.173 -1.270 1.00 0.00 H new ATOM 51 N LYS A 4 5.319 3.193 2.341 1.00 0.00 N ATOM 52 CA LYS A 4 4.029 3.506 3.029 1.00 0.00 C ATOM 53 C LYS A 4 2.846 3.278 2.087 1.00 0.00 C ATOM 54 O LYS A 4 2.974 3.384 0.886 1.00 0.00 O ATOM 55 CB LYS A 4 4.122 4.988 3.394 1.00 0.00 C ATOM 56 CG LYS A 4 2.995 5.346 4.365 1.00 0.00 C ATOM 57 CD LYS A 4 3.087 6.830 4.733 1.00 0.00 C ATOM 58 CE LYS A 4 1.678 7.428 4.820 1.00 0.00 C ATOM 59 NZ LYS A 4 1.688 8.264 6.053 1.00 0.00 N ATOM 0 H LYS A 4 5.353 3.442 1.353 1.00 0.00 H new ATOM 0 HA LYS A 4 3.873 2.870 3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.089 5.202 3.848 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.050 5.600 2.495 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.028 5.133 3.910 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.067 4.733 5.263 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.602 6.947 5.687 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.674 7.364 3.986 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.449 8.027 3.939 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.921 6.646 4.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.756 8.707 6.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.902 7.666 6.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.414 9.004 5.965 1.00 0.00 H new ATOM 73 N LEU A 5 1.694 2.985 2.633 1.00 0.00 N ATOM 74 CA LEU A 5 0.482 2.767 1.788 1.00 0.00 C ATOM 75 C LEU A 5 -0.770 3.131 2.588 1.00 0.00 C ATOM 76 O LEU A 5 -0.909 2.760 3.739 1.00 0.00 O ATOM 77 CB LEU A 5 0.477 1.273 1.441 1.00 0.00 C ATOM 78 CG LEU A 5 -0.235 1.054 0.092 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.609 0.143 -0.808 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.602 0.403 0.332 1.00 0.00 C ATOM 0 H LEU A 5 1.540 2.887 3.637 1.00 0.00 H new ATOM 0 HA LEU A 5 0.493 3.382 0.888 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.499 0.899 1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.028 0.710 2.225 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.368 2.019 -0.398 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.097 -0.005 -1.759 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.579 0.606 -0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.752 -0.821 -0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.104 0.249 -0.623 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.465 -0.557 0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.210 1.054 0.961 1.00 0.00 H new ATOM 92 N ILE A 6 -1.676 3.858 1.990 1.00 0.00 N ATOM 93 CA ILE A 6 -2.920 4.257 2.712 1.00 0.00 C ATOM 94 C ILE A 6 -4.109 3.432 2.208 1.00 0.00 C ATOM 95 O ILE A 6 -4.253 3.191 1.024 1.00 0.00 O ATOM 96 CB ILE A 6 -3.092 5.745 2.386 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.908 6.530 2.977 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.411 6.272 2.970 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.886 6.400 4.506 1.00 0.00 C ATOM 0 H ILE A 6 -1.608 4.194 1.029 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.863 4.084 3.787 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.117 5.875 1.304 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.972 6.156 2.561 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.984 7.581 2.697 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.518 7.330 2.730 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.246 5.716 2.543 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.406 6.144 4.052 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.042 6.961 4.907 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.814 6.796 4.918 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.786 5.350 4.780 1.00 0.00 H new ATOM 111 N ILE A 7 -4.958 3.001 3.105 1.00 0.00 N ATOM 112 CA ILE A 7 -6.143 2.190 2.697 1.00 0.00 C ATOM 113 C ILE A 7 -7.336 3.109 2.413 1.00 0.00 C ATOM 114 O ILE A 7 -7.854 3.759 3.302 1.00 0.00 O ATOM 115 CB ILE A 7 -6.435 1.277 3.894 1.00 0.00 C ATOM 116 CG1 ILE A 7 -5.216 0.393 4.176 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.640 0.385 3.583 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.351 -0.237 5.564 1.00 0.00 C ATOM 0 H ILE A 7 -4.881 3.177 4.107 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.960 1.617 1.788 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.652 1.893 4.767 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.136 -0.386 3.418 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.303 0.986 4.122 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.844 -0.262 4.436 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.512 1.008 3.384 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.423 -0.227 2.707 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.483 -0.866 5.764 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.410 0.549 6.316 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.256 -0.844 5.602 1.00 0.00 H new ATOM 130 N ASN A 8 -7.773 3.161 1.181 1.00 0.00 N ATOM 131 CA ASN A 8 -8.936 4.029 0.831 1.00 0.00 C ATOM 132 C ASN A 8 -10.166 3.163 0.561 1.00 0.00 C ATOM 133 O ASN A 8 -10.817 3.289 -0.460 1.00 0.00 O ATOM 134 CB ASN A 8 -8.511 4.777 -0.436 1.00 0.00 C ATOM 135 CG ASN A 8 -7.726 6.039 -0.061 1.00 0.00 C ATOM 136 OD1 ASN A 8 -7.633 6.397 1.098 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.154 6.737 -1.004 1.00 0.00 N ATOM 0 H ASN A 8 -7.374 2.639 0.401 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.199 4.717 1.634 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.897 4.129 -1.062 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.390 5.046 -1.022 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.631 7.580 -0.768 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.230 6.439 -1.977 1.00 0.00 H new ATOM 144 N GLY A 9 -10.484 2.282 1.473 1.00 0.00 N ATOM 145 CA GLY A 9 -11.668 1.394 1.287 1.00 0.00 C ATOM 146 C GLY A 9 -12.934 2.135 1.718 1.00 0.00 C ATOM 147 O GLY A 9 -12.920 2.915 2.651 1.00 0.00 O ATOM 0 H GLY A 9 -9.971 2.139 2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.749 1.091 0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.549 0.484 1.874 1.00 0.00 H new ATOM 151 N LYS A 10 -14.028 1.897 1.039 1.00 0.00 N ATOM 152 CA LYS A 10 -15.307 2.585 1.392 1.00 0.00 C ATOM 153 C LYS A 10 -15.672 2.335 2.860 1.00 0.00 C ATOM 154 O LYS A 10 -16.261 3.176 3.513 1.00 0.00 O ATOM 155 CB LYS A 10 -16.363 1.970 0.470 1.00 0.00 C ATOM 156 CG LYS A 10 -15.996 2.254 -0.989 1.00 0.00 C ATOM 157 CD LYS A 10 -17.254 2.182 -1.856 1.00 0.00 C ATOM 158 CE LYS A 10 -17.130 3.170 -3.018 1.00 0.00 C ATOM 159 NZ LYS A 10 -18.533 3.484 -3.407 1.00 0.00 N ATOM 0 H LYS A 10 -14.090 1.252 0.251 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.231 3.665 1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.425 0.895 0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.345 2.385 0.696 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.539 3.240 -1.075 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.260 1.530 -1.337 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.388 1.170 -2.238 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -18.135 2.416 -1.258 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -16.593 4.069 -2.716 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.578 2.734 -3.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.531 4.157 -4.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -19.017 2.610 -3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.032 3.904 -2.597 1.00 0.00 H new ATOM 173 N THR A 11 -15.327 1.183 3.378 1.00 0.00 N ATOM 174 CA THR A 11 -15.652 0.869 4.802 1.00 0.00 C ATOM 175 C THR A 11 -14.368 0.708 5.622 1.00 0.00 C ATOM 176 O THR A 11 -14.340 0.991 6.805 1.00 0.00 O ATOM 177 CB THR A 11 -16.423 -0.451 4.750 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.373 -0.399 3.695 1.00 0.00 O ATOM 179 CG2 THR A 11 -17.144 -0.676 6.079 1.00 0.00 C ATOM 0 H THR A 11 -14.834 0.446 2.875 1.00 0.00 H new ATOM 0 HA THR A 11 -16.230 1.663 5.275 1.00 0.00 H new ATOM 0 HB THR A 11 -15.728 -1.272 4.574 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.867 -1.244 3.658 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.693 -1.617 6.040 1.00 0.00 H new ATOM 0 HG22 THR A 11 -16.414 -0.715 6.887 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.840 0.143 6.258 1.00 0.00 H new ATOM 187 N LEU A 12 -13.308 0.254 5.002 1.00 0.00 N ATOM 188 CA LEU A 12 -12.023 0.068 5.741 1.00 0.00 C ATOM 189 C LEU A 12 -11.004 1.128 5.313 1.00 0.00 C ATOM 190 O LEU A 12 -10.972 1.543 4.169 1.00 0.00 O ATOM 191 CB LEU A 12 -11.539 -1.329 5.350 1.00 0.00 C ATOM 192 CG LEU A 12 -12.525 -2.375 5.871 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.476 -3.615 4.976 1.00 0.00 C ATOM 194 CD2 LEU A 12 -12.144 -2.764 7.301 1.00 0.00 C ATOM 0 H LEU A 12 -13.278 0.004 4.014 1.00 0.00 H new ATOM 0 HA LEU A 12 -12.150 0.169 6.819 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.451 -1.405 4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.547 -1.511 5.764 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.533 -1.961 5.861 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.179 -4.360 5.348 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.746 -3.339 3.957 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.468 -4.031 4.985 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.846 -3.510 7.674 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.136 -3.178 7.309 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.179 -1.881 7.940 1.00 0.00 H new ATOM 206 N LYS A 13 -10.173 1.566 6.225 1.00 0.00 N ATOM 207 CA LYS A 13 -9.150 2.600 5.881 1.00 0.00 C ATOM 208 C LYS A 13 -7.957 2.506 6.837 1.00 0.00 C ATOM 209 O LYS A 13 -7.877 1.609 7.656 1.00 0.00 O ATOM 210 CB LYS A 13 -9.868 3.939 6.051 1.00 0.00 C ATOM 211 CG LYS A 13 -10.763 4.198 4.837 1.00 0.00 C ATOM 212 CD LYS A 13 -11.203 5.663 4.830 1.00 0.00 C ATOM 213 CE LYS A 13 -12.285 5.877 5.890 1.00 0.00 C ATOM 214 NZ LYS A 13 -12.422 7.355 6.007 1.00 0.00 N ATOM 0 H LYS A 13 -10.159 1.251 7.195 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.758 2.472 4.872 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.467 3.929 6.962 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.140 4.743 6.157 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.224 3.965 3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.635 3.545 4.869 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.350 6.311 5.031 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.585 5.934 3.846 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.226 5.416 5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.999 5.430 6.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.148 7.581 6.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.512 7.766 6.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.702 7.752 5.087 1.00 0.00 H new ATOM 228 N GLY A 14 -7.032 3.428 6.738 1.00 0.00 N ATOM 229 CA GLY A 14 -5.841 3.403 7.636 1.00 0.00 C ATOM 230 C GLY A 14 -4.564 3.497 6.799 1.00 0.00 C ATOM 231 O GLY A 14 -4.613 3.641 5.592 1.00 0.00 O ATOM 0 H GLY A 14 -7.052 4.199 6.071 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.887 4.233 8.341 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.836 2.485 8.224 1.00 0.00 H new ATOM 235 N GLU A 15 -3.421 3.417 7.433 1.00 0.00 N ATOM 236 CA GLU A 15 -2.131 3.501 6.682 1.00 0.00 C ATOM 237 C GLU A 15 -1.239 2.304 7.028 1.00 0.00 C ATOM 238 O GLU A 15 -1.523 1.557 7.946 1.00 0.00 O ATOM 239 CB GLU A 15 -1.483 4.814 7.139 1.00 0.00 C ATOM 240 CG GLU A 15 -1.277 4.798 8.658 1.00 0.00 C ATOM 241 CD GLU A 15 -0.546 6.072 9.088 1.00 0.00 C ATOM 242 OE1 GLU A 15 -1.129 7.136 8.963 1.00 0.00 O ATOM 243 OE2 GLU A 15 0.584 5.961 9.535 1.00 0.00 O ATOM 0 H GLU A 15 -3.326 3.297 8.441 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.280 3.481 5.602 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.526 4.951 6.636 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.114 5.657 6.858 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.239 4.729 9.165 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.700 3.920 8.948 1.00 0.00 H new ATOM 250 N THR A 16 -0.166 2.118 6.300 1.00 0.00 N ATOM 251 CA THR A 16 0.745 0.966 6.588 1.00 0.00 C ATOM 252 C THR A 16 2.096 1.156 5.892 1.00 0.00 C ATOM 253 O THR A 16 2.177 1.735 4.827 1.00 0.00 O ATOM 254 CB THR A 16 0.023 -0.268 6.032 1.00 0.00 C ATOM 255 OG1 THR A 16 0.831 -1.418 6.241 1.00 0.00 O ATOM 256 CG2 THR A 16 -0.239 -0.095 4.531 1.00 0.00 C ATOM 0 H THR A 16 0.118 2.712 5.521 1.00 0.00 H new ATOM 0 HA THR A 16 0.953 0.872 7.654 1.00 0.00 H new ATOM 0 HB THR A 16 -0.930 -0.386 6.547 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.372 -2.209 5.888 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.752 -0.977 4.147 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.861 0.786 4.369 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.709 0.030 4.008 1.00 0.00 H new ATOM 264 N THR A 17 3.153 0.663 6.485 1.00 0.00 N ATOM 265 CA THR A 17 4.502 0.801 5.859 1.00 0.00 C ATOM 266 C THR A 17 5.245 -0.532 5.913 1.00 0.00 C ATOM 267 O THR A 17 4.963 -1.375 6.744 1.00 0.00 O ATOM 268 CB THR A 17 5.240 1.842 6.698 1.00 0.00 C ATOM 269 OG1 THR A 17 5.157 1.486 8.071 1.00 0.00 O ATOM 270 CG2 THR A 17 4.612 3.219 6.486 1.00 0.00 C ATOM 0 H THR A 17 3.140 0.170 7.378 1.00 0.00 H new ATOM 0 HA THR A 17 4.433 1.097 4.812 1.00 0.00 H new ATOM 0 HB THR A 17 6.286 1.876 6.393 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.632 2.152 8.611 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.143 3.957 7.087 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.680 3.492 5.433 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.565 3.191 6.787 1.00 0.00 H new ATOM 278 N THR A 18 6.196 -0.725 5.036 1.00 0.00 N ATOM 279 CA THR A 18 6.965 -1.992 5.029 1.00 0.00 C ATOM 280 C THR A 18 8.429 -1.689 4.659 1.00 0.00 C ATOM 281 O THR A 18 8.719 -0.717 3.987 1.00 0.00 O ATOM 282 CB THR A 18 6.226 -2.874 3.984 1.00 0.00 C ATOM 283 OG1 THR A 18 5.507 -3.888 4.670 1.00 0.00 O ATOM 284 CG2 THR A 18 7.196 -3.537 3.002 1.00 0.00 C ATOM 0 H THR A 18 6.470 -0.051 4.322 1.00 0.00 H new ATOM 0 HA THR A 18 7.011 -2.504 5.990 1.00 0.00 H new ATOM 0 HB THR A 18 5.557 -2.230 3.413 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.115 -3.515 5.487 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.636 -4.143 2.290 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.752 -2.769 2.465 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.892 -4.172 3.551 1.00 0.00 H new ATOM 292 N GLU A 19 9.339 -2.528 5.079 1.00 0.00 N ATOM 293 CA GLU A 19 10.776 -2.312 4.742 1.00 0.00 C ATOM 294 C GLU A 19 11.251 -3.425 3.808 1.00 0.00 C ATOM 295 O GLU A 19 11.101 -4.597 4.102 1.00 0.00 O ATOM 296 CB GLU A 19 11.517 -2.369 6.079 1.00 0.00 C ATOM 297 CG GLU A 19 12.593 -1.281 6.111 1.00 0.00 C ATOM 298 CD GLU A 19 13.772 -1.753 6.963 1.00 0.00 C ATOM 299 OE1 GLU A 19 14.397 -2.730 6.586 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.030 -1.129 7.979 1.00 0.00 O ATOM 0 H GLU A 19 9.148 -3.356 5.643 1.00 0.00 H new ATOM 0 HA GLU A 19 10.951 -1.364 4.233 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.816 -2.227 6.902 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.972 -3.350 6.213 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.929 -1.057 5.098 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.181 -0.359 6.521 1.00 0.00 H new ATOM 307 N ALA A 20 11.811 -3.069 2.680 1.00 0.00 N ATOM 308 CA ALA A 20 12.284 -4.109 1.717 1.00 0.00 C ATOM 309 C ALA A 20 13.311 -3.521 0.747 1.00 0.00 C ATOM 310 O ALA A 20 13.641 -2.352 0.810 1.00 0.00 O ATOM 311 CB ALA A 20 11.025 -4.540 0.964 1.00 0.00 C ATOM 0 H ALA A 20 11.961 -2.104 2.384 1.00 0.00 H new ATOM 0 HA ALA A 20 12.774 -4.943 2.220 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.283 -5.306 0.233 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.299 -4.942 1.670 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.595 -3.679 0.452 1.00 0.00 H new ATOM 317 N VAL A 21 13.819 -4.331 -0.147 1.00 0.00 N ATOM 318 CA VAL A 21 14.834 -3.836 -1.130 1.00 0.00 C ATOM 319 C VAL A 21 14.259 -2.684 -1.964 1.00 0.00 C ATOM 320 O VAL A 21 14.934 -1.709 -2.236 1.00 0.00 O ATOM 321 CB VAL A 21 15.165 -5.042 -2.023 1.00 0.00 C ATOM 322 CG1 VAL A 21 15.742 -6.170 -1.166 1.00 0.00 C ATOM 323 CG2 VAL A 21 13.898 -5.542 -2.732 1.00 0.00 C ATOM 0 H VAL A 21 13.575 -5.317 -0.240 1.00 0.00 H new ATOM 0 HA VAL A 21 15.723 -3.449 -0.633 1.00 0.00 H new ATOM 0 HB VAL A 21 15.896 -4.736 -2.772 1.00 0.00 H new ATOM 0 HG11 VAL A 21 15.977 -7.025 -1.800 1.00 0.00 H new ATOM 0 HG12 VAL A 21 16.650 -5.824 -0.673 1.00 0.00 H new ATOM 0 HG13 VAL A 21 15.011 -6.466 -0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.146 -6.397 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 21 13.159 -5.841 -1.989 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.488 -4.743 -3.350 1.00 0.00 H new ATOM 333 N ASP A 22 13.019 -2.791 -2.370 1.00 0.00 N ATOM 334 CA ASP A 22 12.390 -1.708 -3.186 1.00 0.00 C ATOM 335 C ASP A 22 10.883 -1.670 -2.928 1.00 0.00 C ATOM 336 O ASP A 22 10.322 -2.584 -2.351 1.00 0.00 O ATOM 337 CB ASP A 22 12.667 -2.083 -4.646 1.00 0.00 C ATOM 338 CG ASP A 22 14.177 -2.142 -4.891 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.762 -1.094 -5.109 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.720 -3.233 -4.857 1.00 0.00 O ATOM 0 H ASP A 22 12.412 -3.586 -2.170 1.00 0.00 H new ATOM 0 HA ASP A 22 12.790 -0.725 -2.938 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.215 -3.048 -4.875 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.210 -1.351 -5.312 1.00 0.00 H new ATOM 345 N ALA A 23 10.225 -0.622 -3.352 1.00 0.00 N ATOM 346 CA ALA A 23 8.749 -0.523 -3.134 1.00 0.00 C ATOM 347 C ALA A 23 8.031 -1.629 -3.909 1.00 0.00 C ATOM 348 O ALA A 23 6.976 -2.088 -3.515 1.00 0.00 O ATOM 349 CB ALA A 23 8.350 0.854 -3.668 1.00 0.00 C ATOM 0 H ALA A 23 10.645 0.169 -3.840 1.00 0.00 H new ATOM 0 HA ALA A 23 8.480 -0.639 -2.084 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.277 0.997 -3.541 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.887 1.627 -3.118 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.602 0.921 -4.726 1.00 0.00 H new ATOM 355 N ALA A 24 8.601 -2.065 -5.006 1.00 0.00 N ATOM 356 CA ALA A 24 7.957 -3.152 -5.810 1.00 0.00 C ATOM 357 C ALA A 24 7.810 -4.414 -4.956 1.00 0.00 C ATOM 358 O ALA A 24 6.781 -5.061 -4.961 1.00 0.00 O ATOM 359 CB ALA A 24 8.907 -3.405 -6.983 1.00 0.00 C ATOM 0 H ALA A 24 9.484 -1.716 -5.380 1.00 0.00 H new ATOM 0 HA ALA A 24 6.960 -2.876 -6.153 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.500 -4.192 -7.618 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.018 -2.490 -7.565 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.881 -3.713 -6.603 1.00 0.00 H new ATOM 365 N THR A 25 8.832 -4.758 -4.216 1.00 0.00 N ATOM 366 CA THR A 25 8.757 -5.971 -3.348 1.00 0.00 C ATOM 367 C THR A 25 7.793 -5.710 -2.182 1.00 0.00 C ATOM 368 O THR A 25 6.962 -6.540 -1.850 1.00 0.00 O ATOM 369 CB THR A 25 10.195 -6.193 -2.846 1.00 0.00 C ATOM 370 OG1 THR A 25 10.998 -6.655 -3.923 1.00 0.00 O ATOM 371 CG2 THR A 25 10.219 -7.231 -1.713 1.00 0.00 C ATOM 0 H THR A 25 9.716 -4.251 -4.175 1.00 0.00 H new ATOM 0 HA THR A 25 8.384 -6.848 -3.876 1.00 0.00 H new ATOM 0 HB THR A 25 10.584 -5.249 -2.464 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.800 -7.093 -3.569 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.244 -7.374 -1.372 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.606 -6.878 -0.883 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.823 -8.178 -2.079 1.00 0.00 H new ATOM 379 N ALA A 26 7.912 -4.569 -1.554 1.00 0.00 N ATOM 380 CA ALA A 26 7.020 -4.259 -0.399 1.00 0.00 C ATOM 381 C ALA A 26 5.557 -4.249 -0.837 1.00 0.00 C ATOM 382 O ALA A 26 4.767 -5.049 -0.382 1.00 0.00 O ATOM 383 CB ALA A 26 7.433 -2.867 0.089 1.00 0.00 C ATOM 0 H ALA A 26 8.586 -3.841 -1.791 1.00 0.00 H new ATOM 0 HA ALA A 26 7.116 -5.008 0.387 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.813 -2.581 0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.480 -2.884 0.393 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.300 -2.145 -0.717 1.00 0.00 H new ATOM 389 N GLU A 27 5.189 -3.333 -1.708 1.00 0.00 N ATOM 390 CA GLU A 27 3.763 -3.232 -2.170 1.00 0.00 C ATOM 391 C GLU A 27 3.147 -4.611 -2.473 1.00 0.00 C ATOM 392 O GLU A 27 1.953 -4.798 -2.329 1.00 0.00 O ATOM 393 CB GLU A 27 3.797 -2.348 -3.424 1.00 0.00 C ATOM 394 CG GLU A 27 4.599 -3.033 -4.537 1.00 0.00 C ATOM 395 CD GLU A 27 3.650 -3.551 -5.623 1.00 0.00 C ATOM 396 OE1 GLU A 27 2.654 -2.892 -5.875 1.00 0.00 O ATOM 397 OE2 GLU A 27 3.936 -4.595 -6.184 1.00 0.00 O ATOM 0 H GLU A 27 5.820 -2.647 -2.121 1.00 0.00 H new ATOM 0 HA GLU A 27 3.132 -2.805 -1.390 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.781 -2.152 -3.767 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.245 -1.383 -3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.311 -2.330 -4.969 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.178 -3.859 -4.124 1.00 0.00 H new ATOM 404 N LYS A 28 3.949 -5.583 -2.850 1.00 0.00 N ATOM 405 CA LYS A 28 3.384 -6.946 -3.106 1.00 0.00 C ATOM 406 C LYS A 28 2.856 -7.499 -1.784 1.00 0.00 C ATOM 407 O LYS A 28 1.737 -7.967 -1.693 1.00 0.00 O ATOM 408 CB LYS A 28 4.550 -7.799 -3.609 1.00 0.00 C ATOM 409 CG LYS A 28 4.963 -7.348 -5.010 1.00 0.00 C ATOM 410 CD LYS A 28 6.396 -7.813 -5.288 1.00 0.00 C ATOM 411 CE LYS A 28 6.363 -9.149 -6.034 1.00 0.00 C ATOM 412 NZ LYS A 28 7.466 -9.060 -7.031 1.00 0.00 N ATOM 0 H LYS A 28 4.955 -5.492 -2.989 1.00 0.00 H new ATOM 0 HA LYS A 28 2.570 -6.936 -3.831 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.395 -7.712 -2.926 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.261 -8.850 -3.627 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.283 -7.763 -5.754 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.898 -6.263 -5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.924 -7.066 -5.881 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.943 -7.921 -4.351 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.514 -9.986 -5.352 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.401 -9.305 -6.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.507 -9.941 -7.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.292 -8.259 -7.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.370 -8.918 -6.537 1.00 0.00 H new ATOM 426 N VAL A 29 3.656 -7.413 -0.750 1.00 0.00 N ATOM 427 CA VAL A 29 3.209 -7.896 0.593 1.00 0.00 C ATOM 428 C VAL A 29 2.051 -7.014 1.064 1.00 0.00 C ATOM 429 O VAL A 29 1.139 -7.474 1.726 1.00 0.00 O ATOM 430 CB VAL A 29 4.447 -7.743 1.502 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.050 -7.747 2.988 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.410 -8.903 1.237 1.00 0.00 C ATOM 0 H VAL A 29 4.600 -7.029 -0.778 1.00 0.00 H new ATOM 0 HA VAL A 29 2.854 -8.927 0.594 1.00 0.00 H new ATOM 0 HB VAL A 29 4.925 -6.790 1.276 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.943 -7.638 3.603 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.370 -6.918 3.185 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.556 -8.688 3.230 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.287 -8.801 1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.911 -9.847 1.454 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.719 -8.888 0.192 1.00 0.00 H new ATOM 442 N LEU A 30 2.086 -5.751 0.734 1.00 0.00 N ATOM 443 CA LEU A 30 0.988 -4.844 1.167 1.00 0.00 C ATOM 444 C LEU A 30 -0.292 -5.275 0.458 1.00 0.00 C ATOM 445 O LEU A 30 -1.370 -5.209 1.008 1.00 0.00 O ATOM 446 CB LEU A 30 1.424 -3.430 0.745 1.00 0.00 C ATOM 447 CG LEU A 30 2.537 -2.834 1.663 1.00 0.00 C ATOM 448 CD1 LEU A 30 1.915 -2.045 2.809 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.459 -3.901 2.271 1.00 0.00 C ATOM 0 H LEU A 30 2.825 -5.311 0.186 1.00 0.00 H new ATOM 0 HA LEU A 30 0.799 -4.872 2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.786 -3.459 -0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.557 -2.769 0.759 1.00 0.00 H new ATOM 0 HG LEU A 30 3.136 -2.191 1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.704 -1.636 3.440 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.314 -1.230 2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.281 -2.704 3.402 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.209 -3.419 2.898 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.869 -4.590 2.876 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.954 -4.453 1.472 1.00 0.00 H new ATOM 461 N LYS A 31 -0.166 -5.767 -0.752 1.00 0.00 N ATOM 462 CA LYS A 31 -1.367 -6.263 -1.493 1.00 0.00 C ATOM 463 C LYS A 31 -1.968 -7.416 -0.702 1.00 0.00 C ATOM 464 O LYS A 31 -3.163 -7.500 -0.496 1.00 0.00 O ATOM 465 CB LYS A 31 -0.832 -6.785 -2.826 1.00 0.00 C ATOM 466 CG LYS A 31 -1.939 -6.731 -3.887 1.00 0.00 C ATOM 467 CD LYS A 31 -2.931 -7.885 -3.673 1.00 0.00 C ATOM 468 CE LYS A 31 -2.192 -9.229 -3.733 1.00 0.00 C ATOM 469 NZ LYS A 31 -2.925 -10.038 -4.747 1.00 0.00 N ATOM 0 H LYS A 31 0.717 -5.846 -1.257 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.126 -5.494 -1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.021 -6.186 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.476 -7.809 -2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.462 -5.776 -3.830 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.502 -6.796 -4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.427 -7.776 -2.708 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.709 -7.854 -4.436 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.149 -9.092 -4.019 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.194 -9.722 -2.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.474 -10.970 -4.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.913 -10.160 -4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.901 -9.549 -5.665 1.00 0.00 H new ATOM 483 N GLN A 32 -1.119 -8.298 -0.239 1.00 0.00 N ATOM 484 CA GLN A 32 -1.595 -9.458 0.573 1.00 0.00 C ATOM 485 C GLN A 32 -2.393 -8.940 1.775 1.00 0.00 C ATOM 486 O GLN A 32 -3.421 -9.482 2.134 1.00 0.00 O ATOM 487 CB GLN A 32 -0.331 -10.174 1.030 1.00 0.00 C ATOM 488 CG GLN A 32 0.008 -11.294 0.045 1.00 0.00 C ATOM 489 CD GLN A 32 -0.674 -12.589 0.490 1.00 0.00 C ATOM 490 OE1 GLN A 32 -1.696 -12.557 1.147 1.00 0.00 O ATOM 491 NE2 GLN A 32 -0.148 -13.737 0.159 1.00 0.00 N ATOM 0 H GLN A 32 -0.111 -8.264 -0.390 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.247 -10.127 0.012 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.497 -9.468 1.092 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.475 -10.586 2.029 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.322 -11.023 -0.958 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.088 -11.437 -0.002 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.710 -13.765 -0.392 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.595 -14.606 0.452 1.00 0.00 H new ATOM 500 N TYR A 33 -1.937 -7.863 2.369 1.00 0.00 N ATOM 501 CA TYR A 33 -2.680 -7.265 3.518 1.00 0.00 C ATOM 502 C TYR A 33 -4.022 -6.741 2.996 1.00 0.00 C ATOM 503 O TYR A 33 -5.059 -6.933 3.603 1.00 0.00 O ATOM 504 CB TYR A 33 -1.790 -6.119 4.018 1.00 0.00 C ATOM 505 CG TYR A 33 -2.506 -5.360 5.101 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.546 -5.880 6.393 1.00 0.00 C ATOM 507 CD2 TYR A 33 -3.140 -4.149 4.808 1.00 0.00 C ATOM 508 CE1 TYR A 33 -3.218 -5.193 7.401 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.813 -3.455 5.817 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.854 -3.977 7.117 1.00 0.00 C ATOM 511 OH TYR A 33 -4.520 -3.296 8.115 1.00 0.00 O ATOM 0 H TYR A 33 -1.082 -7.374 2.106 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.887 -7.971 4.322 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.849 -6.516 4.399 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.543 -5.450 3.193 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.055 -6.817 6.613 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.110 -3.751 3.805 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.249 -5.598 8.402 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.301 -2.517 5.595 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.903 -2.472 7.749 1.00 0.00 H new ATOM 521 N ILE A 34 -3.997 -6.101 1.856 1.00 0.00 N ATOM 522 CA ILE A 34 -5.259 -5.576 1.251 1.00 0.00 C ATOM 523 C ILE A 34 -6.189 -6.753 0.929 1.00 0.00 C ATOM 524 O ILE A 34 -7.399 -6.623 0.935 1.00 0.00 O ATOM 525 CB ILE A 34 -4.812 -4.865 -0.035 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.867 -3.694 0.332 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.037 -4.369 -0.826 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.652 -2.467 0.813 1.00 0.00 C ATOM 0 H ILE A 34 -3.152 -5.918 1.314 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.803 -4.902 1.912 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.271 -5.564 -0.672 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.176 -4.014 1.112 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.265 -3.425 -0.536 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.705 -3.867 -1.735 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.668 -5.218 -1.090 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.607 -3.670 -0.214 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.957 -1.665 1.062 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.324 -2.133 0.023 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.233 -2.730 1.697 1.00 0.00 H new ATOM 540 N ASN A 35 -5.622 -7.903 0.649 1.00 0.00 N ATOM 541 CA ASN A 35 -6.455 -9.103 0.326 1.00 0.00 C ATOM 542 C ASN A 35 -7.381 -9.438 1.498 1.00 0.00 C ATOM 543 O ASN A 35 -8.454 -9.983 1.316 1.00 0.00 O ATOM 544 CB ASN A 35 -5.452 -10.236 0.095 1.00 0.00 C ATOM 545 CG ASN A 35 -6.156 -11.412 -0.584 1.00 0.00 C ATOM 546 OD1 ASN A 35 -6.463 -11.355 -1.758 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.426 -12.483 0.110 1.00 0.00 N ATOM 0 H ASN A 35 -4.615 -8.061 0.631 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.091 -8.939 -0.544 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.628 -9.885 -0.526 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.023 -10.555 1.045 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.895 -13.273 -0.333 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.168 -12.530 1.096 1.00 0.00 H new ATOM 554 N ASP A 36 -6.971 -9.115 2.699 1.00 0.00 N ATOM 555 CA ASP A 36 -7.821 -9.410 3.892 1.00 0.00 C ATOM 556 C ASP A 36 -8.938 -8.370 4.013 1.00 0.00 C ATOM 557 O ASP A 36 -10.096 -8.708 4.178 1.00 0.00 O ATOM 558 CB ASP A 36 -6.874 -9.322 5.090 1.00 0.00 C ATOM 559 CG ASP A 36 -6.353 -10.719 5.433 1.00 0.00 C ATOM 560 OD1 ASP A 36 -7.166 -11.620 5.556 1.00 0.00 O ATOM 561 OD2 ASP A 36 -5.149 -10.864 5.567 1.00 0.00 O ATOM 0 H ASP A 36 -6.082 -8.659 2.905 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.300 -10.387 3.825 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.041 -8.658 4.860 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.394 -8.896 5.948 1.00 0.00 H new ATOM 566 N ASN A 37 -8.596 -7.109 3.932 1.00 0.00 N ATOM 567 CA ASN A 37 -9.635 -6.038 4.040 1.00 0.00 C ATOM 568 C ASN A 37 -10.587 -6.105 2.844 1.00 0.00 C ATOM 569 O ASN A 37 -11.744 -5.739 2.940 1.00 0.00 O ATOM 570 CB ASN A 37 -8.858 -4.719 4.032 1.00 0.00 C ATOM 571 CG ASN A 37 -7.973 -4.640 5.277 1.00 0.00 C ATOM 572 OD1 ASN A 37 -6.920 -5.244 5.328 1.00 0.00 O ATOM 573 ND2 ASN A 37 -8.358 -3.915 6.292 1.00 0.00 N ATOM 0 H ASN A 37 -7.642 -6.774 3.796 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.242 -6.145 4.939 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.246 -4.651 3.133 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.550 -3.877 4.011 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.775 -3.856 7.127 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.242 -3.408 6.250 1.00 0.00 H new ATOM 580 N GLY A 38 -10.107 -6.569 1.718 1.00 0.00 N ATOM 581 CA GLY A 38 -10.975 -6.664 0.509 1.00 0.00 C ATOM 582 C GLY A 38 -11.069 -5.292 -0.161 1.00 0.00 C ATOM 583 O GLY A 38 -12.091 -4.931 -0.715 1.00 0.00 O ATOM 0 H GLY A 38 -9.147 -6.887 1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.566 -7.394 -0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.969 -7.013 0.789 1.00 0.00 H new ATOM 587 N ILE A 39 -10.008 -4.526 -0.114 1.00 0.00 N ATOM 588 CA ILE A 39 -10.026 -3.173 -0.747 1.00 0.00 C ATOM 589 C ILE A 39 -8.998 -3.109 -1.884 1.00 0.00 C ATOM 590 O ILE A 39 -8.010 -2.405 -1.799 1.00 0.00 O ATOM 591 CB ILE A 39 -9.655 -2.199 0.380 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.680 -2.304 1.523 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.636 -0.764 -0.159 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.087 -1.969 1.012 1.00 0.00 C ATOM 0 H ILE A 39 -9.129 -4.780 0.336 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.995 -2.932 -1.184 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.666 -2.457 0.759 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.668 -3.311 1.940 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.407 -1.622 2.329 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.372 -0.077 0.645 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.900 -0.686 -0.959 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.622 -0.508 -0.546 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.800 -2.048 1.832 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.098 -0.953 0.617 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.363 -2.668 0.222 1.00 0.00 H new ATOM 606 N ASP A 40 -9.230 -3.838 -2.945 1.00 0.00 N ATOM 607 CA ASP A 40 -8.276 -3.824 -4.094 1.00 0.00 C ATOM 608 C ASP A 40 -8.921 -3.139 -5.302 1.00 0.00 C ATOM 609 O ASP A 40 -9.649 -3.754 -6.058 1.00 0.00 O ATOM 610 CB ASP A 40 -7.999 -5.297 -4.398 1.00 0.00 C ATOM 611 CG ASP A 40 -6.958 -5.401 -5.514 1.00 0.00 C ATOM 612 OD1 ASP A 40 -5.922 -4.768 -5.392 1.00 0.00 O ATOM 613 OD2 ASP A 40 -7.215 -6.110 -6.473 1.00 0.00 O ATOM 0 H ASP A 40 -10.041 -4.444 -3.065 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.361 -3.277 -3.867 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.639 -5.803 -3.502 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.920 -5.797 -4.698 1.00 0.00 H new ATOM 618 N GLY A 41 -8.662 -1.868 -5.483 1.00 0.00 N ATOM 619 CA GLY A 41 -9.261 -1.134 -6.636 1.00 0.00 C ATOM 620 C GLY A 41 -8.155 -0.469 -7.458 1.00 0.00 C ATOM 621 O GLY A 41 -7.648 -1.041 -8.405 1.00 0.00 O ATOM 0 H GLY A 41 -8.060 -1.307 -4.880 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.828 -1.823 -7.262 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.961 -0.381 -6.275 1.00 0.00 H new ATOM 625 N GLU A 42 -7.784 0.737 -7.107 1.00 0.00 N ATOM 626 CA GLU A 42 -6.715 1.448 -7.872 1.00 0.00 C ATOM 627 C GLU A 42 -5.659 2.014 -6.918 1.00 0.00 C ATOM 628 O GLU A 42 -5.962 2.798 -6.038 1.00 0.00 O ATOM 629 CB GLU A 42 -7.439 2.585 -8.604 1.00 0.00 C ATOM 630 CG GLU A 42 -7.546 2.256 -10.095 1.00 0.00 C ATOM 631 CD GLU A 42 -8.806 2.905 -10.672 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.836 2.834 -10.022 1.00 0.00 O ATOM 633 OE2 GLU A 42 -8.719 3.462 -11.754 1.00 0.00 O ATOM 0 H GLU A 42 -8.176 1.260 -6.323 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.194 0.783 -8.561 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.434 2.727 -8.181 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.898 3.521 -8.467 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.663 2.618 -10.622 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.582 1.176 -10.238 1.00 0.00 H new ATOM 640 N TRP A 43 -4.421 1.624 -7.094 1.00 0.00 N ATOM 641 CA TRP A 43 -3.337 2.139 -6.208 1.00 0.00 C ATOM 642 C TRP A 43 -2.615 3.299 -6.896 1.00 0.00 C ATOM 643 O TRP A 43 -2.723 3.486 -8.093 1.00 0.00 O ATOM 644 CB TRP A 43 -2.352 0.979 -6.032 1.00 0.00 C ATOM 645 CG TRP A 43 -2.923 -0.127 -5.195 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.233 -0.468 -5.083 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.193 -1.055 -4.351 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.336 -1.562 -4.247 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.108 -1.952 -3.761 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.832 -1.200 -4.049 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.688 -2.961 -2.900 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.404 -2.213 -3.177 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.329 -3.090 -2.605 1.00 0.00 C ATOM 0 H TRP A 43 -4.116 0.970 -7.815 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.735 2.492 -5.256 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.077 0.587 -7.011 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.437 1.348 -5.568 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.058 0.034 -5.568 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.215 -2.025 -4.017 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.109 -0.529 -4.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.407 -3.639 -2.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.646 -2.315 -2.947 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.993 -3.868 -1.935 1.00 0.00 H new ATOM 664 N THR A 44 -1.856 4.057 -6.151 1.00 0.00 N ATOM 665 CA THR A 44 -1.090 5.188 -6.752 1.00 0.00 C ATOM 666 C THR A 44 0.191 5.410 -5.950 1.00 0.00 C ATOM 667 O THR A 44 0.166 5.490 -4.736 1.00 0.00 O ATOM 668 CB THR A 44 -1.997 6.418 -6.673 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.284 6.712 -5.315 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.301 6.153 -7.429 1.00 0.00 C ATOM 0 H THR A 44 -1.733 3.941 -5.145 1.00 0.00 H new ATOM 0 HA THR A 44 -0.808 4.986 -7.785 1.00 0.00 H new ATOM 0 HB THR A 44 -1.487 7.268 -7.127 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.864 7.501 -5.266 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.942 7.033 -7.369 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.078 5.937 -8.474 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.813 5.300 -6.984 1.00 0.00 H new ATOM 678 N TYR A 45 1.307 5.500 -6.620 1.00 0.00 N ATOM 679 CA TYR A 45 2.600 5.705 -5.904 1.00 0.00 C ATOM 680 C TYR A 45 2.891 7.204 -5.762 1.00 0.00 C ATOM 681 O TYR A 45 2.288 8.026 -6.426 1.00 0.00 O ATOM 682 CB TYR A 45 3.650 5.032 -6.794 1.00 0.00 C ATOM 683 CG TYR A 45 5.017 5.165 -6.163 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.258 4.629 -4.892 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.042 5.827 -6.849 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.523 4.755 -4.308 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.308 5.953 -6.265 1.00 0.00 C ATOM 688 CZ TYR A 45 7.549 5.417 -4.994 1.00 0.00 C ATOM 689 OH TYR A 45 8.796 5.541 -4.418 1.00 0.00 O ATOM 0 H TYR A 45 1.380 5.440 -7.636 1.00 0.00 H new ATOM 0 HA TYR A 45 2.591 5.288 -4.897 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.403 3.979 -6.931 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.650 5.490 -7.783 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.467 4.118 -4.363 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.856 6.241 -7.829 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.708 4.342 -3.328 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.099 6.464 -6.795 1.00 0.00 H new ATOM 0 HH TYR A 45 9.391 6.026 -5.027 1.00 0.00 H new ATOM 699 N ASP A 46 3.819 7.562 -4.908 1.00 0.00 N ATOM 700 CA ASP A 46 4.161 9.008 -4.728 1.00 0.00 C ATOM 701 C ASP A 46 5.674 9.167 -4.560 1.00 0.00 C ATOM 702 O ASP A 46 6.290 8.495 -3.753 1.00 0.00 O ATOM 703 CB ASP A 46 3.438 9.462 -3.452 1.00 0.00 C ATOM 704 CG ASP A 46 1.941 9.149 -3.555 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.342 9.532 -4.547 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.420 8.534 -2.639 1.00 0.00 O ATOM 0 H ASP A 46 4.354 6.916 -4.328 1.00 0.00 H new ATOM 0 HA ASP A 46 3.857 9.603 -5.590 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.864 8.958 -2.584 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.584 10.532 -3.303 1.00 0.00 H new ATOM 711 N ASP A 47 6.272 10.057 -5.311 1.00 0.00 N ATOM 712 CA ASP A 47 7.747 10.272 -5.195 1.00 0.00 C ATOM 713 C ASP A 47 8.088 11.073 -3.927 1.00 0.00 C ATOM 714 O ASP A 47 9.245 11.289 -3.621 1.00 0.00 O ATOM 715 CB ASP A 47 8.135 11.061 -6.447 1.00 0.00 C ATOM 716 CG ASP A 47 9.651 11.259 -6.479 1.00 0.00 C ATOM 717 OD1 ASP A 47 10.359 10.266 -6.445 1.00 0.00 O ATOM 718 OD2 ASP A 47 10.079 12.400 -6.536 1.00 0.00 O ATOM 0 H ASP A 47 5.802 10.645 -6.000 1.00 0.00 H new ATOM 0 HA ASP A 47 8.287 9.328 -5.119 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.809 10.529 -7.340 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.632 12.028 -6.450 1.00 0.00 H new ATOM 723 N ALA A 48 7.094 11.514 -3.185 1.00 0.00 N ATOM 724 CA ALA A 48 7.368 12.298 -1.938 1.00 0.00 C ATOM 725 C ALA A 48 8.248 11.485 -0.981 1.00 0.00 C ATOM 726 O ALA A 48 9.421 11.762 -0.814 1.00 0.00 O ATOM 727 CB ALA A 48 5.991 12.547 -1.316 1.00 0.00 C ATOM 0 H ALA A 48 6.106 11.364 -3.391 1.00 0.00 H new ATOM 0 HA ALA A 48 7.898 13.228 -2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.106 13.118 -0.395 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.372 13.108 -2.016 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.514 11.592 -1.094 1.00 0.00 H new ATOM 733 N THR A 49 7.685 10.483 -0.360 1.00 0.00 N ATOM 734 CA THR A 49 8.469 9.635 0.586 1.00 0.00 C ATOM 735 C THR A 49 8.212 8.158 0.276 1.00 0.00 C ATOM 736 O THR A 49 8.109 7.334 1.165 1.00 0.00 O ATOM 737 CB THR A 49 7.940 10.000 1.977 1.00 0.00 C ATOM 738 OG1 THR A 49 8.648 9.257 2.960 1.00 0.00 O ATOM 739 CG2 THR A 49 6.446 9.671 2.064 1.00 0.00 C ATOM 0 H THR A 49 6.707 10.213 -0.468 1.00 0.00 H new ATOM 0 HA THR A 49 9.544 9.799 0.512 1.00 0.00 H new ATOM 0 HB THR A 49 8.084 11.066 2.151 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.737 8.327 2.666 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.073 9.932 3.054 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.903 10.241 1.310 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.297 8.605 1.889 1.00 0.00 H new ATOM 747 N LYS A 50 8.088 7.829 -0.984 1.00 0.00 N ATOM 748 CA LYS A 50 7.815 6.415 -1.391 1.00 0.00 C ATOM 749 C LYS A 50 6.528 5.907 -0.733 1.00 0.00 C ATOM 750 O LYS A 50 6.509 4.864 -0.107 1.00 0.00 O ATOM 751 CB LYS A 50 9.028 5.590 -0.934 1.00 0.00 C ATOM 752 CG LYS A 50 10.302 6.156 -1.568 1.00 0.00 C ATOM 753 CD LYS A 50 11.270 5.013 -1.882 1.00 0.00 C ATOM 754 CE LYS A 50 11.991 4.587 -0.602 1.00 0.00 C ATOM 755 NZ LYS A 50 13.370 4.232 -1.038 1.00 0.00 N ATOM 0 H LYS A 50 8.165 8.488 -1.759 1.00 0.00 H new ATOM 0 HA LYS A 50 7.673 6.333 -2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.109 5.614 0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.900 4.546 -1.221 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.056 6.699 -2.481 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.772 6.868 -0.890 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.726 4.168 -2.304 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.995 5.332 -2.631 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.004 5.394 0.131 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.494 3.738 -0.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 13.927 3.929 -0.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.327 3.457 -1.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.820 5.062 -1.475 1.00 0.00 H new ATOM 769 N THR A 51 5.451 6.636 -0.886 1.00 0.00 N ATOM 770 CA THR A 51 4.151 6.204 -0.289 1.00 0.00 C ATOM 771 C THR A 51 3.313 5.489 -1.353 1.00 0.00 C ATOM 772 O THR A 51 3.701 5.408 -2.503 1.00 0.00 O ATOM 773 CB THR A 51 3.461 7.499 0.151 1.00 0.00 C ATOM 774 OG1 THR A 51 4.405 8.345 0.789 1.00 0.00 O ATOM 775 CG2 THR A 51 2.319 7.182 1.123 1.00 0.00 C ATOM 0 H THR A 51 5.417 7.516 -1.401 1.00 0.00 H new ATOM 0 HA THR A 51 4.283 5.514 0.545 1.00 0.00 H new ATOM 0 HB THR A 51 3.053 8.001 -0.726 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.964 9.174 1.069 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.835 8.109 1.430 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.590 6.538 0.631 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.719 6.674 2.000 1.00 0.00 H new ATOM 783 N TRP A 52 2.170 4.973 -0.980 1.00 0.00 N ATOM 784 CA TRP A 52 1.307 4.265 -1.967 1.00 0.00 C ATOM 785 C TRP A 52 -0.169 4.569 -1.700 1.00 0.00 C ATOM 786 O TRP A 52 -0.504 5.405 -0.883 1.00 0.00 O ATOM 787 CB TRP A 52 1.568 2.783 -1.731 1.00 0.00 C ATOM 788 CG TRP A 52 2.847 2.369 -2.377 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.044 2.268 -1.760 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.062 1.980 -3.755 1.00 0.00 C ATOM 791 NE1 TRP A 52 4.988 1.854 -2.685 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.426 1.663 -3.933 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.205 1.883 -4.855 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.925 1.258 -5.172 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.697 1.475 -6.106 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.056 1.164 -6.264 1.00 0.00 C ATOM 0 H TRP A 52 1.798 5.013 -0.031 1.00 0.00 H new ATOM 0 HA TRP A 52 1.527 4.573 -2.989 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.612 2.581 -0.661 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.743 2.194 -2.133 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.234 2.476 -0.717 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.975 1.708 -2.472 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.158 2.123 -4.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.972 1.019 -5.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.027 1.400 -6.949 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.431 0.852 -7.228 1.00 0.00 H new ATOM 807 N THR A 53 -1.051 3.878 -2.379 1.00 0.00 N ATOM 808 CA THR A 53 -2.513 4.099 -2.168 1.00 0.00 C ATOM 809 C THR A 53 -3.298 2.862 -2.616 1.00 0.00 C ATOM 810 O THR A 53 -2.743 1.931 -3.167 1.00 0.00 O ATOM 811 CB THR A 53 -2.878 5.309 -3.032 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.878 6.309 -2.902 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.225 5.876 -2.578 1.00 0.00 C ATOM 0 H THR A 53 -0.819 3.168 -3.073 1.00 0.00 H new ATOM 0 HA THR A 53 -2.753 4.272 -1.119 1.00 0.00 H new ATOM 0 HB THR A 53 -2.946 4.998 -4.074 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.728 6.737 -3.771 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.483 6.737 -3.194 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.995 5.112 -2.682 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.157 6.184 -1.534 1.00 0.00 H new ATOM 821 N VAL A 54 -4.585 2.844 -2.372 1.00 0.00 N ATOM 822 CA VAL A 54 -5.421 1.663 -2.768 1.00 0.00 C ATOM 823 C VAL A 54 -6.907 1.985 -2.552 1.00 0.00 C ATOM 824 O VAL A 54 -7.500 1.593 -1.565 1.00 0.00 O ATOM 825 CB VAL A 54 -4.956 0.509 -1.853 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.999 0.951 -0.391 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.860 -0.718 -2.029 1.00 0.00 C ATOM 0 H VAL A 54 -5.097 3.598 -1.914 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.306 1.400 -3.819 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.935 0.246 -2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.669 0.131 0.247 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.340 1.808 -0.250 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.019 1.230 -0.125 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.516 -1.520 -1.376 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.886 -0.454 -1.771 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.822 -1.053 -3.066 1.00 0.00 H new ATOM 837 N THR A 55 -7.506 2.696 -3.474 1.00 0.00 N ATOM 838 CA THR A 55 -8.950 3.050 -3.337 1.00 0.00 C ATOM 839 C THR A 55 -9.828 1.908 -3.856 1.00 0.00 C ATOM 840 O THR A 55 -9.619 1.400 -4.941 1.00 0.00 O ATOM 841 CB THR A 55 -9.135 4.300 -4.200 1.00 0.00 C ATOM 842 OG1 THR A 55 -8.031 5.174 -4.009 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.427 5.013 -3.797 1.00 0.00 C ATOM 0 H THR A 55 -7.054 3.047 -4.318 1.00 0.00 H new ATOM 0 HA THR A 55 -9.235 3.223 -2.299 1.00 0.00 H new ATOM 0 HB THR A 55 -9.193 4.012 -5.250 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.148 5.974 -4.562 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.558 5.903 -4.412 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.274 4.342 -3.944 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.371 5.302 -2.748 1.00 0.00 H new ATOM 851 N GLU A 56 -10.809 1.503 -3.087 1.00 0.00 N ATOM 852 CA GLU A 56 -11.707 0.392 -3.532 1.00 0.00 C ATOM 853 C GLU A 56 -12.431 0.782 -4.823 1.00 0.00 C ATOM 854 O GLU A 56 -13.131 1.781 -4.808 1.00 0.00 O ATOM 855 CB GLU A 56 -12.711 0.202 -2.392 1.00 0.00 C ATOM 856 CG GLU A 56 -13.477 -1.106 -2.599 1.00 0.00 C ATOM 857 CD GLU A 56 -14.897 -0.959 -2.048 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.038 -0.901 -0.838 1.00 0.00 O ATOM 859 OE2 GLU A 56 -15.818 -0.907 -2.846 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.273 0.075 -5.805 1.00 0.00 O ATOM 0 H GLU A 56 -11.027 1.894 -2.170 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.153 -0.523 -3.740 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.191 0.183 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.406 1.042 -2.361 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -13.511 -1.356 -3.659 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.963 -1.924 -2.095 1.00 0.00 H new