USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 439 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 29 GLN : amide:sc= 0.127 X(o=0.26,f=0.19) USER MOD Set 1.2: A 30 SER OG : rot -73:sc= 0.134 USER MOD Set 2.1: A 25 SER OG : rot -71:sc= -0.426 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.59 K(o=-2,f=0.19) USER MOD Set 3.1: A 16 CYS SG : rot -170:sc= -2.36 USER MOD Set 3.2: A 19 CYS SG : rot 174:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 108:sc= 1.19 USER MOD Single : A 18 ASN : amide:sc= -0.307 K(o=-0.31,f=-4.6!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -27:sc= 0.837 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 35 GLN : amide:sc= -0.0556 X(o=-0.056,f=-0.32) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.0315 K(o=-0.031,f=-0.76) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.325 X(o=-0.33,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 89 N LEU A 7 4.429 7.448 -0.211 1.00 0.00 N ATOM 90 CA LEU A 7 3.780 6.336 -0.896 1.00 0.00 C ATOM 91 C LEU A 7 4.579 5.049 -0.724 1.00 0.00 C ATOM 92 O LEU A 7 4.068 4.054 -0.209 1.00 0.00 O ATOM 93 CB LEU A 7 3.614 6.656 -2.384 1.00 0.00 C ATOM 94 CG LEU A 7 3.166 5.481 -3.262 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.348 4.586 -3.598 1.00 0.00 C ATOM 96 CD2 LEU A 7 2.068 4.684 -2.572 1.00 0.00 C ATOM 0 HA LEU A 7 2.796 6.190 -0.451 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.887 7.462 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.563 7.032 -2.766 1.00 0.00 H new ATOM 0 HG LEU A 7 2.763 5.881 -4.192 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.012 3.758 -4.221 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.100 5.163 -4.136 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.781 4.195 -2.678 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.764 3.855 -3.211 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.442 4.294 -1.625 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.211 5.331 -2.385 1.00 0.00 H new ATOM 108 N VAL A 8 5.835 5.073 -1.157 1.00 0.00 N ATOM 109 CA VAL A 8 6.705 3.908 -1.044 1.00 0.00 C ATOM 110 C VAL A 8 6.981 3.574 0.417 1.00 0.00 C ATOM 111 O VAL A 8 7.166 2.410 0.775 1.00 0.00 O ATOM 112 CB VAL A 8 8.044 4.129 -1.771 1.00 0.00 C ATOM 113 CG1 VAL A 8 7.811 4.425 -3.245 1.00 0.00 C ATOM 114 CG2 VAL A 8 8.831 5.251 -1.112 1.00 0.00 C ATOM 0 H VAL A 8 6.273 5.886 -1.589 1.00 0.00 H new ATOM 0 HA VAL A 8 6.182 3.076 -1.515 1.00 0.00 H new ATOM 0 HB VAL A 8 8.631 3.213 -1.698 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.769 4.578 -3.741 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.293 3.585 -3.707 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.203 5.325 -3.344 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.774 5.392 -1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.252 6.173 -1.151 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.032 4.992 -0.072 1.00 0.00 H new ATOM 124 N SER A 9 7.006 4.602 1.260 1.00 0.00 N ATOM 125 CA SER A 9 7.256 4.418 2.685 1.00 0.00 C ATOM 126 C SER A 9 6.049 3.782 3.370 1.00 0.00 C ATOM 127 O SER A 9 6.183 3.133 4.407 1.00 0.00 O ATOM 128 CB SER A 9 7.588 5.758 3.343 1.00 0.00 C ATOM 129 OG SER A 9 7.244 5.756 4.717 1.00 0.00 O ATOM 0 H SER A 9 6.856 5.571 0.980 1.00 0.00 H new ATOM 0 HA SER A 9 8.108 3.748 2.797 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.652 5.966 3.233 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.052 6.559 2.833 1.00 0.00 H new ATOM 0 HG SER A 9 7.469 6.624 5.112 1.00 0.00 H new ATOM 135 N PHE A 10 4.872 3.973 2.782 1.00 0.00 N ATOM 136 CA PHE A 10 3.646 3.410 3.330 1.00 0.00 C ATOM 137 C PHE A 10 3.418 2.001 2.801 1.00 0.00 C ATOM 138 O PHE A 10 3.261 1.055 3.572 1.00 0.00 O ATOM 139 CB PHE A 10 2.452 4.301 2.981 1.00 0.00 C ATOM 140 CG PHE A 10 1.658 4.738 4.177 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.165 3.806 5.076 1.00 0.00 C ATOM 142 CD2 PHE A 10 1.402 6.081 4.401 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.434 4.205 6.178 1.00 0.00 C ATOM 144 CE2 PHE A 10 0.671 6.487 5.501 1.00 0.00 C ATOM 145 CZ PHE A 10 0.186 5.548 6.390 1.00 0.00 C ATOM 0 H PHE A 10 4.743 4.513 1.927 1.00 0.00 H new ATOM 0 HA PHE A 10 3.746 3.361 4.414 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.811 5.184 2.451 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.796 3.763 2.297 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.355 2.755 4.913 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.778 6.819 3.708 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.057 3.469 6.873 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.479 7.537 5.665 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.386 5.863 7.250 1.00 0.00 H new ATOM 155 N LEU A 11 3.413 1.865 1.478 1.00 0.00 N ATOM 156 CA LEU A 11 3.235 0.564 0.846 1.00 0.00 C ATOM 157 C LEU A 11 4.204 -0.448 1.436 1.00 0.00 C ATOM 158 O LEU A 11 3.804 -1.511 1.913 1.00 0.00 O ATOM 159 CB LEU A 11 3.463 0.672 -0.661 1.00 0.00 C ATOM 160 CG LEU A 11 2.876 -0.474 -1.487 1.00 0.00 C ATOM 161 CD1 LEU A 11 1.431 -0.178 -1.860 1.00 0.00 C ATOM 162 CD2 LEU A 11 3.712 -0.718 -2.734 1.00 0.00 C ATOM 0 H LEU A 11 3.530 2.639 0.825 1.00 0.00 H new ATOM 0 HA LEU A 11 2.214 0.230 1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.033 1.610 -1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.536 0.723 -0.848 1.00 0.00 H new ATOM 0 HG LEU A 11 2.895 -1.379 -0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.030 -1.004 -2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.839 -0.057 -0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.387 0.739 -2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.278 -1.537 -3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.727 0.185 -3.344 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.730 -0.977 -2.444 1.00 0.00 H new ATOM 174 N THR A 12 5.482 -0.097 1.408 1.00 0.00 N ATOM 175 CA THR A 12 6.523 -0.949 1.958 1.00 0.00 C ATOM 176 C THR A 12 6.265 -1.221 3.434 1.00 0.00 C ATOM 177 O THR A 12 6.263 -2.372 3.872 1.00 0.00 O ATOM 178 CB THR A 12 7.890 -0.287 1.782 1.00 0.00 C ATOM 179 OG1 THR A 12 8.084 0.113 0.437 1.00 0.00 O ATOM 180 CG2 THR A 12 9.046 -1.182 2.165 1.00 0.00 C ATOM 0 H THR A 12 5.823 0.777 1.008 1.00 0.00 H new ATOM 0 HA THR A 12 6.514 -1.898 1.421 1.00 0.00 H new ATOM 0 HB THR A 12 7.881 0.572 2.453 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.023 1.089 0.374 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.985 -0.648 2.015 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.954 -1.467 3.213 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.035 -2.077 1.543 1.00 0.00 H new ATOM 188 N GLY A 13 6.037 -0.150 4.192 1.00 0.00 N ATOM 189 CA GLY A 13 5.770 -0.286 5.612 1.00 0.00 C ATOM 190 C GLY A 13 4.623 -1.234 5.884 1.00 0.00 C ATOM 191 O GLY A 13 4.587 -1.904 6.915 1.00 0.00 O ATOM 0 H GLY A 13 6.033 0.810 3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.666 -0.647 6.117 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.539 0.693 6.033 1.00 0.00 H new ATOM 195 N LEU A 14 3.689 -1.292 4.945 1.00 0.00 N ATOM 196 CA LEU A 14 2.545 -2.181 5.050 1.00 0.00 C ATOM 197 C LEU A 14 2.990 -3.637 5.152 1.00 0.00 C ATOM 198 O LEU A 14 2.222 -4.505 5.566 1.00 0.00 O ATOM 199 CB LEU A 14 1.653 -2.000 3.823 1.00 0.00 C ATOM 200 CG LEU A 14 0.158 -1.887 4.110 1.00 0.00 C ATOM 201 CD1 LEU A 14 -0.096 -0.892 5.232 1.00 0.00 C ATOM 202 CD2 LEU A 14 -0.587 -1.479 2.850 1.00 0.00 C ATOM 0 H LEU A 14 3.704 -0.728 4.095 1.00 0.00 H new ATOM 0 HA LEU A 14 1.991 -1.931 5.955 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.972 -1.103 3.292 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.814 -2.843 3.151 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.212 -2.861 4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.167 -0.824 5.423 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.413 -1.225 6.136 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.283 0.088 4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.653 -1.401 3.066 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.216 -0.514 2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.428 -2.228 2.074 1.00 0.00 H new ATOM 214 N GLY A 15 4.236 -3.899 4.761 1.00 0.00 N ATOM 215 CA GLY A 15 4.756 -5.251 4.787 1.00 0.00 C ATOM 216 C GLY A 15 5.099 -5.759 3.399 1.00 0.00 C ATOM 217 O GLY A 15 5.245 -6.963 3.193 1.00 0.00 O ATOM 0 H GLY A 15 4.894 -3.195 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.647 -5.284 5.415 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.020 -5.913 5.243 1.00 0.00 H new ATOM 221 N CYS A 16 5.223 -4.839 2.443 1.00 0.00 N ATOM 222 CA CYS A 16 5.549 -5.206 1.071 1.00 0.00 C ATOM 223 C CYS A 16 6.867 -4.572 0.636 1.00 0.00 C ATOM 224 O CYS A 16 6.902 -3.778 -0.304 1.00 0.00 O ATOM 225 CB CYS A 16 4.429 -4.771 0.124 1.00 0.00 C ATOM 226 SG CYS A 16 3.097 -5.981 -0.051 1.00 0.00 S ATOM 0 H CYS A 16 5.103 -3.838 2.595 1.00 0.00 H new ATOM 0 HA CYS A 16 5.654 -6.290 1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.008 -3.833 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.856 -4.572 -0.859 1.00 0.00 H new ATOM 0 HG CYS A 16 2.310 -5.622 -1.021 1.00 0.00 H new ATOM 232 N PRO A 17 7.971 -4.911 1.321 1.00 0.00 N ATOM 233 CA PRO A 17 9.295 -4.372 0.996 1.00 0.00 C ATOM 234 C PRO A 17 9.815 -4.891 -0.339 1.00 0.00 C ATOM 235 O PRO A 17 10.704 -4.291 -0.945 1.00 0.00 O ATOM 236 CB PRO A 17 10.175 -4.862 2.146 1.00 0.00 C ATOM 237 CG PRO A 17 9.491 -6.084 2.655 1.00 0.00 C ATOM 238 CD PRO A 17 8.019 -5.851 2.455 1.00 0.00 C ATOM 0 HA PRO A 17 9.280 -3.287 0.893 1.00 0.00 H new ATOM 0 HB2 PRO A 17 11.185 -5.088 1.803 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.265 -4.105 2.925 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.822 -6.970 2.114 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.720 -6.249 3.708 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.493 -6.779 2.230 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.555 -5.429 3.346 1.00 0.00 H new ATOM 246 N ASN A 18 9.252 -6.003 -0.797 1.00 0.00 N ATOM 247 CA ASN A 18 9.647 -6.590 -2.069 1.00 0.00 C ATOM 248 C ASN A 18 8.422 -6.875 -2.932 1.00 0.00 C ATOM 249 O ASN A 18 8.456 -7.736 -3.811 1.00 0.00 O ATOM 250 CB ASN A 18 10.432 -7.882 -1.836 1.00 0.00 C ATOM 251 CG ASN A 18 9.669 -8.878 -0.986 1.00 0.00 C ATOM 252 OD1 ASN A 18 9.118 -8.528 0.057 1.00 0.00 O ATOM 253 ND2 ASN A 18 9.633 -10.129 -1.429 1.00 0.00 N ATOM 0 H ASN A 18 8.520 -6.516 -0.305 1.00 0.00 H new ATOM 0 HA ASN A 18 10.284 -5.877 -2.592 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.671 -8.337 -2.797 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.379 -7.646 -1.351 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.134 -10.844 -0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.104 -10.376 -2.300 1.00 0.00 H new ATOM 260 N CYS A 19 7.337 -6.148 -2.672 1.00 0.00 N ATOM 261 CA CYS A 19 6.101 -6.329 -3.420 1.00 0.00 C ATOM 262 C CYS A 19 5.763 -5.087 -4.236 1.00 0.00 C ATOM 263 O CYS A 19 5.061 -5.169 -5.243 1.00 0.00 O ATOM 264 CB CYS A 19 4.948 -6.657 -2.471 1.00 0.00 C ATOM 265 SG CYS A 19 4.397 -8.377 -2.544 1.00 0.00 S ATOM 0 H CYS A 19 7.292 -5.430 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 19 6.247 -7.162 -4.108 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.256 -6.428 -1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.105 -6.007 -2.703 1.00 0.00 H new ATOM 0 HG CYS A 19 3.517 -8.591 -1.611 1.00 0.00 H new ATOM 271 N ILE A 20 6.266 -3.937 -3.799 1.00 0.00 N ATOM 272 CA ILE A 20 6.010 -2.686 -4.500 1.00 0.00 C ATOM 273 C ILE A 20 6.337 -2.819 -5.981 1.00 0.00 C ATOM 274 O ILE A 20 5.556 -2.408 -6.832 1.00 0.00 O ATOM 275 CB ILE A 20 6.831 -1.525 -3.914 1.00 0.00 C ATOM 276 CG1 ILE A 20 6.519 -0.224 -4.661 1.00 0.00 C ATOM 277 CG2 ILE A 20 8.313 -1.847 -3.994 1.00 0.00 C ATOM 278 CD1 ILE A 20 6.887 1.025 -3.892 1.00 0.00 C ATOM 0 H ILE A 20 6.850 -3.846 -2.968 1.00 0.00 H new ATOM 0 HA ILE A 20 4.950 -2.467 -4.373 1.00 0.00 H new ATOM 0 HB ILE A 20 6.560 -1.391 -2.867 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.053 -0.225 -5.611 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.454 -0.196 -4.893 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.888 -1.020 -3.577 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.519 -2.755 -3.427 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.597 -1.998 -5.036 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.637 1.905 -4.485 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.334 1.051 -2.953 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.957 1.021 -3.682 1.00 0.00 H new ATOM 290 N GLU A 21 7.498 -3.389 -6.280 1.00 0.00 N ATOM 291 CA GLU A 21 7.918 -3.582 -7.662 1.00 0.00 C ATOM 292 C GLU A 21 6.826 -4.276 -8.463 1.00 0.00 C ATOM 293 O GLU A 21 6.517 -3.881 -9.587 1.00 0.00 O ATOM 294 CB GLU A 21 9.197 -4.412 -7.712 1.00 0.00 C ATOM 295 CG GLU A 21 10.347 -3.808 -6.923 1.00 0.00 C ATOM 296 CD GLU A 21 11.452 -3.278 -7.817 1.00 0.00 C ATOM 297 OE1 GLU A 21 12.321 -4.078 -8.221 1.00 0.00 O ATOM 298 OE2 GLU A 21 11.447 -2.065 -8.111 1.00 0.00 O ATOM 0 H GLU A 21 8.164 -3.725 -5.585 1.00 0.00 H new ATOM 0 HA GLU A 21 8.107 -2.603 -8.101 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.988 -5.410 -7.326 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.503 -4.530 -8.751 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.969 -2.998 -6.299 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.758 -4.562 -6.252 1.00 0.00 H new ATOM 305 N TYR A 22 6.250 -5.319 -7.880 1.00 0.00 N ATOM 306 CA TYR A 22 5.174 -6.053 -8.531 1.00 0.00 C ATOM 307 C TYR A 22 3.959 -5.152 -8.691 1.00 0.00 C ATOM 308 O TYR A 22 3.213 -5.255 -9.665 1.00 0.00 O ATOM 309 CB TYR A 22 4.810 -7.299 -7.721 1.00 0.00 C ATOM 310 CG TYR A 22 6.010 -8.057 -7.189 1.00 0.00 C ATOM 311 CD1 TYR A 22 7.255 -7.948 -7.800 1.00 0.00 C ATOM 312 CD2 TYR A 22 5.896 -8.884 -6.078 1.00 0.00 C ATOM 313 CE1 TYR A 22 8.350 -8.638 -7.317 1.00 0.00 C ATOM 314 CE2 TYR A 22 6.987 -9.578 -5.590 1.00 0.00 C ATOM 315 CZ TYR A 22 8.212 -9.452 -6.212 1.00 0.00 C ATOM 316 OH TYR A 22 9.300 -10.141 -5.730 1.00 0.00 O ATOM 0 H TYR A 22 6.509 -5.675 -6.960 1.00 0.00 H new ATOM 0 HA TYR A 22 5.511 -6.372 -9.517 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.178 -7.004 -6.883 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.218 -7.967 -8.347 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.367 -7.313 -8.667 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.939 -8.986 -5.588 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.310 -8.541 -7.802 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.881 -10.216 -4.725 1.00 0.00 H new ATOM 0 HH TYR A 22 9.034 -10.667 -4.947 1.00 0.00 H new ATOM 326 N PHE A 23 3.794 -4.242 -7.740 1.00 0.00 N ATOM 327 CA PHE A 23 2.697 -3.289 -7.772 1.00 0.00 C ATOM 328 C PHE A 23 3.009 -2.145 -8.733 1.00 0.00 C ATOM 329 O PHE A 23 2.104 -1.541 -9.308 1.00 0.00 O ATOM 330 CB PHE A 23 2.445 -2.737 -6.368 1.00 0.00 C ATOM 331 CG PHE A 23 1.313 -3.412 -5.648 1.00 0.00 C ATOM 332 CD1 PHE A 23 0.003 -3.226 -6.060 1.00 0.00 C ATOM 333 CD2 PHE A 23 1.558 -4.226 -4.553 1.00 0.00 C ATOM 334 CE1 PHE A 23 -1.040 -3.844 -5.396 1.00 0.00 C ATOM 335 CE2 PHE A 23 0.518 -4.847 -3.887 1.00 0.00 C ATOM 336 CZ PHE A 23 -0.782 -4.655 -4.309 1.00 0.00 C ATOM 0 H PHE A 23 4.411 -4.145 -6.933 1.00 0.00 H new ATOM 0 HA PHE A 23 1.801 -3.802 -8.122 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.355 -2.843 -5.777 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.234 -1.670 -6.439 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.205 -2.592 -6.909 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.573 -4.377 -4.216 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.057 -3.692 -5.728 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.722 -5.482 -3.037 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.596 -5.138 -3.790 1.00 0.00 H new ATOM 346 N THR A 24 4.298 -1.856 -8.910 1.00 0.00 N ATOM 347 CA THR A 24 4.726 -0.779 -9.796 1.00 0.00 C ATOM 348 C THR A 24 4.492 -1.144 -11.259 1.00 0.00 C ATOM 349 O THR A 24 4.353 -0.268 -12.112 1.00 0.00 O ATOM 350 CB THR A 24 6.206 -0.459 -9.573 1.00 0.00 C ATOM 351 OG1 THR A 24 7.020 -1.546 -9.974 1.00 0.00 O ATOM 352 CG2 THR A 24 6.541 -0.138 -8.132 1.00 0.00 C ATOM 0 H THR A 24 5.061 -2.353 -8.451 1.00 0.00 H new ATOM 0 HA THR A 24 4.129 0.102 -9.560 1.00 0.00 H new ATOM 0 HB THR A 24 6.404 0.426 -10.178 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.514 -2.381 -9.892 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.606 0.079 -8.046 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.966 0.730 -7.810 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.292 -0.992 -7.502 1.00 0.00 H new ATOM 360 N SER A 25 4.449 -2.441 -11.541 1.00 0.00 N ATOM 361 CA SER A 25 4.230 -2.919 -12.901 1.00 0.00 C ATOM 362 C SER A 25 3.011 -2.245 -13.526 1.00 0.00 C ATOM 363 O SER A 25 2.909 -2.134 -14.748 1.00 0.00 O ATOM 364 CB SER A 25 4.044 -4.438 -12.905 1.00 0.00 C ATOM 365 OG SER A 25 2.887 -4.812 -12.178 1.00 0.00 O ATOM 0 H SER A 25 4.563 -3.180 -10.847 1.00 0.00 H new ATOM 0 HA SER A 25 5.108 -2.664 -13.495 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.963 -4.795 -13.932 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.921 -4.916 -12.469 1.00 0.00 H new ATOM 0 HG SER A 25 3.040 -4.664 -11.221 1.00 0.00 H new ATOM 371 N GLN A 26 2.093 -1.789 -12.679 1.00 0.00 N ATOM 372 CA GLN A 26 0.879 -1.127 -13.149 1.00 0.00 C ATOM 373 C GLN A 26 0.970 0.382 -12.947 1.00 0.00 C ATOM 374 O GLN A 26 0.734 1.159 -13.872 1.00 0.00 O ATOM 375 CB GLN A 26 -0.358 -1.669 -12.416 1.00 0.00 C ATOM 376 CG GLN A 26 -0.183 -3.067 -11.843 1.00 0.00 C ATOM 377 CD GLN A 26 -0.135 -4.136 -12.917 1.00 0.00 C ATOM 378 OE1 GLN A 26 -0.591 -3.926 -14.040 1.00 0.00 O ATOM 379 NE2 GLN A 26 0.419 -5.293 -12.574 1.00 0.00 N ATOM 0 H GLN A 26 2.166 -1.865 -11.664 1.00 0.00 H new ATOM 0 HA GLN A 26 0.781 -1.337 -14.214 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.614 -0.986 -11.606 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.201 -1.675 -13.106 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.736 -3.103 -11.258 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.005 -3.281 -11.159 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.785 -5.424 -11.631 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.479 -6.051 -13.254 1.00 0.00 H new ATOM 388 N GLY A 27 1.303 0.787 -11.727 1.00 0.00 N ATOM 389 CA GLY A 27 1.410 2.201 -11.414 1.00 0.00 C ATOM 390 C GLY A 27 1.125 2.485 -9.953 1.00 0.00 C ATOM 391 O GLY A 27 0.253 3.292 -9.627 1.00 0.00 O ATOM 0 H GLY A 27 1.501 0.160 -10.947 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.412 2.552 -11.662 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.712 2.763 -12.035 1.00 0.00 H new ATOM 395 N LEU A 28 1.864 1.821 -9.070 1.00 0.00 N ATOM 396 CA LEU A 28 1.681 1.996 -7.636 1.00 0.00 C ATOM 397 C LEU A 28 2.727 2.945 -7.061 1.00 0.00 C ATOM 398 O LEU A 28 3.218 2.747 -5.950 1.00 0.00 O ATOM 399 CB LEU A 28 1.753 0.642 -6.926 1.00 0.00 C ATOM 400 CG LEU A 28 0.465 0.211 -6.222 1.00 0.00 C ATOM 401 CD1 LEU A 28 0.292 0.974 -4.917 1.00 0.00 C ATOM 402 CD2 LEU A 28 -0.737 0.423 -7.131 1.00 0.00 C ATOM 0 H LEU A 28 2.595 1.157 -9.324 1.00 0.00 H new ATOM 0 HA LEU A 28 0.697 2.434 -7.471 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.022 -0.121 -7.657 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.557 0.677 -6.191 1.00 0.00 H new ATOM 0 HG LEU A 28 0.536 -0.852 -5.992 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.629 0.656 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.139 0.771 -4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.242 2.043 -5.124 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.644 0.111 -6.613 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.813 1.478 -7.393 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.616 -0.168 -8.039 1.00 0.00 H new ATOM 414 N GLN A 29 3.051 3.986 -7.819 1.00 0.00 N ATOM 415 CA GLN A 29 4.018 4.982 -7.374 1.00 0.00 C ATOM 416 C GLN A 29 3.298 6.212 -6.830 1.00 0.00 C ATOM 417 O GLN A 29 3.830 6.935 -5.988 1.00 0.00 O ATOM 418 CB GLN A 29 4.949 5.376 -8.523 1.00 0.00 C ATOM 419 CG GLN A 29 4.217 5.824 -9.778 1.00 0.00 C ATOM 420 CD GLN A 29 4.744 7.137 -10.324 1.00 0.00 C ATOM 421 OE1 GLN A 29 4.160 8.196 -10.096 1.00 0.00 O ATOM 422 NE2 GLN A 29 5.853 7.074 -11.054 1.00 0.00 N ATOM 0 H GLN A 29 2.659 4.162 -8.744 1.00 0.00 H new ATOM 0 HA GLN A 29 4.620 4.548 -6.576 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.604 6.181 -8.188 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.587 4.527 -8.769 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.310 5.053 -10.543 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.155 5.927 -9.557 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.305 6.175 -11.218 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.252 7.925 -11.450 1.00 0.00 H new ATOM 431 N SER A 30 2.071 6.426 -7.300 1.00 0.00 N ATOM 432 CA SER A 30 1.254 7.537 -6.831 1.00 0.00 C ATOM 433 C SER A 30 0.108 7.013 -5.979 1.00 0.00 C ATOM 434 O SER A 30 -0.852 6.454 -6.501 1.00 0.00 O ATOM 435 CB SER A 30 0.704 8.336 -8.015 1.00 0.00 C ATOM 436 OG SER A 30 1.138 7.786 -9.248 1.00 0.00 O ATOM 0 H SER A 30 1.622 5.842 -8.006 1.00 0.00 H new ATOM 0 HA SER A 30 1.877 8.197 -6.227 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.385 8.342 -7.979 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.031 9.373 -7.941 1.00 0.00 H new ATOM 0 HG SER A 30 2.087 7.990 -9.381 1.00 0.00 H new ATOM 442 N ILE A 31 0.221 7.180 -4.662 1.00 0.00 N ATOM 443 CA ILE A 31 -0.797 6.686 -3.738 1.00 0.00 C ATOM 444 C ILE A 31 -2.209 7.017 -4.231 1.00 0.00 C ATOM 445 O ILE A 31 -3.166 6.302 -3.933 1.00 0.00 O ATOM 446 CB ILE A 31 -0.587 7.234 -2.308 1.00 0.00 C ATOM 447 CG1 ILE A 31 -1.304 6.336 -1.298 1.00 0.00 C ATOM 448 CG2 ILE A 31 -1.070 8.674 -2.185 1.00 0.00 C ATOM 449 CD1 ILE A 31 -0.367 5.661 -0.320 1.00 0.00 C ATOM 0 H ILE A 31 1.005 7.652 -4.212 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.691 5.602 -3.703 1.00 0.00 H new ATOM 0 HB ILE A 31 0.482 7.230 -2.094 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.028 6.933 -0.743 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.866 5.573 -1.837 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.907 9.027 -1.167 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.516 9.304 -2.880 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.133 8.722 -2.420 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.943 5.040 0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.341 5.038 -0.866 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.177 6.418 0.245 1.00 0.00 H new ATOM 461 N TYR A 32 -2.328 8.094 -4.998 1.00 0.00 N ATOM 462 CA TYR A 32 -3.615 8.487 -5.550 1.00 0.00 C ATOM 463 C TYR A 32 -4.196 7.370 -6.413 1.00 0.00 C ATOM 464 O TYR A 32 -5.404 7.315 -6.642 1.00 0.00 O ATOM 465 CB TYR A 32 -3.471 9.768 -6.374 1.00 0.00 C ATOM 466 CG TYR A 32 -4.095 10.980 -5.721 1.00 0.00 C ATOM 467 CD1 TYR A 32 -3.556 11.523 -4.561 1.00 0.00 C ATOM 468 CD2 TYR A 32 -5.227 11.576 -6.261 1.00 0.00 C ATOM 469 CE1 TYR A 32 -4.125 12.628 -3.960 1.00 0.00 C ATOM 470 CE2 TYR A 32 -5.803 12.682 -5.665 1.00 0.00 C ATOM 471 CZ TYR A 32 -5.249 13.204 -4.516 1.00 0.00 C ATOM 472 OH TYR A 32 -5.819 14.305 -3.919 1.00 0.00 O ATOM 0 H TYR A 32 -1.552 8.707 -5.250 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.299 8.675 -4.722 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.412 9.963 -6.546 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.930 9.615 -7.351 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.678 11.073 -4.122 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -5.664 11.169 -7.161 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.693 13.039 -3.060 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.683 13.135 -6.097 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.602 14.589 -4.436 1.00 0.00 H new ATOM 482 N HIS A 33 -3.330 6.471 -6.882 1.00 0.00 N ATOM 483 CA HIS A 33 -3.766 5.354 -7.712 1.00 0.00 C ATOM 484 C HIS A 33 -4.269 4.199 -6.852 1.00 0.00 C ATOM 485 O HIS A 33 -5.055 3.370 -7.310 1.00 0.00 O ATOM 486 CB HIS A 33 -2.619 4.879 -8.606 1.00 0.00 C ATOM 487 CG HIS A 33 -3.021 4.659 -10.032 1.00 0.00 C ATOM 488 ND1 HIS A 33 -4.114 3.900 -10.396 1.00 0.00 N ATOM 489 CD2 HIS A 33 -2.469 5.101 -11.187 1.00 0.00 C ATOM 490 CE1 HIS A 33 -4.217 3.887 -11.715 1.00 0.00 C ATOM 491 NE2 HIS A 33 -3.232 4.607 -12.216 1.00 0.00 N ATOM 0 H HIS A 33 -2.327 6.496 -6.701 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.588 5.699 -8.339 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.815 5.615 -8.573 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.217 3.949 -8.203 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -1.593 5.725 -11.281 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.978 3.374 -12.284 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.064 4.771 -13.209 1.00 0.00 H new ATOM 500 N LEU A 34 -3.810 4.147 -5.605 1.00 0.00 N ATOM 501 CA LEU A 34 -4.219 3.090 -4.685 1.00 0.00 C ATOM 502 C LEU A 34 -5.192 3.611 -3.632 1.00 0.00 C ATOM 503 O LEU A 34 -5.413 2.967 -2.608 1.00 0.00 O ATOM 504 CB LEU A 34 -2.997 2.483 -4.002 1.00 0.00 C ATOM 505 CG LEU A 34 -1.835 3.448 -3.760 1.00 0.00 C ATOM 506 CD1 LEU A 34 -0.950 2.942 -2.632 1.00 0.00 C ATOM 507 CD2 LEU A 34 -1.025 3.635 -5.034 1.00 0.00 C ATOM 0 H LEU A 34 -3.156 4.822 -5.209 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.728 2.323 -5.268 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.307 2.066 -3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.637 1.653 -4.609 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.243 4.415 -3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.128 3.640 -2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.538 2.859 -1.718 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.549 1.963 -2.895 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.202 4.324 -4.844 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.626 2.673 -5.356 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.666 4.042 -5.816 1.00 0.00 H new ATOM 519 N GLN A 35 -5.778 4.771 -3.893 1.00 0.00 N ATOM 520 CA GLN A 35 -6.727 5.371 -2.965 1.00 0.00 C ATOM 521 C GLN A 35 -8.060 4.626 -2.977 1.00 0.00 C ATOM 522 O GLN A 35 -8.839 4.718 -2.029 1.00 0.00 O ATOM 523 CB GLN A 35 -6.950 6.843 -3.315 1.00 0.00 C ATOM 524 CG GLN A 35 -7.739 7.602 -2.263 1.00 0.00 C ATOM 525 CD GLN A 35 -6.917 8.654 -1.562 1.00 0.00 C ATOM 526 OE1 GLN A 35 -6.136 9.372 -2.185 1.00 0.00 O ATOM 527 NE2 GLN A 35 -7.094 8.749 -0.254 1.00 0.00 N ATOM 0 H GLN A 35 -5.613 5.316 -4.740 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.306 5.299 -1.962 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -5.983 7.327 -3.452 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.475 6.906 -4.268 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.601 8.075 -2.733 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.124 6.898 -1.526 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.754 8.130 0.218 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.571 9.441 0.283 1.00 0.00 H new ATOM 536 N ASN A 36 -8.318 3.890 -4.055 1.00 0.00 N ATOM 537 CA ASN A 36 -9.562 3.139 -4.183 1.00 0.00 C ATOM 538 C ASN A 36 -9.295 1.680 -4.549 1.00 0.00 C ATOM 539 O ASN A 36 -10.177 0.987 -5.052 1.00 0.00 O ATOM 540 CB ASN A 36 -10.457 3.782 -5.244 1.00 0.00 C ATOM 541 CG ASN A 36 -11.376 4.837 -4.663 1.00 0.00 C ATOM 542 OD1 ASN A 36 -12.369 4.522 -4.009 1.00 0.00 O ATOM 543 ND2 ASN A 36 -11.046 6.100 -4.902 1.00 0.00 N ATOM 0 H ASN A 36 -7.685 3.798 -4.849 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.067 3.162 -3.218 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.834 4.233 -6.016 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.055 3.010 -5.727 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.626 6.856 -4.538 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.213 6.314 -5.450 1.00 0.00 H new ATOM 550 N LEU A 37 -8.075 1.216 -4.288 1.00 0.00 N ATOM 551 CA LEU A 37 -7.701 -0.157 -4.592 1.00 0.00 C ATOM 552 C LEU A 37 -8.100 -1.096 -3.461 1.00 0.00 C ATOM 553 O LEU A 37 -7.653 -0.946 -2.326 1.00 0.00 O ATOM 554 CB LEU A 37 -6.196 -0.249 -4.843 1.00 0.00 C ATOM 555 CG LEU A 37 -5.806 -0.668 -6.261 1.00 0.00 C ATOM 556 CD1 LEU A 37 -4.539 0.049 -6.699 1.00 0.00 C ATOM 557 CD2 LEU A 37 -5.630 -2.175 -6.339 1.00 0.00 C ATOM 0 H LEU A 37 -7.331 1.773 -3.867 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.234 -0.462 -5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.746 0.721 -4.629 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.767 -0.961 -4.138 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.609 -0.383 -6.941 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.276 -0.261 -7.710 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.706 1.126 -6.682 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.725 -0.203 -6.019 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.353 -2.457 -7.355 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.846 -2.486 -5.649 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.566 -2.665 -6.069 1.00 0.00 H new ATOM 569 N THR A 38 -8.936 -2.072 -3.789 1.00 0.00 N ATOM 570 CA THR A 38 -9.409 -3.047 -2.811 1.00 0.00 C ATOM 571 C THR A 38 -8.636 -4.348 -2.913 1.00 0.00 C ATOM 572 O THR A 38 -7.804 -4.526 -3.803 1.00 0.00 O ATOM 573 CB THR A 38 -10.895 -3.343 -3.040 1.00 0.00 C ATOM 574 OG1 THR A 38 -11.473 -2.377 -3.899 1.00 0.00 O ATOM 575 CG2 THR A 38 -11.708 -3.376 -1.767 1.00 0.00 C ATOM 0 H THR A 38 -9.303 -2.211 -4.730 1.00 0.00 H new ATOM 0 HA THR A 38 -9.257 -2.619 -1.820 1.00 0.00 H new ATOM 0 HB THR A 38 -10.922 -4.336 -3.488 1.00 0.00 H new ATOM 0 HG1 THR A 38 -12.421 -2.585 -4.034 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.750 -3.591 -2.006 1.00 0.00 H new ATOM 0 HG22 THR A 38 -11.320 -4.152 -1.107 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.642 -2.409 -1.268 1.00 0.00 H new ATOM 583 N ILE A 39 -8.953 -5.271 -2.016 1.00 0.00 N ATOM 584 CA ILE A 39 -8.344 -6.585 -2.023 1.00 0.00 C ATOM 585 C ILE A 39 -8.748 -7.327 -3.287 1.00 0.00 C ATOM 586 O ILE A 39 -7.977 -8.107 -3.846 1.00 0.00 O ATOM 587 CB ILE A 39 -8.747 -7.394 -0.774 1.00 0.00 C ATOM 588 CG1 ILE A 39 -7.845 -8.616 -0.619 1.00 0.00 C ATOM 589 CG2 ILE A 39 -10.210 -7.803 -0.831 1.00 0.00 C ATOM 590 CD1 ILE A 39 -6.469 -8.272 -0.100 1.00 0.00 C ATOM 0 H ILE A 39 -9.634 -5.128 -1.270 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.261 -6.464 -2.004 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.618 -6.756 0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.317 -9.325 0.061 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -7.749 -9.115 -1.583 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -10.464 -8.372 0.063 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -10.835 -6.912 -0.884 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.381 -8.419 -1.714 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.876 -9.182 -0.012 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.980 -7.586 -0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.557 -7.800 0.878 1.00 0.00 H new ATOM 602 N GLU A 40 -9.954 -7.028 -3.757 1.00 0.00 N ATOM 603 CA GLU A 40 -10.466 -7.616 -4.985 1.00 0.00 C ATOM 604 C GLU A 40 -9.509 -7.346 -6.138 1.00 0.00 C ATOM 605 O GLU A 40 -9.231 -8.226 -6.951 1.00 0.00 O ATOM 606 CB GLU A 40 -11.845 -7.043 -5.313 1.00 0.00 C ATOM 607 CG GLU A 40 -12.899 -7.350 -4.263 1.00 0.00 C ATOM 608 CD GLU A 40 -13.818 -8.483 -4.674 1.00 0.00 C ATOM 609 OE1 GLU A 40 -13.481 -9.653 -4.393 1.00 0.00 O ATOM 610 OE2 GLU A 40 -14.874 -8.201 -5.280 1.00 0.00 O ATOM 0 H GLU A 40 -10.596 -6.379 -3.302 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.554 -8.693 -4.841 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -11.762 -5.962 -5.427 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.175 -7.440 -6.273 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.408 -7.608 -3.325 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -13.493 -6.455 -4.077 1.00 0.00 H new ATOM 617 N ASP A 41 -9.009 -6.115 -6.196 1.00 0.00 N ATOM 618 CA ASP A 41 -8.070 -5.716 -7.235 1.00 0.00 C ATOM 619 C ASP A 41 -6.643 -6.081 -6.844 1.00 0.00 C ATOM 620 O ASP A 41 -5.813 -6.390 -7.699 1.00 0.00 O ATOM 621 CB ASP A 41 -8.170 -4.210 -7.487 1.00 0.00 C ATOM 622 CG ASP A 41 -8.716 -3.888 -8.864 1.00 0.00 C ATOM 623 OD1 ASP A 41 -7.911 -3.778 -9.812 1.00 0.00 O ATOM 624 OD2 ASP A 41 -9.950 -3.743 -8.995 1.00 0.00 O ATOM 0 H ASP A 41 -9.241 -5.376 -5.532 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.327 -6.250 -8.150 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.813 -3.760 -6.730 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.184 -3.760 -7.376 1.00 0.00 H new ATOM 629 N LEU A 42 -6.363 -6.037 -5.545 1.00 0.00 N ATOM 630 CA LEU A 42 -5.035 -6.360 -5.039 1.00 0.00 C ATOM 631 C LEU A 42 -4.606 -7.742 -5.516 1.00 0.00 C ATOM 632 O LEU A 42 -3.531 -7.907 -6.092 1.00 0.00 O ATOM 633 CB LEU A 42 -5.012 -6.307 -3.502 1.00 0.00 C ATOM 634 CG LEU A 42 -5.230 -4.927 -2.839 1.00 0.00 C ATOM 635 CD1 LEU A 42 -4.210 -4.715 -1.734 1.00 0.00 C ATOM 636 CD2 LEU A 42 -5.165 -3.777 -3.839 1.00 0.00 C ATOM 0 H LEU A 42 -7.038 -5.781 -4.825 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.335 -5.619 -5.425 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.779 -6.986 -3.129 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.051 -6.696 -3.165 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.236 -4.928 -2.419 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.371 -3.741 -1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.321 -5.496 -0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.205 -4.756 -2.154 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.325 -2.833 -3.318 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.186 -3.766 -4.318 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.938 -3.909 -4.596 1.00 0.00 H new ATOM 648 N GLY A 43 -5.460 -8.732 -5.281 1.00 0.00 N ATOM 649 CA GLY A 43 -5.166 -10.085 -5.714 1.00 0.00 C ATOM 650 C GLY A 43 -5.253 -10.242 -7.221 1.00 0.00 C ATOM 651 O GLY A 43 -4.753 -11.219 -7.778 1.00 0.00 O ATOM 0 H GLY A 43 -6.351 -8.621 -4.798 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.166 -10.361 -5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.863 -10.775 -5.239 1.00 0.00 H new ATOM 655 N ALA A 44 -5.889 -9.276 -7.882 1.00 0.00 N ATOM 656 CA ALA A 44 -6.022 -9.307 -9.335 1.00 0.00 C ATOM 657 C ALA A 44 -4.653 -9.236 -9.997 1.00 0.00 C ATOM 658 O ALA A 44 -4.352 -10.002 -10.912 1.00 0.00 O ATOM 659 CB ALA A 44 -6.904 -8.164 -9.814 1.00 0.00 C ATOM 0 H ALA A 44 -6.318 -8.466 -7.435 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.494 -10.248 -9.617 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.992 -8.203 -10.900 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.894 -8.256 -9.366 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.459 -7.213 -9.520 1.00 0.00 H new ATOM 665 N LEU A 45 -3.814 -8.333 -9.498 1.00 0.00 N ATOM 666 CA LEU A 45 -2.462 -8.163 -10.008 1.00 0.00 C ATOM 667 C LEU A 45 -1.771 -9.502 -10.233 1.00 0.00 C ATOM 668 O LEU A 45 -0.906 -9.622 -11.098 1.00 0.00 O ATOM 669 CB LEU A 45 -1.662 -7.333 -9.015 1.00 0.00 C ATOM 670 CG LEU A 45 -1.857 -5.826 -9.157 1.00 0.00 C ATOM 671 CD1 LEU A 45 -3.333 -5.470 -9.060 1.00 0.00 C ATOM 672 CD2 LEU A 45 -1.059 -5.083 -8.101 1.00 0.00 C ATOM 0 H LEU A 45 -4.053 -7.703 -8.733 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.518 -7.656 -10.971 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.940 -7.630 -8.004 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.604 -7.564 -9.136 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.493 -5.522 -10.138 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.455 -4.392 -9.163 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.882 -5.975 -9.855 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.721 -5.788 -8.092 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.211 -4.010 -8.218 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.392 -5.390 -7.110 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.000 -5.314 -8.216 1.00 0.00 H new ATOM 684 N LYS A 46 -2.178 -10.492 -9.447 1.00 0.00 N ATOM 685 CA LYS A 46 -1.616 -11.845 -9.493 1.00 0.00 C ATOM 686 C LYS A 46 -0.407 -11.977 -8.576 1.00 0.00 C ATOM 687 O LYS A 46 0.378 -12.918 -8.695 1.00 0.00 O ATOM 688 CB LYS A 46 -1.227 -12.269 -10.906 1.00 0.00 C ATOM 689 CG LYS A 46 -0.794 -13.714 -10.961 1.00 0.00 C ATOM 690 CD LYS A 46 -1.342 -14.419 -12.192 1.00 0.00 C ATOM 691 CE LYS A 46 -1.387 -15.926 -11.996 1.00 0.00 C ATOM 692 NZ LYS A 46 -2.508 -16.548 -12.754 1.00 0.00 N ATOM 0 H LYS A 46 -2.915 -10.381 -8.751 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.407 -12.509 -9.145 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.073 -12.118 -11.576 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.418 -11.634 -11.266 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.295 -13.768 -10.965 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.135 -14.231 -10.064 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.344 -14.049 -12.409 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.721 -14.182 -13.056 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.442 -16.363 -12.320 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.496 -16.152 -10.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.506 -17.576 -12.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.411 -16.149 -12.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.391 -16.354 -13.769 1.00 0.00 H new ATOM 706 N ILE A 47 -0.275 -11.040 -7.654 1.00 0.00 N ATOM 707 CA ILE A 47 0.819 -11.059 -6.694 1.00 0.00 C ATOM 708 C ILE A 47 0.534 -12.067 -5.584 1.00 0.00 C ATOM 709 O ILE A 47 -0.594 -12.166 -5.102 1.00 0.00 O ATOM 710 CB ILE A 47 1.047 -9.669 -6.069 1.00 0.00 C ATOM 711 CG1 ILE A 47 0.866 -8.569 -7.116 1.00 0.00 C ATOM 712 CG2 ILE A 47 2.435 -9.585 -5.457 1.00 0.00 C ATOM 713 CD1 ILE A 47 1.211 -7.190 -6.601 1.00 0.00 C ATOM 0 H ILE A 47 -0.914 -10.252 -7.548 1.00 0.00 H new ATOM 0 HA ILE A 47 1.720 -11.349 -7.234 1.00 0.00 H new ATOM 0 HB ILE A 47 0.306 -9.523 -5.283 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.491 -8.793 -7.980 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.168 -8.572 -7.461 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.581 -8.597 -5.020 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.537 -10.344 -4.681 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.184 -9.754 -6.230 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.061 -6.457 -7.394 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.568 -6.946 -5.755 1.00 0.00 H new ATOM 0 HD13 ILE A 47 2.253 -7.171 -6.282 1.00 0.00 H new ATOM 725 N PRO A 48 1.551 -12.842 -5.168 1.00 0.00 N ATOM 726 CA PRO A 48 1.397 -13.842 -4.111 1.00 0.00 C ATOM 727 C PRO A 48 0.523 -13.346 -2.964 1.00 0.00 C ATOM 728 O PRO A 48 0.547 -12.165 -2.618 1.00 0.00 O ATOM 729 CB PRO A 48 2.832 -14.058 -3.640 1.00 0.00 C ATOM 730 CG PRO A 48 3.660 -13.831 -4.860 1.00 0.00 C ATOM 731 CD PRO A 48 2.933 -12.797 -5.683 1.00 0.00 C ATOM 0 HA PRO A 48 0.903 -14.747 -4.464 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.098 -13.363 -2.844 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.974 -15.064 -3.245 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.658 -13.483 -4.593 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.785 -14.757 -5.422 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.373 -11.807 -5.561 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.971 -13.034 -6.746 1.00 0.00 H new ATOM 739 N GLU A 49 -0.255 -14.254 -2.380 1.00 0.00 N ATOM 740 CA GLU A 49 -1.138 -13.905 -1.273 1.00 0.00 C ATOM 741 C GLU A 49 -0.384 -13.918 0.051 1.00 0.00 C ATOM 742 O GLU A 49 -0.790 -14.589 1.001 1.00 0.00 O ATOM 743 CB GLU A 49 -2.318 -14.875 -1.211 1.00 0.00 C ATOM 744 CG GLU A 49 -3.498 -14.345 -0.411 1.00 0.00 C ATOM 745 CD GLU A 49 -4.265 -15.446 0.296 1.00 0.00 C ATOM 746 OE1 GLU A 49 -3.679 -16.104 1.182 1.00 0.00 O ATOM 747 OE2 GLU A 49 -5.453 -15.649 -0.035 1.00 0.00 O ATOM 0 H GLU A 49 -0.291 -15.235 -2.655 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.513 -12.896 -1.445 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.648 -15.098 -2.226 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.983 -15.814 -0.771 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.139 -13.626 0.326 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.172 -13.808 -1.078 1.00 0.00 H new ATOM 754 N GLN A 50 0.714 -13.173 0.110 1.00 0.00 N ATOM 755 CA GLN A 50 1.522 -13.097 1.320 1.00 0.00 C ATOM 756 C GLN A 50 0.970 -12.044 2.274 1.00 0.00 C ATOM 757 O GLN A 50 0.859 -12.279 3.477 1.00 0.00 O ATOM 758 CB GLN A 50 2.976 -12.775 0.967 1.00 0.00 C ATOM 759 CG GLN A 50 3.624 -13.809 0.059 1.00 0.00 C ATOM 760 CD GLN A 50 4.890 -13.302 -0.596 1.00 0.00 C ATOM 761 OE1 GLN A 50 4.975 -12.143 -1.003 1.00 0.00 O ATOM 762 NE2 GLN A 50 5.883 -14.175 -0.706 1.00 0.00 N ATOM 0 H GLN A 50 1.065 -12.613 -0.667 1.00 0.00 H new ATOM 0 HA GLN A 50 1.484 -14.066 1.817 1.00 0.00 H new ATOM 0 HB2 GLN A 50 3.016 -11.800 0.481 1.00 0.00 H new ATOM 0 HB3 GLN A 50 3.556 -12.697 1.887 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.853 -14.703 0.639 1.00 0.00 H new ATOM 0 HG3 GLN A 50 2.914 -14.104 -0.713 1.00 0.00 H new ATOM 0 HE21 GLN A 50 5.768 -15.125 -0.354 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.762 -13.896 -1.142 1.00 0.00 H new ATOM 771 N TYR A 51 0.623 -10.885 1.728 1.00 0.00 N ATOM 772 CA TYR A 51 0.076 -9.796 2.528 1.00 0.00 C ATOM 773 C TYR A 51 -1.053 -9.089 1.786 1.00 0.00 C ATOM 774 O TYR A 51 -1.294 -7.900 1.990 1.00 0.00 O ATOM 775 CB TYR A 51 1.175 -8.792 2.880 1.00 0.00 C ATOM 776 CG TYR A 51 2.519 -9.434 3.141 1.00 0.00 C ATOM 777 CD1 TYR A 51 2.681 -10.362 4.162 1.00 0.00 C ATOM 778 CD2 TYR A 51 3.625 -9.114 2.363 1.00 0.00 C ATOM 779 CE1 TYR A 51 3.907 -10.952 4.402 1.00 0.00 C ATOM 780 CE2 TYR A 51 4.855 -9.701 2.597 1.00 0.00 C ATOM 781 CZ TYR A 51 4.990 -10.619 3.616 1.00 0.00 C ATOM 782 OH TYR A 51 6.213 -11.205 3.852 1.00 0.00 O ATOM 0 H TYR A 51 0.711 -10.675 0.734 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.327 -10.222 3.447 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.276 -8.076 2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 51 0.873 -8.229 3.763 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.835 -10.627 4.778 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.522 -8.396 1.563 1.00 0.00 H new ATOM 0 HE1 TYR A 51 4.017 -11.670 5.201 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.706 -9.441 1.984 1.00 0.00 H new ATOM 0 HH TYR A 51 6.869 -10.863 3.210 1.00 0.00 H new ATOM 792 N ARG A 52 -1.749 -9.831 0.928 1.00 0.00 N ATOM 793 CA ARG A 52 -2.856 -9.278 0.154 1.00 0.00 C ATOM 794 C ARG A 52 -3.788 -8.454 1.039 1.00 0.00 C ATOM 795 O ARG A 52 -3.953 -7.251 0.832 1.00 0.00 O ATOM 796 CB ARG A 52 -3.641 -10.408 -0.517 1.00 0.00 C ATOM 797 CG ARG A 52 -4.053 -10.108 -1.950 1.00 0.00 C ATOM 798 CD ARG A 52 -4.775 -11.292 -2.573 1.00 0.00 C ATOM 799 NE ARG A 52 -4.031 -11.861 -3.692 1.00 0.00 N ATOM 800 CZ ARG A 52 -4.444 -12.913 -4.391 1.00 0.00 C ATOM 801 NH1 ARG A 52 -5.589 -13.507 -4.084 1.00 0.00 N ATOM 802 NH2 ARG A 52 -3.712 -13.372 -5.396 1.00 0.00 N ATOM 0 H ARG A 52 -1.565 -10.819 0.751 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.441 -8.621 -0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.035 -11.314 -0.506 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.535 -10.615 0.072 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.701 -9.232 -1.969 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -3.171 -9.864 -2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -4.933 -12.060 -1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.760 -10.976 -2.916 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.145 -11.427 -3.952 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.154 -13.157 -3.310 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.905 -14.314 -4.621 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.830 -12.918 -5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.030 -14.180 -5.932 1.00 0.00 H new ATOM 816 N MET A 53 -4.391 -9.107 2.026 1.00 0.00 N ATOM 817 CA MET A 53 -5.305 -8.437 2.943 1.00 0.00 C ATOM 818 C MET A 53 -4.631 -7.244 3.612 1.00 0.00 C ATOM 819 O MET A 53 -5.201 -6.154 3.680 1.00 0.00 O ATOM 820 CB MET A 53 -5.804 -9.419 4.006 1.00 0.00 C ATOM 821 CG MET A 53 -7.223 -9.906 3.766 1.00 0.00 C ATOM 822 SD MET A 53 -8.365 -9.387 5.059 1.00 0.00 S ATOM 823 CE MET A 53 -9.833 -9.037 4.095 1.00 0.00 C ATOM 0 H MET A 53 -4.263 -10.102 2.212 1.00 0.00 H new ATOM 0 HA MET A 53 -6.155 -8.072 2.366 1.00 0.00 H new ATOM 0 HB2 MET A 53 -5.134 -10.278 4.038 1.00 0.00 H new ATOM 0 HB3 MET A 53 -5.754 -8.940 4.984 1.00 0.00 H new ATOM 0 HG2 MET A 53 -7.574 -9.530 2.805 1.00 0.00 H new ATOM 0 HG3 MET A 53 -7.223 -10.994 3.702 1.00 0.00 H new ATOM 0 HE1 MET A 53 -10.632 -8.703 4.757 1.00 0.00 H new ATOM 0 HE2 MET A 53 -9.613 -8.255 3.368 1.00 0.00 H new ATOM 0 HE3 MET A 53 -10.149 -9.940 3.572 1.00 0.00 H new ATOM 833 N THR A 54 -3.417 -7.457 4.107 1.00 0.00 N ATOM 834 CA THR A 54 -2.662 -6.399 4.769 1.00 0.00 C ATOM 835 C THR A 54 -2.521 -5.181 3.862 1.00 0.00 C ATOM 836 O THR A 54 -2.597 -4.037 4.319 1.00 0.00 O ATOM 837 CB THR A 54 -1.278 -6.911 5.174 1.00 0.00 C ATOM 838 OG1 THR A 54 -1.390 -7.936 6.148 1.00 0.00 O ATOM 839 CG2 THR A 54 -0.380 -5.833 5.740 1.00 0.00 C ATOM 0 H THR A 54 -2.934 -8.354 4.062 1.00 0.00 H new ATOM 0 HA THR A 54 -3.209 -6.101 5.663 1.00 0.00 H new ATOM 0 HB THR A 54 -0.828 -7.286 4.255 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.496 -8.253 6.394 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.585 -6.265 6.006 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.234 -5.052 4.994 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.843 -5.404 6.629 1.00 0.00 H new ATOM 847 N ILE A 55 -2.313 -5.428 2.575 1.00 0.00 N ATOM 848 CA ILE A 55 -2.164 -4.344 1.616 1.00 0.00 C ATOM 849 C ILE A 55 -3.451 -3.527 1.515 1.00 0.00 C ATOM 850 O ILE A 55 -3.439 -2.317 1.737 1.00 0.00 O ATOM 851 CB ILE A 55 -1.766 -4.860 0.221 1.00 0.00 C ATOM 852 CG1 ILE A 55 -0.462 -5.656 0.302 1.00 0.00 C ATOM 853 CG2 ILE A 55 -1.614 -3.696 -0.745 1.00 0.00 C ATOM 854 CD1 ILE A 55 -0.396 -6.812 -0.673 1.00 0.00 C ATOM 0 H ILE A 55 -2.244 -6.363 2.174 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.360 -3.705 1.983 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.553 -5.519 -0.146 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.376 -4.985 0.114 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.342 -6.039 1.315 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.332 -4.073 -1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.560 -3.159 -0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.841 -3.020 -0.381 1.00 0.00 H new ATOM 0 HD11 ILE A 55 0.556 -7.330 -0.559 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -1.213 -7.505 -0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -0.484 -6.434 -1.692 1.00 0.00 H new ATOM 866 N TRP A 56 -4.565 -4.189 1.203 1.00 0.00 N ATOM 867 CA TRP A 56 -5.841 -3.494 1.097 1.00 0.00 C ATOM 868 C TRP A 56 -6.160 -2.763 2.397 1.00 0.00 C ATOM 869 O TRP A 56 -6.281 -1.546 2.414 1.00 0.00 O ATOM 870 CB TRP A 56 -6.982 -4.452 0.755 1.00 0.00 C ATOM 871 CG TRP A 56 -8.335 -3.792 0.752 1.00 0.00 C ATOM 872 CD1 TRP A 56 -9.536 -4.407 0.949 1.00 0.00 C ATOM 873 CD2 TRP A 56 -8.633 -2.395 0.552 1.00 0.00 C ATOM 874 NE1 TRP A 56 -10.554 -3.490 0.875 1.00 0.00 N ATOM 875 CE2 TRP A 56 -10.031 -2.256 0.635 1.00 0.00 C ATOM 876 CE3 TRP A 56 -7.867 -1.247 0.308 1.00 0.00 C ATOM 877 CZ2 TRP A 56 -10.674 -1.034 0.492 1.00 0.00 C ATOM 878 CZ3 TRP A 56 -8.511 -0.030 0.164 1.00 0.00 C ATOM 879 CH2 TRP A 56 -9.903 0.067 0.252 1.00 0.00 C ATOM 0 H TRP A 56 -4.608 -5.192 1.022 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.749 -2.772 0.286 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -6.797 -4.890 -0.226 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -6.987 -5.271 1.474 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -9.667 -5.463 1.136 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -11.546 -3.700 0.983 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.791 -1.311 0.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -11.749 -0.957 0.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -7.928 0.860 -0.020 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -10.377 1.030 0.128 1.00 0.00 H new ATOM 890 N ARG A 57 -6.287 -3.512 3.489 1.00 0.00 N ATOM 891 CA ARG A 57 -6.609 -2.917 4.786 1.00 0.00 C ATOM 892 C ARG A 57 -5.737 -1.694 5.069 1.00 0.00 C ATOM 893 O ARG A 57 -6.182 -0.740 5.705 1.00 0.00 O ATOM 894 CB ARG A 57 -6.456 -3.950 5.906 1.00 0.00 C ATOM 895 CG ARG A 57 -5.048 -4.504 6.042 1.00 0.00 C ATOM 896 CD ARG A 57 -4.220 -3.696 7.029 1.00 0.00 C ATOM 897 NE ARG A 57 -4.586 -3.983 8.414 1.00 0.00 N ATOM 898 CZ ARG A 57 -4.113 -5.015 9.105 1.00 0.00 C ATOM 899 NH1 ARG A 57 -3.255 -5.858 8.545 1.00 0.00 N ATOM 900 NH2 ARG A 57 -4.496 -5.205 10.359 1.00 0.00 N ATOM 0 H ARG A 57 -6.173 -4.526 3.504 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.648 -2.589 4.751 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.749 -3.493 6.851 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -7.145 -4.775 5.723 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -5.095 -5.542 6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -4.559 -4.500 5.068 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -3.163 -3.916 6.880 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -4.356 -2.633 6.831 1.00 0.00 H new ATOM 0 HE ARG A 57 -5.243 -3.355 8.877 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -2.956 -5.715 7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -2.895 -6.649 9.079 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -5.154 -4.559 10.795 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -4.133 -5.997 10.889 1.00 0.00 H new ATOM 914 N GLY A 58 -4.499 -1.723 4.582 1.00 0.00 N ATOM 915 CA GLY A 58 -3.607 -0.593 4.769 1.00 0.00 C ATOM 916 C GLY A 58 -3.930 0.539 3.815 1.00 0.00 C ATOM 917 O GLY A 58 -3.690 1.708 4.115 1.00 0.00 O ATOM 0 H GLY A 58 -4.100 -2.505 4.064 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.682 -0.236 5.796 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.576 -0.914 4.618 1.00 0.00 H new ATOM 921 N LEU A 59 -4.490 0.180 2.666 1.00 0.00 N ATOM 922 CA LEU A 59 -4.882 1.150 1.653 1.00 0.00 C ATOM 923 C LEU A 59 -6.206 1.812 2.023 1.00 0.00 C ATOM 924 O LEU A 59 -6.365 3.026 1.891 1.00 0.00 O ATOM 925 CB LEU A 59 -5.012 0.454 0.296 1.00 0.00 C ATOM 926 CG LEU A 59 -4.037 0.929 -0.779 1.00 0.00 C ATOM 927 CD1 LEU A 59 -2.612 0.920 -0.250 1.00 0.00 C ATOM 928 CD2 LEU A 59 -4.158 0.056 -2.019 1.00 0.00 C ATOM 0 H LEU A 59 -4.684 -0.788 2.412 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.114 1.922 1.595 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.873 -0.617 0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.029 0.597 -0.071 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.289 1.954 -1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.932 1.262 -1.030 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.539 1.585 0.611 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.341 -0.093 0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.458 0.404 -2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.928 -0.978 -1.760 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.175 0.115 -2.408 1.00 0.00 H new ATOM 940 N GLN A 60 -7.160 1.000 2.464 1.00 0.00 N ATOM 941 CA GLN A 60 -8.469 1.497 2.860 1.00 0.00 C ATOM 942 C GLN A 60 -8.328 2.495 4.002 1.00 0.00 C ATOM 943 O GLN A 60 -9.152 3.398 4.160 1.00 0.00 O ATOM 944 CB GLN A 60 -9.374 0.328 3.270 1.00 0.00 C ATOM 945 CG GLN A 60 -9.044 -0.255 4.635 1.00 0.00 C ATOM 946 CD GLN A 60 -10.036 -1.315 5.067 1.00 0.00 C ATOM 947 OE1 GLN A 60 -10.672 -1.199 6.115 1.00 0.00 O ATOM 948 NE2 GLN A 60 -10.174 -2.359 4.257 1.00 0.00 N ATOM 0 H GLN A 60 -7.049 -0.010 2.556 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.927 2.007 2.012 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -10.410 0.666 3.271 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.296 -0.460 2.521 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.043 -0.687 4.610 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -9.027 0.546 5.374 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -9.626 -2.414 3.398 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -10.828 -3.105 4.494 1.00 0.00 H new ATOM 957 N ASP A 61 -7.262 2.339 4.781 1.00 0.00 N ATOM 958 CA ASP A 61 -6.984 3.240 5.888 1.00 0.00 C ATOM 959 C ASP A 61 -6.819 4.667 5.380 1.00 0.00 C ATOM 960 O ASP A 61 -7.150 5.628 6.074 1.00 0.00 O ATOM 961 CB ASP A 61 -5.718 2.794 6.623 1.00 0.00 C ATOM 962 CG ASP A 61 -5.860 2.893 8.130 1.00 0.00 C ATOM 963 OD1 ASP A 61 -6.750 2.217 8.687 1.00 0.00 O ATOM 964 OD2 ASP A 61 -5.083 3.648 8.750 1.00 0.00 O ATOM 0 H ASP A 61 -6.576 1.593 4.663 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.824 3.211 6.582 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.486 1.765 6.349 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -4.877 3.408 6.299 1.00 0.00 H new