USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 495 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 18 SER OG : rot -170:sc= -1.26 USER MOD Set 1.2: A 20 ASN : amide:sc= -1.82! C(o=-2.9!,f=-8.8!) USER MOD Set 1.3: A 22 GLN : amide:sc= 0.203 K(o=-2.9,f=-8.1!) USER MOD Single : A 2 ASN :FLIP amide:sc= 1.16 F(o=-0.28,f=1.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 150:sc= -0.641 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= 0.289 (180deg=-0.066) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -157:sc= 2.19 USER MOD Single : A 45 SER OG : rot 20:sc= 0.388 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.729 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.341 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 158:sc= -3.62! (180deg=-4.93!) USER MOD Single : A 67 THR OG1 : rot -74:sc= 0.236 USER MOD Single : A 71 TYR OH : rot -140:sc= -2.22! USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.427 7.515 -5.747 1.00 0.45 N ATOM 9 CA ASN A 2 9.565 6.326 -6.576 1.00 0.32 C ATOM 10 C ASN A 2 8.639 5.229 -6.085 1.00 0.22 C ATOM 11 O ASN A 2 8.165 5.262 -4.946 1.00 0.22 O ATOM 12 CB ASN A 2 11.013 5.819 -6.566 1.00 0.41 C ATOM 13 CG ASN A 2 11.520 5.444 -5.182 1.00 1.21 C ATOM 14 OD1 ASN A 2 12.405 4.460 -5.127 1.00 2.00 O flip ATOM 15 ND2 ASN A 2 11.128 6.032 -4.172 1.00 1.83 N flip ATOM 0 HA ASN A 2 9.294 6.595 -7.597 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.089 4.949 -7.219 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.661 6.589 -6.984 1.00 0.41 H new ATOM 0 HD21 ASN A 2 10.445 6.785 -4.253 1.00 1.83 H new ATOM 0 HD22 ASN A 2 11.486 5.765 -3.255 1.00 1.83 H new ATOM 22 N ALA A 3 8.369 4.271 -6.957 1.00 0.18 N ATOM 23 CA ALA A 3 7.521 3.148 -6.606 1.00 0.14 C ATOM 24 C ALA A 3 8.314 2.148 -5.780 1.00 0.15 C ATOM 25 O ALA A 3 9.209 1.468 -6.284 1.00 0.24 O ATOM 26 CB ALA A 3 6.935 2.505 -7.853 1.00 0.17 C ATOM 0 H ALA A 3 8.726 4.250 -7.912 1.00 0.18 H new ATOM 0 HA ALA A 3 6.685 3.503 -6.004 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.302 1.665 -7.566 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.339 3.239 -8.395 1.00 0.17 H new ATOM 0 HB3 ALA A 3 7.743 2.149 -8.493 1.00 0.17 H new ATOM 32 N ILE A 4 7.969 2.074 -4.509 1.00 0.10 N ATOM 33 CA ILE A 4 8.751 1.346 -3.525 1.00 0.10 C ATOM 34 C ILE A 4 8.275 -0.093 -3.367 1.00 0.09 C ATOM 35 O ILE A 4 8.936 -0.908 -2.726 1.00 0.11 O ATOM 36 CB ILE A 4 8.681 2.054 -2.160 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.267 1.975 -1.582 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.125 3.499 -2.299 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.128 2.589 -0.205 1.00 0.15 C ATOM 0 H ILE A 4 7.135 2.519 -4.127 1.00 0.10 H new ATOM 0 HA ILE A 4 9.780 1.327 -3.884 1.00 0.10 H new ATOM 0 HB ILE A 4 9.355 1.548 -1.469 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.579 2.476 -2.263 1.00 0.12 H new ATOM 0 HG13 ILE A 4 6.963 0.929 -1.534 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.072 3.991 -1.328 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.151 3.531 -2.666 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.472 4.014 -3.003 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.097 2.492 0.134 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.789 2.073 0.492 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.399 3.644 -0.248 1.00 0.15 H new ATOM 51 N GLY A 5 7.125 -0.398 -3.936 1.00 0.09 N ATOM 52 CA GLY A 5 6.594 -1.740 -3.849 1.00 0.09 C ATOM 53 C GLY A 5 5.429 -1.931 -4.775 1.00 0.08 C ATOM 54 O GLY A 5 5.018 -0.992 -5.452 1.00 0.10 O ATOM 0 H GLY A 5 6.547 0.260 -4.458 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.376 -2.459 -4.094 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.283 -1.944 -2.824 1.00 0.09 H new ATOM 58 N PHE A 6 4.897 -3.138 -4.816 1.00 0.08 N ATOM 59 CA PHE A 6 3.837 -3.470 -5.752 1.00 0.08 C ATOM 60 C PHE A 6 2.857 -4.451 -5.134 1.00 0.09 C ATOM 61 O PHE A 6 3.220 -5.249 -4.269 1.00 0.10 O ATOM 62 CB PHE A 6 4.436 -4.058 -7.025 1.00 0.09 C ATOM 63 CG PHE A 6 5.324 -3.092 -7.756 1.00 0.11 C ATOM 64 CD1 PHE A 6 4.783 -2.235 -8.692 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.687 -3.021 -7.490 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.577 -1.325 -9.360 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.486 -2.114 -8.156 1.00 0.16 C ATOM 68 CZ PHE A 6 6.930 -1.265 -9.094 1.00 0.20 C ATOM 0 H PHE A 6 5.182 -3.908 -4.210 1.00 0.08 H new ATOM 0 HA PHE A 6 3.295 -2.557 -5.998 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.009 -4.950 -6.772 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.630 -4.374 -7.687 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.725 -2.277 -8.905 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.124 -3.681 -6.756 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.140 -0.660 -10.090 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.544 -2.068 -7.944 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.553 -0.556 -9.618 1.00 0.20 H new ATOM 78 N ILE A 7 1.618 -4.381 -5.579 1.00 0.09 N ATOM 79 CA ILE A 7 0.565 -5.243 -5.054 1.00 0.09 C ATOM 80 C ILE A 7 0.656 -6.638 -5.654 1.00 0.11 C ATOM 81 O ILE A 7 0.584 -6.801 -6.871 1.00 0.14 O ATOM 82 CB ILE A 7 -0.836 -4.683 -5.357 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.910 -3.188 -5.027 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.891 -5.462 -4.582 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.699 -2.854 -3.572 1.00 0.11 C ATOM 0 H ILE A 7 1.310 -3.735 -6.306 1.00 0.09 H new ATOM 0 HA ILE A 7 0.711 -5.286 -3.975 1.00 0.09 H new ATOM 0 HB ILE A 7 -1.032 -4.799 -6.423 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.162 -2.661 -5.619 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.884 -2.809 -5.335 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.878 -5.057 -4.804 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.855 -6.512 -4.873 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.695 -5.375 -3.513 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.769 -1.775 -3.433 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.463 -3.348 -2.971 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.287 -3.197 -3.259 1.00 0.11 H new ATOM 97 N THR A 8 0.803 -7.640 -4.807 1.00 0.12 N ATOM 98 CA THR A 8 0.868 -9.020 -5.270 1.00 0.15 C ATOM 99 C THR A 8 -0.348 -9.799 -4.789 1.00 0.16 C ATOM 100 O THR A 8 -0.715 -10.830 -5.357 1.00 0.20 O ATOM 101 CB THR A 8 2.163 -9.694 -4.782 1.00 0.16 C ATOM 102 OG1 THR A 8 2.215 -9.689 -3.348 1.00 0.17 O ATOM 103 CG2 THR A 8 3.372 -8.958 -5.330 1.00 0.17 C ATOM 0 H THR A 8 0.880 -7.528 -3.796 1.00 0.12 H new ATOM 0 HA THR A 8 0.871 -9.017 -6.360 1.00 0.15 H new ATOM 0 HB THR A 8 2.172 -10.724 -5.139 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.042 -10.122 -3.049 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.283 -9.443 -4.979 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.347 -8.978 -6.420 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.355 -7.924 -4.986 1.00 0.17 H new ATOM 111 N LYS A 9 -0.972 -9.287 -3.744 1.00 0.15 N ATOM 112 CA LYS A 9 -2.222 -9.828 -3.251 1.00 0.17 C ATOM 113 C LYS A 9 -3.102 -8.681 -2.788 1.00 0.14 C ATOM 114 O LYS A 9 -2.600 -7.681 -2.285 1.00 0.17 O ATOM 115 CB LYS A 9 -1.989 -10.811 -2.104 1.00 0.22 C ATOM 116 CG LYS A 9 -3.257 -11.495 -1.634 1.00 0.33 C ATOM 117 CD LYS A 9 -3.026 -12.291 -0.369 1.00 1.11 C ATOM 118 CE LYS A 9 -4.268 -13.067 0.033 1.00 1.47 C ATOM 119 NZ LYS A 9 -4.027 -13.916 1.226 1.00 2.36 N ATOM 0 H LYS A 9 -0.626 -8.486 -3.215 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.713 -10.375 -4.056 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.273 -11.568 -2.423 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.539 -10.280 -1.265 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -4.030 -10.747 -1.458 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.626 -12.156 -2.418 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -2.196 -12.982 -0.519 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -2.739 -11.618 0.439 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -5.080 -12.370 0.241 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -4.590 -13.693 -0.799 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -4.898 -14.429 1.469 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -3.269 -14.598 1.019 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -3.744 -13.316 2.027 1.00 2.36 H new ATOM 133 N LEU A 10 -4.397 -8.814 -2.975 1.00 0.13 N ATOM 134 CA LEU A 10 -5.326 -7.758 -2.630 1.00 0.13 C ATOM 135 C LEU A 10 -6.732 -8.306 -2.460 1.00 0.13 C ATOM 136 O LEU A 10 -7.148 -9.211 -3.186 1.00 0.17 O ATOM 137 CB LEU A 10 -5.300 -6.678 -3.711 1.00 0.13 C ATOM 138 CG LEU A 10 -6.335 -5.568 -3.568 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.736 -4.251 -4.003 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.577 -5.877 -4.393 1.00 0.18 C ATOM 0 H LEU A 10 -4.834 -9.649 -3.367 1.00 0.13 H new ATOM 0 HA LEU A 10 -5.021 -7.321 -1.679 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.309 -6.225 -3.721 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.441 -7.157 -4.680 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.630 -5.501 -2.521 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.480 -3.461 -3.899 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.872 -4.021 -3.380 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.423 -4.320 -5.045 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.302 -5.071 -4.275 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.302 -5.968 -5.444 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -8.017 -6.814 -4.051 1.00 0.18 H new ATOM 152 N ASP A 11 -7.447 -7.758 -1.493 1.00 0.14 N ATOM 153 CA ASP A 11 -8.837 -8.124 -1.257 1.00 0.16 C ATOM 154 C ASP A 11 -9.618 -6.946 -0.706 1.00 0.16 C ATOM 155 O ASP A 11 -9.029 -5.960 -0.261 1.00 0.19 O ATOM 156 CB ASP A 11 -8.947 -9.296 -0.282 1.00 0.25 C ATOM 157 CG ASP A 11 -8.964 -10.645 -0.971 1.00 1.08 C ATOM 158 OD1 ASP A 11 -7.992 -11.413 -0.800 1.00 1.94 O ATOM 159 OD2 ASP A 11 -9.936 -10.938 -1.702 1.00 1.41 O ATOM 0 H ASP A 11 -7.086 -7.051 -0.852 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.258 -8.423 -2.217 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -8.109 -9.261 0.414 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -9.857 -9.185 0.308 1.00 0.25 H new ATOM 164 N GLY A 12 -10.940 -7.059 -0.737 1.00 0.23 N ATOM 165 CA GLY A 12 -11.799 -6.043 -0.163 1.00 0.23 C ATOM 166 C GLY A 12 -11.751 -4.727 -0.914 1.00 0.20 C ATOM 167 O GLY A 12 -11.531 -4.696 -2.128 1.00 0.27 O ATOM 0 H GLY A 12 -11.436 -7.846 -1.155 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.826 -6.409 -0.150 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.508 -5.873 0.874 1.00 0.23 H new ATOM 171 N SER A 13 -11.957 -3.643 -0.188 1.00 0.18 N ATOM 172 CA SER A 13 -11.949 -2.317 -0.771 1.00 0.18 C ATOM 173 C SER A 13 -10.700 -1.584 -0.317 1.00 0.15 C ATOM 174 O SER A 13 -10.352 -1.621 0.865 1.00 0.19 O ATOM 175 CB SER A 13 -13.202 -1.547 -0.355 1.00 0.23 C ATOM 176 OG SER A 13 -13.275 -0.288 -1.002 1.00 1.16 O ATOM 0 H SER A 13 -12.133 -3.658 0.817 1.00 0.18 H new ATOM 0 HA SER A 13 -11.946 -2.397 -1.858 1.00 0.18 H new ATOM 0 HB2 SER A 13 -14.088 -2.134 -0.597 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.200 -1.403 0.725 1.00 0.23 H new ATOM 0 HG SER A 13 -14.088 0.180 -0.717 1.00 1.16 H new ATOM 182 N VAL A 14 -10.013 -0.944 -1.247 1.00 0.13 N ATOM 183 CA VAL A 14 -8.761 -0.274 -0.933 1.00 0.12 C ATOM 184 C VAL A 14 -8.611 1.031 -1.713 1.00 0.11 C ATOM 185 O VAL A 14 -9.182 1.213 -2.789 1.00 0.13 O ATOM 186 CB VAL A 14 -7.527 -1.162 -1.214 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.678 -2.544 -0.601 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.279 -1.253 -2.701 1.00 0.20 C ATOM 0 H VAL A 14 -10.299 -0.874 -2.224 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.803 -0.061 0.135 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.662 -0.695 -0.743 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.791 -3.138 -0.820 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -7.796 -2.452 0.479 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.556 -3.034 -1.021 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.408 -1.881 -2.887 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -8.151 -1.689 -3.189 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -7.099 -0.255 -3.102 1.00 0.20 H new ATOM 198 N THR A 15 -7.852 1.935 -1.131 1.00 0.10 N ATOM 199 CA THR A 15 -7.533 3.225 -1.719 1.00 0.10 C ATOM 200 C THR A 15 -6.177 3.673 -1.202 1.00 0.10 C ATOM 201 O THR A 15 -5.720 3.173 -0.183 1.00 0.10 O ATOM 202 CB THR A 15 -8.611 4.282 -1.374 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.419 3.815 -0.285 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.489 4.568 -2.581 1.00 0.17 C ATOM 0 H THR A 15 -7.428 1.793 -0.214 1.00 0.10 H new ATOM 0 HA THR A 15 -7.507 3.124 -2.804 1.00 0.10 H new ATOM 0 HB THR A 15 -8.110 5.205 -1.084 1.00 0.13 H new ATOM 0 HG1 THR A 15 -9.741 4.581 0.235 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.239 5.313 -2.317 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.874 4.946 -3.397 1.00 0.17 H new ATOM 0 HG23 THR A 15 -9.985 3.650 -2.896 1.00 0.17 H new ATOM 212 N VAL A 16 -5.505 4.558 -1.910 1.00 0.10 N ATOM 213 CA VAL A 16 -4.265 5.113 -1.403 1.00 0.11 C ATOM 214 C VAL A 16 -4.269 6.628 -1.541 1.00 0.11 C ATOM 215 O VAL A 16 -4.688 7.168 -2.558 1.00 0.12 O ATOM 216 CB VAL A 16 -3.017 4.502 -2.091 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.651 5.223 -3.382 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.838 4.499 -1.135 1.00 0.16 C ATOM 0 H VAL A 16 -5.791 4.905 -2.826 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.202 4.851 -0.347 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.269 3.476 -2.359 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.771 4.755 -3.823 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.484 5.161 -4.082 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.436 6.270 -3.166 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -0.969 4.067 -1.631 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.613 5.522 -0.832 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.085 3.906 -0.254 1.00 0.16 H new ATOM 228 N GLN A 17 -3.847 7.292 -0.485 1.00 0.12 N ATOM 229 CA GLN A 17 -3.762 8.739 -0.445 1.00 0.12 C ATOM 230 C GLN A 17 -2.316 9.165 -0.570 1.00 0.13 C ATOM 231 O GLN A 17 -1.570 9.123 0.404 1.00 0.13 O ATOM 232 CB GLN A 17 -4.357 9.258 0.866 1.00 0.14 C ATOM 233 CG GLN A 17 -5.695 9.943 0.690 1.00 0.21 C ATOM 234 CD GLN A 17 -6.320 10.369 2.002 1.00 0.29 C ATOM 235 OE1 GLN A 17 -6.094 9.751 3.046 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.118 11.421 1.960 1.00 0.51 N ATOM 0 H GLN A 17 -3.550 6.839 0.379 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.328 9.159 -1.276 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.472 8.425 1.559 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.657 9.957 1.322 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.567 10.819 0.054 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.377 9.269 0.171 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -7.279 11.904 1.076 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.573 11.750 2.811 1.00 0.51 H new ATOM 245 N SER A 18 -1.919 9.565 -1.766 1.00 0.16 N ATOM 246 CA SER A 18 -0.532 9.913 -2.028 1.00 0.21 C ATOM 247 C SER A 18 -0.093 11.116 -1.189 1.00 0.24 C ATOM 248 O SER A 18 -0.894 11.674 -0.439 1.00 0.25 O ATOM 249 CB SER A 18 -0.333 10.182 -3.519 1.00 0.28 C ATOM 250 OG SER A 18 -1.295 11.100 -4.008 1.00 1.25 O ATOM 0 H SER A 18 -2.538 9.657 -2.572 1.00 0.16 H new ATOM 0 HA SER A 18 0.095 9.070 -1.739 1.00 0.21 H new ATOM 0 HB2 SER A 18 0.669 10.576 -3.689 1.00 0.28 H new ATOM 0 HB3 SER A 18 -0.406 9.246 -4.073 1.00 0.28 H new ATOM 0 HG SER A 18 -1.247 11.134 -4.986 1.00 1.25 H new ATOM 256 N ILE A 19 1.161 11.518 -1.309 1.00 0.29 N ATOM 257 CA ILE A 19 1.696 12.585 -0.466 1.00 0.33 C ATOM 258 C ILE A 19 0.896 13.882 -0.582 1.00 0.40 C ATOM 259 O ILE A 19 0.744 14.609 0.401 1.00 0.59 O ATOM 260 CB ILE A 19 3.180 12.867 -0.757 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.458 12.837 -2.261 1.00 0.44 C ATOM 262 CG2 ILE A 19 4.063 11.870 -0.019 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.918 13.019 -2.611 1.00 0.53 C ATOM 0 H ILE A 19 1.827 11.128 -1.976 1.00 0.29 H new ATOM 0 HA ILE A 19 1.605 12.218 0.556 1.00 0.33 H new ATOM 0 HB ILE A 19 3.417 13.868 -0.396 1.00 0.37 H new ATOM 0 HG12 ILE A 19 3.111 11.887 -2.667 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.876 13.622 -2.745 1.00 0.44 H new ATOM 0 HG21 ILE A 19 5.110 12.082 -0.235 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.889 11.954 1.054 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.823 10.859 -0.347 1.00 0.37 H new ATOM 0 HD11 ILE A 19 5.039 12.987 -3.694 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.265 13.982 -2.236 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.504 12.220 -2.156 1.00 0.53 H new ATOM 275 N ASN A 20 0.359 14.162 -1.765 1.00 0.40 N ATOM 276 CA ASN A 20 -0.434 15.373 -1.961 1.00 0.46 C ATOM 277 C ASN A 20 -1.869 15.165 -1.478 1.00 0.40 C ATOM 278 O ASN A 20 -2.634 16.119 -1.355 1.00 0.49 O ATOM 279 CB ASN A 20 -0.434 15.814 -3.429 1.00 0.56 C ATOM 280 CG ASN A 20 -1.290 14.933 -4.317 1.00 0.95 C ATOM 281 OD1 ASN A 20 -2.492 15.150 -4.440 1.00 1.96 O ATOM 282 ND2 ASN A 20 -0.674 13.954 -4.961 1.00 0.83 N ATOM 0 H ASN A 20 0.456 13.576 -2.594 1.00 0.40 H new ATOM 0 HA ASN A 20 0.028 16.163 -1.369 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -0.793 16.841 -3.493 1.00 0.56 H new ATOM 0 HB3 ASN A 20 0.590 15.810 -3.803 1.00 0.56 H new ATOM 0 HD21 ASN A 20 -1.200 13.346 -5.588 1.00 0.83 H new ATOM 0 HD22 ASN A 20 0.327 13.808 -4.830 1.00 0.83 H new ATOM 289 N GLY A 21 -2.227 13.915 -1.212 1.00 0.31 N ATOM 290 CA GLY A 21 -3.545 13.617 -0.673 1.00 0.29 C ATOM 291 C GLY A 21 -4.495 13.005 -1.685 1.00 0.27 C ATOM 292 O GLY A 21 -5.678 12.830 -1.399 1.00 0.32 O ATOM 0 H GLY A 21 -1.630 13.101 -1.359 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.437 12.934 0.170 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -3.985 14.536 -0.285 1.00 0.29 H new ATOM 296 N GLN A 22 -3.989 12.673 -2.865 1.00 0.26 N ATOM 297 CA GLN A 22 -4.814 12.062 -3.902 1.00 0.25 C ATOM 298 C GLN A 22 -5.187 10.632 -3.535 1.00 0.19 C ATOM 299 O GLN A 22 -4.309 9.795 -3.334 1.00 0.18 O ATOM 300 CB GLN A 22 -4.082 12.069 -5.242 1.00 0.32 C ATOM 301 CG GLN A 22 -4.290 13.335 -6.054 1.00 0.48 C ATOM 302 CD GLN A 22 -3.443 13.356 -7.310 1.00 1.39 C ATOM 303 OE1 GLN A 22 -2.333 12.824 -7.334 1.00 2.21 O ATOM 304 NE2 GLN A 22 -3.964 13.958 -8.364 1.00 2.08 N ATOM 0 H GLN A 22 -3.014 12.815 -3.129 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.727 12.651 -3.987 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.015 11.937 -5.062 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.415 11.214 -5.830 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -5.342 13.421 -6.326 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -4.047 14.202 -5.440 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -4.887 14.387 -8.302 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -3.443 13.994 -9.240 1.00 2.08 H new ATOM 313 N GLU A 23 -6.487 10.362 -3.445 1.00 0.21 N ATOM 314 CA GLU A 23 -6.970 9.023 -3.135 1.00 0.16 C ATOM 315 C GLU A 23 -7.212 8.246 -4.423 1.00 0.19 C ATOM 316 O GLU A 23 -8.092 8.589 -5.215 1.00 0.28 O ATOM 317 CB GLU A 23 -8.258 9.076 -2.325 1.00 0.19 C ATOM 318 CG GLU A 23 -8.420 7.932 -1.346 1.00 0.58 C ATOM 319 CD GLU A 23 -9.688 8.057 -0.528 1.00 0.78 C ATOM 320 OE1 GLU A 23 -10.678 7.374 -0.853 1.00 1.00 O ATOM 321 OE2 GLU A 23 -9.696 8.830 0.454 1.00 0.97 O ATOM 0 H GLU A 23 -7.223 11.054 -3.583 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.208 8.520 -2.539 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -8.291 10.017 -1.776 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -9.106 9.077 -3.010 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -8.432 6.988 -1.891 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -7.559 7.903 -0.678 1.00 0.58 H new ATOM 328 N ARG A 24 -6.414 7.222 -4.632 1.00 0.21 N ATOM 329 CA ARG A 24 -6.519 6.381 -5.813 1.00 0.30 C ATOM 330 C ARG A 24 -6.903 4.964 -5.405 1.00 0.27 C ATOM 331 O ARG A 24 -6.404 4.454 -4.404 1.00 0.33 O ATOM 332 CB ARG A 24 -5.175 6.403 -6.556 1.00 0.43 C ATOM 333 CG ARG A 24 -4.559 5.036 -6.810 1.00 0.45 C ATOM 334 CD ARG A 24 -3.234 5.152 -7.547 1.00 0.51 C ATOM 335 NE ARG A 24 -2.208 5.839 -6.759 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.799 7.087 -6.989 1.00 0.75 C ATOM 337 NH1 ARG A 24 -2.351 7.806 -7.960 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.839 7.618 -6.246 1.00 1.22 N ATOM 0 H ARG A 24 -5.672 6.945 -3.989 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.295 6.757 -6.479 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.314 6.906 -7.513 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -4.469 7.002 -5.981 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.405 4.523 -5.861 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -5.249 4.427 -7.394 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -2.879 4.155 -7.808 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -3.389 5.690 -8.482 1.00 0.51 H new ATOM 0 HE ARG A 24 -1.779 5.331 -5.986 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -3.092 7.404 -8.534 1.00 1.55 H new ATOM 0 HH12 ARG A 24 -2.034 8.760 -8.131 1.00 1.55 H new ATOM 0 HH21 ARG A 24 -0.412 7.072 -5.498 1.00 1.22 H new ATOM 0 HH22 ARG A 24 -0.527 8.573 -6.423 1.00 1.22 H new ATOM 352 N VAL A 25 -7.806 4.333 -6.150 1.00 0.26 N ATOM 353 CA VAL A 25 -8.151 2.946 -5.871 1.00 0.25 C ATOM 354 C VAL A 25 -6.984 2.059 -6.250 1.00 0.23 C ATOM 355 O VAL A 25 -6.372 2.233 -7.306 1.00 0.32 O ATOM 356 CB VAL A 25 -9.423 2.469 -6.613 1.00 0.31 C ATOM 357 CG1 VAL A 25 -9.169 2.274 -8.105 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.957 1.187 -5.992 1.00 0.32 C ATOM 0 H VAL A 25 -8.303 4.751 -6.936 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.366 2.878 -4.805 1.00 0.25 H new ATOM 0 HB VAL A 25 -10.175 3.251 -6.507 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -10.086 1.939 -8.589 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.850 3.218 -8.546 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -8.390 1.525 -8.247 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.851 0.868 -6.528 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -9.198 0.408 -6.057 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -10.205 1.365 -4.946 1.00 0.32 H new ATOM 368 N LEU A 26 -6.658 1.130 -5.389 1.00 0.16 N ATOM 369 CA LEU A 26 -5.524 0.273 -5.643 1.00 0.15 C ATOM 370 C LEU A 26 -5.954 -1.059 -6.196 1.00 0.15 C ATOM 371 O LEU A 26 -7.054 -1.545 -5.928 1.00 0.28 O ATOM 372 CB LEU A 26 -4.656 0.094 -4.409 1.00 0.15 C ATOM 373 CG LEU A 26 -3.807 1.307 -4.056 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.597 0.868 -3.266 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.383 2.050 -5.317 1.00 0.32 C ATOM 0 H LEU A 26 -7.153 0.947 -4.516 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.916 0.771 -6.398 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.297 -0.145 -3.560 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -3.999 -0.762 -4.563 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.400 1.989 -3.446 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -1.991 1.739 -3.015 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -2.920 0.374 -2.350 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.005 0.174 -3.863 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.777 2.914 -5.044 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.800 1.384 -5.953 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -4.269 2.384 -5.857 1.00 0.32 H new ATOM 387 N LYS A 27 -5.076 -1.626 -6.990 1.00 0.30 N ATOM 388 CA LYS A 27 -5.382 -2.812 -7.757 1.00 0.27 C ATOM 389 C LYS A 27 -4.230 -3.782 -7.650 1.00 0.21 C ATOM 390 O LYS A 27 -3.192 -3.440 -7.094 1.00 0.26 O ATOM 391 CB LYS A 27 -5.604 -2.403 -9.207 1.00 0.42 C ATOM 392 CG LYS A 27 -6.399 -1.120 -9.331 1.00 0.61 C ATOM 393 CD LYS A 27 -6.630 -0.749 -10.774 1.00 0.83 C ATOM 394 CE LYS A 27 -7.358 0.577 -10.877 1.00 1.09 C ATOM 395 NZ LYS A 27 -6.533 1.711 -10.364 1.00 1.65 N ATOM 0 H LYS A 27 -4.127 -1.277 -7.123 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.281 -3.297 -7.377 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -4.639 -2.278 -9.698 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.127 -3.203 -9.731 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -7.358 -1.235 -8.826 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -5.868 -0.312 -8.827 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -5.675 -0.687 -11.296 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -7.212 -1.528 -11.266 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -7.624 0.764 -11.917 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -8.290 0.523 -10.314 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -6.938 2.611 -10.692 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -6.526 1.693 -9.324 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -5.559 1.620 -10.718 1.00 1.65 H new ATOM 409 N LEU A 28 -4.383 -4.984 -8.172 1.00 0.19 N ATOM 410 CA LEU A 28 -3.274 -5.914 -8.137 1.00 0.16 C ATOM 411 C LEU A 28 -2.233 -5.489 -9.144 1.00 0.18 C ATOM 412 O LEU A 28 -2.567 -5.033 -10.241 1.00 0.21 O ATOM 413 CB LEU A 28 -3.669 -7.346 -8.443 1.00 0.15 C ATOM 414 CG LEU A 28 -2.835 -8.366 -7.675 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.570 -8.816 -6.430 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.456 -9.550 -8.543 1.00 0.15 C ATOM 0 H LEU A 28 -5.236 -5.331 -8.612 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.889 -5.891 -7.117 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.722 -7.487 -8.200 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.562 -7.527 -9.512 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.907 -7.880 -7.374 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.963 -9.544 -5.892 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.759 -7.956 -5.788 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.518 -9.273 -6.713 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.863 -10.254 -7.959 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.360 -10.045 -8.898 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.873 -9.204 -9.396 1.00 0.15 H new ATOM 428 N GLY A 29 -0.976 -5.640 -8.781 1.00 0.19 N ATOM 429 CA GLY A 29 0.082 -5.260 -9.673 1.00 0.21 C ATOM 430 C GLY A 29 0.323 -3.765 -9.656 1.00 0.19 C ATOM 431 O GLY A 29 1.189 -3.258 -10.373 1.00 0.24 O ATOM 0 H GLY A 29 -0.672 -6.019 -7.884 1.00 0.19 H new ATOM 0 HA2 GLY A 29 0.998 -5.779 -9.392 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.166 -5.577 -10.686 1.00 0.21 H new ATOM 435 N ASP A 30 -0.444 -3.060 -8.829 1.00 0.19 N ATOM 436 CA ASP A 30 -0.334 -1.613 -8.722 1.00 0.16 C ATOM 437 C ASP A 30 0.865 -1.216 -7.873 1.00 0.13 C ATOM 438 O ASP A 30 1.225 -1.894 -6.907 1.00 0.16 O ATOM 439 CB ASP A 30 -1.638 -1.002 -8.183 1.00 0.21 C ATOM 440 CG ASP A 30 -1.448 0.102 -7.190 1.00 1.17 C ATOM 441 OD1 ASP A 30 -1.604 -0.176 -5.997 1.00 1.92 O ATOM 442 OD2 ASP A 30 -1.215 1.256 -7.616 1.00 1.48 O ATOM 0 H ASP A 30 -1.151 -3.473 -8.221 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.171 -1.210 -9.722 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.219 -0.621 -9.023 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -2.229 -1.792 -7.719 1.00 0.21 H new ATOM 447 N PRO A 31 1.522 -0.137 -8.283 1.00 0.12 N ATOM 448 CA PRO A 31 2.706 0.391 -7.619 1.00 0.12 C ATOM 449 C PRO A 31 2.399 1.204 -6.367 1.00 0.13 C ATOM 450 O PRO A 31 1.531 2.076 -6.358 1.00 0.22 O ATOM 451 CB PRO A 31 3.320 1.293 -8.683 1.00 0.19 C ATOM 452 CG PRO A 31 2.165 1.746 -9.511 1.00 0.19 C ATOM 453 CD PRO A 31 1.153 0.646 -9.468 1.00 0.18 C ATOM 0 HA PRO A 31 3.351 -0.414 -7.268 1.00 0.12 H new ATOM 0 HB2 PRO A 31 3.840 2.139 -8.233 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.051 0.753 -9.285 1.00 0.19 H new ATOM 0 HG2 PRO A 31 1.747 2.673 -9.119 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.477 1.946 -10.536 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.140 1.040 -9.385 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.186 0.039 -10.373 1.00 0.18 H new ATOM 461 N ILE A 32 3.146 0.917 -5.319 1.00 0.10 N ATOM 462 CA ILE A 32 3.096 1.687 -4.095 1.00 0.11 C ATOM 463 C ILE A 32 4.266 2.650 -4.067 1.00 0.11 C ATOM 464 O ILE A 32 5.384 2.282 -4.412 1.00 0.12 O ATOM 465 CB ILE A 32 3.161 0.776 -2.858 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.875 -0.034 -2.732 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.412 1.580 -1.593 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.656 0.805 -2.419 1.00 0.13 C ATOM 0 H ILE A 32 3.807 0.140 -5.294 1.00 0.10 H new ATOM 0 HA ILE A 32 2.152 2.231 -4.069 1.00 0.11 H new ATOM 0 HB ILE A 32 3.998 0.090 -2.986 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.704 -0.574 -3.663 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.002 -0.781 -1.948 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.453 0.907 -0.736 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.359 2.112 -1.682 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.604 2.298 -1.452 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.220 0.161 -2.344 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.805 1.325 -1.473 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.503 1.535 -3.214 1.00 0.13 H new ATOM 480 N PHE A 33 4.006 3.868 -3.664 1.00 0.12 N ATOM 481 CA PHE A 33 5.031 4.893 -3.618 1.00 0.13 C ATOM 482 C PHE A 33 5.251 5.343 -2.181 1.00 0.12 C ATOM 483 O PHE A 33 4.364 5.216 -1.333 1.00 0.14 O ATOM 484 CB PHE A 33 4.639 6.077 -4.508 1.00 0.15 C ATOM 485 CG PHE A 33 4.546 5.730 -5.972 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.550 6.105 -6.845 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.459 5.030 -6.473 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.477 5.792 -8.188 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.382 4.711 -7.815 1.00 0.29 C ATOM 490 CZ PHE A 33 4.391 5.093 -8.673 1.00 0.25 C ATOM 0 H PHE A 33 3.084 4.181 -3.359 1.00 0.12 H new ATOM 0 HA PHE A 33 5.966 4.480 -3.997 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.678 6.468 -4.175 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.370 6.875 -4.379 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.404 6.651 -6.471 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.664 4.731 -5.807 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.269 6.094 -8.858 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.531 4.162 -8.192 1.00 0.29 H new ATOM 0 HZ PHE A 33 4.331 4.846 -9.723 1.00 0.25 H new ATOM 500 N PHE A 34 6.444 5.848 -1.907 1.00 0.11 N ATOM 501 CA PHE A 34 6.821 6.227 -0.550 1.00 0.11 C ATOM 502 C PHE A 34 6.075 7.482 -0.118 1.00 0.11 C ATOM 503 O PHE A 34 6.261 8.555 -0.694 1.00 0.18 O ATOM 504 CB PHE A 34 8.332 6.470 -0.472 1.00 0.11 C ATOM 505 CG PHE A 34 8.946 6.075 0.843 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.750 6.857 1.972 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.712 4.930 0.954 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.305 6.506 3.182 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.273 4.572 2.164 1.00 0.16 C ATOM 510 CZ PHE A 34 10.091 5.337 3.261 1.00 0.16 C ATOM 0 H PHE A 34 7.170 6.006 -2.606 1.00 0.11 H new ATOM 0 HA PHE A 34 6.553 5.412 0.122 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.821 5.914 -1.272 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.530 7.527 -0.651 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.153 7.754 1.901 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.874 4.309 0.085 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.141 7.116 4.058 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.864 3.670 2.233 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.547 5.055 4.199 1.00 0.16 H new ATOM 520 N GLY A 35 5.233 7.343 0.894 1.00 0.10 N ATOM 521 CA GLY A 35 4.522 8.487 1.418 1.00 0.12 C ATOM 522 C GLY A 35 3.031 8.437 1.159 1.00 0.10 C ATOM 523 O GLY A 35 2.325 9.411 1.425 1.00 0.17 O ATOM 0 H GLY A 35 5.030 6.459 1.361 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.695 8.552 2.492 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.931 9.395 0.973 1.00 0.12 H new ATOM 527 N GLU A 36 2.530 7.321 0.642 1.00 0.12 N ATOM 528 CA GLU A 36 1.102 7.222 0.372 1.00 0.11 C ATOM 529 C GLU A 36 0.380 6.566 1.537 1.00 0.11 C ATOM 530 O GLU A 36 0.928 5.713 2.229 1.00 0.16 O ATOM 531 CB GLU A 36 0.814 6.465 -0.925 1.00 0.14 C ATOM 532 CG GLU A 36 1.647 6.921 -2.094 1.00 0.17 C ATOM 533 CD GLU A 36 1.286 6.206 -3.374 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.559 4.997 -3.483 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.733 6.862 -4.280 1.00 0.52 O ATOM 0 H GLU A 36 3.075 6.492 0.407 1.00 0.12 H new ATOM 0 HA GLU A 36 0.727 8.238 0.249 1.00 0.11 H new ATOM 0 HB2 GLU A 36 0.988 5.402 -0.760 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.241 6.581 -1.175 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.517 7.994 -2.232 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.701 6.753 -1.873 1.00 0.17 H new ATOM 542 N THR A 37 -0.848 6.986 1.739 1.00 0.11 N ATOM 543 CA THR A 37 -1.660 6.535 2.851 1.00 0.12 C ATOM 544 C THR A 37 -2.705 5.530 2.381 1.00 0.11 C ATOM 545 O THR A 37 -3.664 5.896 1.717 1.00 0.12 O ATOM 546 CB THR A 37 -2.374 7.736 3.489 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.443 8.808 3.683 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.990 7.354 4.815 1.00 0.14 C ATOM 0 H THR A 37 -1.318 7.657 1.131 1.00 0.11 H new ATOM 0 HA THR A 37 -1.008 6.056 3.581 1.00 0.12 H new ATOM 0 HB THR A 37 -3.169 8.058 2.817 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.904 9.572 4.088 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.490 8.221 5.247 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.716 6.555 4.662 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.209 7.010 5.493 1.00 0.14 H new ATOM 556 N VAL A 38 -2.530 4.271 2.726 1.00 0.12 N ATOM 557 CA VAL A 38 -3.425 3.240 2.227 1.00 0.12 C ATOM 558 C VAL A 38 -4.685 3.154 3.079 1.00 0.13 C ATOM 559 O VAL A 38 -4.625 2.945 4.291 1.00 0.16 O ATOM 560 CB VAL A 38 -2.753 1.856 2.163 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.553 0.933 1.256 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.315 1.974 1.682 1.00 0.16 C ATOM 0 H VAL A 38 -1.788 3.937 3.341 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.691 3.530 1.211 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.734 1.430 3.166 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.072 -0.044 1.216 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.564 0.824 1.649 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.597 1.357 0.253 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.861 0.984 1.645 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.300 2.418 0.686 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.752 2.606 2.369 1.00 0.16 H new ATOM 572 N LEU A 39 -5.812 3.340 2.420 1.00 0.15 N ATOM 573 CA LEU A 39 -7.121 3.297 3.046 1.00 0.15 C ATOM 574 C LEU A 39 -7.840 2.026 2.639 1.00 0.17 C ATOM 575 O LEU A 39 -8.313 1.912 1.510 1.00 0.27 O ATOM 576 CB LEU A 39 -7.946 4.505 2.596 1.00 0.16 C ATOM 577 CG LEU A 39 -7.315 5.869 2.861 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.816 6.474 1.561 1.00 0.20 C ATOM 579 CD2 LEU A 39 -8.311 6.791 3.540 1.00 0.27 C ATOM 0 H LEU A 39 -5.845 3.528 1.418 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.999 3.318 4.129 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.137 4.414 1.527 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.914 4.469 3.097 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.464 5.740 3.530 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.368 7.447 1.761 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.070 5.815 1.116 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.652 6.594 0.871 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.845 7.759 3.722 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -9.182 6.922 2.898 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.623 6.354 4.489 1.00 0.27 H new ATOM 591 N THR A 40 -7.914 1.068 3.537 1.00 0.14 N ATOM 592 CA THR A 40 -8.633 -0.152 3.251 1.00 0.16 C ATOM 593 C THR A 40 -10.011 -0.095 3.890 1.00 0.18 C ATOM 594 O THR A 40 -10.238 0.662 4.837 1.00 0.22 O ATOM 595 CB THR A 40 -7.876 -1.400 3.741 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.760 -1.389 5.163 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.491 -1.468 3.120 1.00 0.22 C ATOM 0 H THR A 40 -7.489 1.110 4.463 1.00 0.14 H new ATOM 0 HA THR A 40 -8.729 -0.235 2.168 1.00 0.16 H new ATOM 0 HB THR A 40 -8.445 -2.278 3.435 1.00 0.20 H new ATOM 0 HG1 THR A 40 -7.005 -1.952 5.434 1.00 0.23 H new ATOM 0 HG21 THR A 40 -5.974 -2.357 3.480 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.581 -1.515 2.035 1.00 0.22 H new ATOM 0 HG23 THR A 40 -5.923 -0.580 3.399 1.00 0.22 H new ATOM 605 N GLY A 41 -10.931 -0.862 3.353 1.00 0.22 N ATOM 606 CA GLY A 41 -12.270 -0.890 3.885 1.00 0.27 C ATOM 607 C GLY A 41 -12.925 -2.234 3.694 1.00 0.43 C ATOM 608 O GLY A 41 -13.049 -2.713 2.567 1.00 0.90 O ATOM 0 H GLY A 41 -10.776 -1.472 2.551 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.243 -0.647 4.947 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -12.870 -0.122 3.398 1.00 0.27 H new ATOM 637 N SER A 45 -7.474 -6.738 2.416 1.00 0.22 N ATOM 638 CA SER A 45 -6.246 -7.450 2.726 1.00 0.25 C ATOM 639 C SER A 45 -5.292 -7.335 1.558 1.00 0.27 C ATOM 640 O SER A 45 -5.512 -7.917 0.499 1.00 0.49 O ATOM 641 CB SER A 45 -6.536 -8.916 2.995 1.00 0.30 C ATOM 642 OG SER A 45 -7.723 -9.066 3.754 1.00 0.85 O ATOM 0 HA SER A 45 -5.799 -7.010 3.617 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.634 -9.451 2.050 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.699 -9.364 3.530 1.00 0.30 H new ATOM 0 HG SER A 45 -8.268 -8.255 3.673 1.00 0.85 H new ATOM 648 N VAL A 46 -4.237 -6.588 1.753 1.00 0.15 N ATOM 649 CA VAL A 46 -3.374 -6.212 0.653 1.00 0.13 C ATOM 650 C VAL A 46 -1.928 -6.569 0.943 1.00 0.14 C ATOM 651 O VAL A 46 -1.417 -6.291 2.023 1.00 0.25 O ATOM 652 CB VAL A 46 -3.484 -4.705 0.378 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.954 -4.357 -1.003 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.922 -4.238 0.556 1.00 0.21 C ATOM 0 H VAL A 46 -3.951 -6.225 2.662 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.699 -6.767 -0.227 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.864 -4.178 1.103 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -3.045 -3.283 -1.168 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.906 -4.647 -1.074 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.530 -4.891 -1.759 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.984 -3.168 0.358 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.567 -4.774 -0.140 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.245 -4.437 1.578 1.00 0.21 H new ATOM 664 N THR A 47 -1.282 -7.195 -0.021 1.00 0.14 N ATOM 665 CA THR A 47 0.109 -7.566 0.100 1.00 0.14 C ATOM 666 C THR A 47 0.966 -6.701 -0.809 1.00 0.12 C ATOM 667 O THR A 47 0.928 -6.830 -2.035 1.00 0.12 O ATOM 668 CB THR A 47 0.328 -9.044 -0.254 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.432 -9.874 0.635 1.00 0.19 O ATOM 670 CG2 THR A 47 1.800 -9.413 -0.170 1.00 0.17 C ATOM 0 H THR A 47 -1.709 -7.459 -0.909 1.00 0.14 H new ATOM 0 HA THR A 47 0.401 -7.411 1.139 1.00 0.14 H new ATOM 0 HB THR A 47 -0.007 -9.204 -1.279 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.291 -10.816 0.404 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.927 -10.465 -0.426 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.369 -8.799 -0.868 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.161 -9.240 0.844 1.00 0.17 H new ATOM 678 N ILE A 48 1.714 -5.812 -0.194 1.00 0.10 N ATOM 679 CA ILE A 48 2.613 -4.940 -0.910 1.00 0.10 C ATOM 680 C ILE A 48 4.020 -5.503 -0.872 1.00 0.10 C ATOM 681 O ILE A 48 4.710 -5.425 0.144 1.00 0.13 O ATOM 682 CB ILE A 48 2.588 -3.527 -0.308 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.204 -2.923 -0.514 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.666 -2.644 -0.924 1.00 0.13 C ATOM 685 CD1 ILE A 48 0.931 -1.719 0.352 1.00 0.15 C ATOM 0 H ILE A 48 1.715 -5.675 0.817 1.00 0.10 H new ATOM 0 HA ILE A 48 2.285 -4.876 -1.948 1.00 0.10 H new ATOM 0 HB ILE A 48 2.799 -3.591 0.759 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.094 -2.639 -1.561 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.451 -3.684 -0.309 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.622 -1.651 -0.477 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.646 -3.083 -0.738 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.502 -2.566 -1.999 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.073 -1.345 0.149 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.008 -2.001 1.402 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.660 -0.939 0.132 1.00 0.15 H new ATOM 697 N ALA A 49 4.425 -6.098 -1.973 1.00 0.09 N ATOM 698 CA ALA A 49 5.758 -6.644 -2.089 1.00 0.10 C ATOM 699 C ALA A 49 6.733 -5.527 -2.421 1.00 0.09 C ATOM 700 O ALA A 49 6.826 -5.091 -3.570 1.00 0.11 O ATOM 701 CB ALA A 49 5.803 -7.732 -3.153 1.00 0.14 C ATOM 0 H ALA A 49 3.846 -6.216 -2.804 1.00 0.09 H new ATOM 0 HA ALA A 49 6.043 -7.096 -1.139 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.815 -8.130 -3.224 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.116 -8.534 -2.882 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.510 -7.312 -4.115 1.00 0.14 H new ATOM 707 N PHE A 50 7.430 -5.048 -1.404 1.00 0.09 N ATOM 708 CA PHE A 50 8.380 -3.963 -1.568 1.00 0.10 C ATOM 709 C PHE A 50 9.500 -4.353 -2.513 1.00 0.12 C ATOM 710 O PHE A 50 9.945 -5.501 -2.545 1.00 0.16 O ATOM 711 CB PHE A 50 8.942 -3.533 -0.219 1.00 0.11 C ATOM 712 CG PHE A 50 7.922 -2.858 0.646 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.585 -3.393 1.879 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.305 -1.688 0.236 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.657 -2.774 2.686 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.374 -1.068 1.038 1.00 0.28 C ATOM 717 CZ PHE A 50 6.019 -1.606 2.224 1.00 0.28 C ATOM 0 H PHE A 50 7.354 -5.398 -0.449 1.00 0.09 H new ATOM 0 HA PHE A 50 7.850 -3.118 -2.007 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.332 -4.407 0.302 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.781 -2.856 -0.379 1.00 0.11 H new ATOM 0 HD1 PHE A 50 8.056 -4.306 2.211 1.00 0.27 H new ATOM 0 HD2 PHE A 50 7.557 -1.258 -0.722 1.00 0.22 H new ATOM 0 HE1 PHE A 50 6.421 -3.178 3.659 1.00 0.32 H new ATOM 0 HE2 PHE A 50 5.923 -0.141 0.715 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.246 -1.141 2.818 1.00 0.28 H new ATOM 727 N VAL A 51 9.949 -3.371 -3.271 1.00 0.11 N ATOM 728 CA VAL A 51 10.874 -3.589 -4.362 1.00 0.14 C ATOM 729 C VAL A 51 12.278 -3.924 -3.849 1.00 0.16 C ATOM 730 O VAL A 51 13.133 -4.380 -4.606 1.00 0.25 O ATOM 731 CB VAL A 51 10.903 -2.347 -5.283 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.679 -1.202 -4.658 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.449 -2.698 -6.651 1.00 0.19 C ATOM 0 H VAL A 51 9.680 -2.395 -3.145 1.00 0.11 H new ATOM 0 HA VAL A 51 10.528 -4.447 -4.938 1.00 0.14 H new ATOM 0 HB VAL A 51 9.874 -2.009 -5.408 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.676 -0.348 -5.335 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.212 -0.918 -3.715 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.706 -1.516 -4.474 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.458 -1.807 -7.279 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.464 -3.082 -6.550 1.00 0.19 H new ATOM 0 HG23 VAL A 51 10.818 -3.459 -7.110 1.00 0.19 H new ATOM 743 N ASP A 52 12.505 -3.708 -2.556 1.00 0.17 N ATOM 744 CA ASP A 52 13.782 -4.052 -1.927 1.00 0.21 C ATOM 745 C ASP A 52 13.895 -5.559 -1.737 1.00 0.24 C ATOM 746 O ASP A 52 14.985 -6.097 -1.529 1.00 0.33 O ATOM 747 CB ASP A 52 13.923 -3.361 -0.566 1.00 0.28 C ATOM 748 CG ASP A 52 15.325 -3.483 0.003 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.498 -4.175 1.028 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.262 -2.894 -0.570 1.00 0.72 O ATOM 0 H ASP A 52 11.822 -3.296 -1.921 1.00 0.17 H new ATOM 0 HA ASP A 52 14.580 -3.709 -2.586 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.666 -2.307 -0.669 1.00 0.28 H new ATOM 0 HB3 ASP A 52 13.210 -3.796 0.135 1.00 0.28 H new ATOM 755 N GLY A 53 12.761 -6.238 -1.812 1.00 0.21 N ATOM 756 CA GLY A 53 12.736 -7.668 -1.600 1.00 0.26 C ATOM 757 C GLY A 53 11.911 -8.044 -0.392 1.00 0.24 C ATOM 758 O GLY A 53 11.674 -9.224 -0.134 1.00 0.27 O ATOM 0 H GLY A 53 11.853 -5.821 -2.017 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.330 -8.159 -2.484 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.755 -8.034 -1.472 1.00 0.26 H new ATOM 762 N THR A 54 11.478 -7.038 0.355 1.00 0.22 N ATOM 763 CA THR A 54 10.616 -7.249 1.502 1.00 0.22 C ATOM 764 C THR A 54 9.149 -7.231 1.076 1.00 0.19 C ATOM 765 O THR A 54 8.844 -7.023 -0.098 1.00 0.25 O ATOM 766 CB THR A 54 10.863 -6.177 2.582 1.00 0.26 C ATOM 767 OG1 THR A 54 10.940 -4.880 1.979 1.00 0.29 O ATOM 768 CG2 THR A 54 12.148 -6.462 3.346 1.00 0.36 C ATOM 0 H THR A 54 11.714 -6.061 0.182 1.00 0.22 H new ATOM 0 HA THR A 54 10.852 -8.226 1.925 1.00 0.22 H new ATOM 0 HB THR A 54 10.028 -6.203 3.283 1.00 0.26 H new ATOM 0 HG1 THR A 54 11.095 -4.205 2.673 1.00 0.29 H new ATOM 0 HG21 THR A 54 12.300 -5.692 4.102 1.00 0.36 H new ATOM 0 HG22 THR A 54 12.075 -7.436 3.830 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.990 -6.462 2.654 1.00 0.36 H new ATOM 776 N ASP A 55 8.246 -7.463 2.015 1.00 0.21 N ATOM 777 CA ASP A 55 6.819 -7.472 1.718 1.00 0.19 C ATOM 778 C ASP A 55 6.023 -7.064 2.947 1.00 0.25 C ATOM 779 O ASP A 55 6.513 -7.174 4.072 1.00 0.44 O ATOM 780 CB ASP A 55 6.368 -8.857 1.234 1.00 0.24 C ATOM 781 CG ASP A 55 6.431 -9.914 2.320 1.00 0.80 C ATOM 782 OD1 ASP A 55 5.364 -10.341 2.809 1.00 1.51 O ATOM 783 OD2 ASP A 55 7.546 -10.320 2.698 1.00 0.80 O ATOM 0 H ASP A 55 8.474 -7.648 2.992 1.00 0.21 H new ATOM 0 HA ASP A 55 6.634 -6.753 0.920 1.00 0.19 H new ATOM 0 HB2 ASP A 55 5.347 -8.790 0.859 1.00 0.24 H new ATOM 0 HB3 ASP A 55 6.995 -9.165 0.398 1.00 0.24 H new ATOM 788 N VAL A 56 4.808 -6.585 2.728 1.00 0.16 N ATOM 789 CA VAL A 56 3.962 -6.113 3.810 1.00 0.21 C ATOM 790 C VAL A 56 2.505 -6.463 3.537 1.00 0.22 C ATOM 791 O VAL A 56 2.091 -6.565 2.382 1.00 0.30 O ATOM 792 CB VAL A 56 4.133 -4.584 4.003 1.00 0.27 C ATOM 793 CG1 VAL A 56 2.844 -3.804 3.762 1.00 1.39 C ATOM 794 CG2 VAL A 56 4.708 -4.283 5.377 1.00 1.29 C ATOM 0 H VAL A 56 4.385 -6.513 1.803 1.00 0.16 H new ATOM 0 HA VAL A 56 4.266 -6.610 4.731 1.00 0.21 H new ATOM 0 HB VAL A 56 4.838 -4.246 3.243 1.00 0.27 H new ATOM 0 HG11 VAL A 56 3.029 -2.740 3.913 1.00 1.39 H new ATOM 0 HG12 VAL A 56 2.503 -3.972 2.741 1.00 1.39 H new ATOM 0 HG13 VAL A 56 2.078 -4.142 4.461 1.00 1.39 H new ATOM 0 HG21 VAL A 56 4.822 -3.205 5.496 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.034 -4.664 6.145 1.00 1.29 H new ATOM 0 HG23 VAL A 56 5.681 -4.764 5.477 1.00 1.29 H new ATOM 804 N VAL A 57 1.739 -6.655 4.596 1.00 0.17 N ATOM 805 CA VAL A 57 0.331 -6.982 4.460 1.00 0.20 C ATOM 806 C VAL A 57 -0.528 -6.014 5.271 1.00 0.21 C ATOM 807 O VAL A 57 -0.224 -5.699 6.427 1.00 0.30 O ATOM 808 CB VAL A 57 0.036 -8.449 4.867 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.227 -8.670 6.362 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.365 -8.860 4.433 1.00 0.78 C ATOM 0 H VAL A 57 2.068 -6.590 5.559 1.00 0.17 H new ATOM 0 HA VAL A 57 0.073 -6.879 3.406 1.00 0.20 H new ATOM 0 HB VAL A 57 0.756 -9.082 4.349 1.00 0.28 H new ATOM 0 HG11 VAL A 57 0.011 -9.710 6.607 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.257 -8.440 6.635 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.450 -8.019 6.915 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.549 -9.893 4.729 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.099 -8.209 4.909 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.451 -8.772 3.350 1.00 0.78 H new ATOM 820 N ILE A 58 -1.578 -5.514 4.643 1.00 0.18 N ATOM 821 CA ILE A 58 -2.459 -4.541 5.267 1.00 0.22 C ATOM 822 C ILE A 58 -3.743 -5.217 5.734 1.00 0.29 C ATOM 823 O ILE A 58 -4.195 -6.191 5.128 1.00 0.32 O ATOM 824 CB ILE A 58 -2.813 -3.411 4.280 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.548 -2.915 3.579 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.500 -2.261 5.007 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.795 -1.776 2.624 1.00 0.25 C ATOM 0 H ILE A 58 -1.843 -5.769 3.692 1.00 0.18 H new ATOM 0 HA ILE A 58 -1.936 -4.115 6.123 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.502 -3.804 3.532 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.826 -2.597 4.332 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -1.096 -3.744 3.034 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.742 -1.473 4.294 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.416 -2.622 5.474 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.833 -1.865 5.773 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.853 -1.476 2.164 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.492 -2.095 1.849 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.218 -0.931 3.167 1.00 0.25 H new ATOM 839 N GLY A 59 -4.305 -4.715 6.826 1.00 0.35 N ATOM 840 CA GLY A 59 -5.580 -5.211 7.296 1.00 0.43 C ATOM 841 C GLY A 59 -6.730 -4.423 6.708 1.00 0.50 C ATOM 842 O GLY A 59 -6.511 -3.485 5.950 1.00 1.02 O ATOM 0 H GLY A 59 -3.898 -3.972 7.394 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.684 -6.263 7.029 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.616 -5.153 8.384 1.00 0.43 H new ATOM 846 N GLY A 60 -7.945 -4.767 7.092 1.00 0.35 N ATOM 847 CA GLY A 60 -9.114 -4.188 6.472 1.00 0.36 C ATOM 848 C GLY A 60 -9.720 -3.111 7.328 1.00 0.33 C ATOM 849 O GLY A 60 -9.648 -3.184 8.558 1.00 0.40 O ATOM 0 H GLY A 60 -8.144 -5.443 7.829 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.843 -3.772 5.501 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.854 -4.968 6.290 1.00 0.36 H new ATOM 853 N ASP A 61 -10.322 -2.116 6.680 1.00 0.28 N ATOM 854 CA ASP A 61 -10.824 -0.927 7.368 1.00 0.31 C ATOM 855 C ASP A 61 -9.684 -0.228 8.115 1.00 0.29 C ATOM 856 O ASP A 61 -9.893 0.497 9.085 1.00 0.43 O ATOM 857 CB ASP A 61 -11.972 -1.296 8.313 1.00 0.41 C ATOM 858 CG ASP A 61 -12.677 -0.085 8.892 1.00 0.87 C ATOM 859 OD1 ASP A 61 -12.859 -0.032 10.126 1.00 0.96 O ATOM 860 OD2 ASP A 61 -13.026 0.834 8.119 1.00 1.26 O ATOM 0 H ASP A 61 -10.475 -2.110 5.672 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.218 -0.230 6.628 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.696 -1.908 7.774 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.582 -1.906 9.128 1.00 0.41 H new ATOM 865 N SER A 62 -8.466 -0.455 7.638 1.00 0.22 N ATOM 866 CA SER A 62 -7.283 0.128 8.246 1.00 0.26 C ATOM 867 C SER A 62 -6.739 1.258 7.377 1.00 0.22 C ATOM 868 O SER A 62 -7.051 1.348 6.188 1.00 0.23 O ATOM 869 CB SER A 62 -6.210 -0.942 8.436 1.00 0.32 C ATOM 870 OG SER A 62 -5.172 -0.497 9.298 1.00 1.19 O ATOM 0 H SER A 62 -8.274 -1.043 6.827 1.00 0.22 H new ATOM 0 HA SER A 62 -7.558 0.535 9.219 1.00 0.26 H new ATOM 0 HB2 SER A 62 -6.664 -1.843 8.848 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.789 -1.211 7.467 1.00 0.32 H new ATOM 0 HG SER A 62 -4.504 -1.207 9.399 1.00 1.19 H new ATOM 876 N ILE A 63 -5.925 2.109 7.980 1.00 0.20 N ATOM 877 CA ILE A 63 -5.310 3.227 7.279 1.00 0.19 C ATOM 878 C ILE A 63 -3.862 3.388 7.740 1.00 0.24 C ATOM 879 O ILE A 63 -3.600 3.625 8.921 1.00 0.38 O ATOM 880 CB ILE A 63 -6.087 4.547 7.509 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.495 4.440 6.912 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.340 5.728 6.905 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.362 5.656 7.153 1.00 0.25 C ATOM 0 H ILE A 63 -5.672 2.046 8.966 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.337 3.010 6.211 1.00 0.19 H new ATOM 0 HB ILE A 63 -6.172 4.715 8.583 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.411 4.274 5.838 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.991 3.565 7.332 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -5.905 6.644 7.079 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.358 5.814 7.370 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.221 5.573 5.833 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.341 5.501 6.699 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.480 5.812 8.225 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -7.891 6.533 6.708 1.00 0.25 H new ATOM 895 N VAL A 64 -2.927 3.244 6.813 1.00 0.15 N ATOM 896 CA VAL A 64 -1.510 3.280 7.149 1.00 0.18 C ATOM 897 C VAL A 64 -0.717 4.037 6.082 1.00 0.15 C ATOM 898 O VAL A 64 -1.011 3.934 4.892 1.00 0.13 O ATOM 899 CB VAL A 64 -0.956 1.843 7.314 1.00 0.23 C ATOM 900 CG1 VAL A 64 -1.062 1.054 6.015 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.478 1.862 7.821 1.00 1.00 C ATOM 0 H VAL A 64 -3.123 3.101 5.822 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.399 3.808 8.096 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.571 1.339 8.060 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.665 0.050 6.166 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -2.107 0.989 5.713 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.490 1.558 5.236 1.00 0.98 H new ATOM 0 HG21 VAL A 64 0.840 0.839 7.927 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.108 2.398 7.111 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.515 2.362 8.789 1.00 1.00 H new ATOM 911 N GLU A 65 0.271 4.815 6.509 1.00 0.18 N ATOM 912 CA GLU A 65 1.087 5.583 5.582 1.00 0.16 C ATOM 913 C GLU A 65 2.392 4.848 5.290 1.00 0.13 C ATOM 914 O GLU A 65 3.119 4.458 6.208 1.00 0.15 O ATOM 915 CB GLU A 65 1.372 6.978 6.142 1.00 0.22 C ATOM 916 CG GLU A 65 2.122 7.878 5.172 1.00 0.33 C ATOM 917 CD GLU A 65 2.373 9.265 5.727 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.386 9.456 6.430 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.565 10.175 5.455 1.00 0.45 O ATOM 0 H GLU A 65 0.525 4.929 7.490 1.00 0.18 H new ATOM 0 HA GLU A 65 0.535 5.696 4.649 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.428 7.453 6.411 1.00 0.22 H new ATOM 0 HB3 GLU A 65 1.953 6.881 7.059 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.076 7.415 4.919 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.552 7.960 4.246 1.00 0.33 H new ATOM 926 N MET A 66 2.669 4.656 4.005 1.00 0.12 N ATOM 927 CA MET A 66 3.866 3.947 3.562 1.00 0.14 C ATOM 928 C MET A 66 5.121 4.745 3.902 1.00 0.13 C ATOM 929 O MET A 66 5.590 5.557 3.103 1.00 0.17 O ATOM 930 CB MET A 66 3.813 3.682 2.050 1.00 0.19 C ATOM 931 CG MET A 66 2.507 3.061 1.574 1.00 0.30 C ATOM 932 SD MET A 66 1.889 1.769 2.673 1.00 0.88 S ATOM 933 CE MET A 66 3.021 0.436 2.318 1.00 0.31 C ATOM 0 H MET A 66 2.075 4.985 3.244 1.00 0.12 H new ATOM 0 HA MET A 66 3.902 2.992 4.085 1.00 0.14 H new ATOM 0 HB2 MET A 66 3.970 4.622 1.521 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.637 3.022 1.778 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.753 3.843 1.483 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.653 2.642 0.578 1.00 0.30 H new ATOM 0 HE1 MET A 66 3.033 -0.264 3.154 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.700 -0.083 1.415 1.00 0.31 H new ATOM 0 HE3 MET A 66 4.023 0.839 2.169 1.00 0.31 H new ATOM 943 N THR A 67 5.654 4.503 5.089 1.00 0.13 N ATOM 944 CA THR A 67 6.790 5.245 5.596 1.00 0.14 C ATOM 945 C THR A 67 8.017 4.348 5.764 1.00 0.15 C ATOM 946 O THR A 67 8.042 3.226 5.255 1.00 0.16 O ATOM 947 CB THR A 67 6.432 5.895 6.941 1.00 0.19 C ATOM 948 OG1 THR A 67 5.736 4.945 7.763 1.00 0.29 O ATOM 949 CG2 THR A 67 5.565 7.125 6.736 1.00 0.29 C ATOM 0 H THR A 67 5.309 3.785 5.726 1.00 0.13 H new ATOM 0 HA THR A 67 7.036 6.019 4.869 1.00 0.14 H new ATOM 0 HB THR A 67 7.355 6.203 7.433 1.00 0.19 H new ATOM 0 HG1 THR A 67 4.822 4.831 7.429 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.325 7.567 7.703 1.00 0.29 H new ATOM 0 HG22 THR A 67 6.103 7.852 6.128 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.643 6.840 6.229 1.00 0.29 H new ATOM 957 N ASP A 68 9.021 4.834 6.480 1.00 0.18 N ATOM 958 CA ASP A 68 10.270 4.092 6.662 1.00 0.23 C ATOM 959 C ASP A 68 10.049 2.874 7.552 1.00 0.25 C ATOM 960 O ASP A 68 10.631 1.815 7.326 1.00 0.34 O ATOM 961 CB ASP A 68 11.350 5.000 7.258 1.00 0.32 C ATOM 962 CG ASP A 68 12.707 4.326 7.349 1.00 1.10 C ATOM 963 OD1 ASP A 68 13.437 4.305 6.335 1.00 2.13 O ATOM 964 OD2 ASP A 68 13.061 3.826 8.438 1.00 0.96 O ATOM 0 H ASP A 68 8.999 5.741 6.947 1.00 0.18 H new ATOM 0 HA ASP A 68 10.607 3.746 5.685 1.00 0.23 H new ATOM 0 HB2 ASP A 68 11.437 5.900 6.649 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.041 5.318 8.254 1.00 0.32 H new ATOM 969 N GLU A 69 9.188 3.029 8.557 1.00 0.29 N ATOM 970 CA GLU A 69 8.816 1.920 9.432 1.00 0.39 C ATOM 971 C GLU A 69 8.135 0.827 8.628 1.00 0.35 C ATOM 972 O GLU A 69 8.263 -0.360 8.917 1.00 0.49 O ATOM 973 CB GLU A 69 7.878 2.405 10.536 1.00 0.49 C ATOM 974 CG GLU A 69 8.526 3.360 11.523 1.00 0.96 C ATOM 975 CD GLU A 69 7.534 3.923 12.517 1.00 1.71 C ATOM 976 OE1 GLU A 69 6.867 4.925 12.192 1.00 2.51 O ATOM 977 OE2 GLU A 69 7.417 3.366 13.629 1.00 1.93 O ATOM 0 H GLU A 69 8.735 3.914 8.785 1.00 0.29 H new ATOM 0 HA GLU A 69 9.722 1.520 9.887 1.00 0.39 H new ATOM 0 HB2 GLU A 69 7.020 2.898 10.079 1.00 0.49 H new ATOM 0 HB3 GLU A 69 7.496 1.541 11.080 1.00 0.49 H new ATOM 0 HG2 GLU A 69 9.319 2.840 12.060 1.00 0.96 H new ATOM 0 HG3 GLU A 69 8.994 4.179 10.978 1.00 0.96 H new ATOM 984 N ILE A 70 7.422 1.262 7.611 1.00 0.21 N ATOM 985 CA ILE A 70 6.717 0.377 6.706 1.00 0.18 C ATOM 986 C ILE A 70 7.684 -0.303 5.741 1.00 0.18 C ATOM 987 O ILE A 70 7.706 -1.527 5.619 1.00 0.24 O ATOM 988 CB ILE A 70 5.651 1.177 5.927 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.341 1.233 6.710 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.421 0.593 4.553 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.441 0.031 6.488 1.00 0.23 C ATOM 0 H ILE A 70 7.314 2.251 7.386 1.00 0.21 H new ATOM 0 HA ILE A 70 6.227 -0.402 7.290 1.00 0.18 H new ATOM 0 HB ILE A 70 6.025 2.193 5.801 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.568 1.314 7.773 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.800 2.137 6.430 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.665 1.179 4.030 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.353 0.616 3.987 1.00 0.25 H new ATOM 0 HG23 ILE A 70 5.079 -0.438 4.648 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.531 0.144 7.077 1.00 0.23 H new ATOM 0 HD12 ILE A 70 3.183 -0.040 5.431 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.962 -0.876 6.796 1.00 0.23 H new ATOM 1003 N TYR A 71 8.481 0.503 5.070 1.00 0.16 N ATOM 1004 CA TYR A 71 9.407 0.009 4.068 1.00 0.17 C ATOM 1005 C TYR A 71 10.820 -0.012 4.631 1.00 0.27 C ATOM 1006 O TYR A 71 11.610 0.908 4.408 1.00 0.31 O ATOM 1007 CB TYR A 71 9.327 0.875 2.804 1.00 0.15 C ATOM 1008 CG TYR A 71 10.115 0.348 1.623 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.655 -0.932 1.611 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.312 1.147 0.512 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.371 -1.388 0.526 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.025 0.694 -0.577 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.553 -0.570 -0.563 1.00 0.15 C ATOM 1014 OH TYR A 71 12.265 -1.019 -1.644 1.00 0.21 O ATOM 0 H TYR A 71 8.507 1.514 5.202 1.00 0.16 H new ATOM 0 HA TYR A 71 9.134 -1.011 3.797 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.281 0.971 2.512 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.684 1.877 3.043 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.511 -1.579 2.464 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.899 2.145 0.497 1.00 0.13 H new ATOM 0 HE1 TYR A 71 11.788 -2.384 0.531 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.167 1.332 -1.437 1.00 0.14 H new ATOM 0 HH TYR A 71 12.830 -0.296 -1.987 1.00 0.21 H new