USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 69:sc= 0.292 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.411 X(o=0.41,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0296 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 30:sc= -0.592 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N VAL A 6 -2.686 -13.171 -0.790 1.00 0.00 N ATOM 76 CA VAL A 6 -1.792 -12.187 -0.146 1.00 0.00 C ATOM 77 C VAL A 6 -1.804 -10.867 -0.899 1.00 0.00 C ATOM 78 O VAL A 6 -1.948 -9.831 -0.254 1.00 0.00 O ATOM 79 CB VAL A 6 -0.341 -12.681 -0.014 1.00 0.00 C ATOM 80 CG1 VAL A 6 0.647 -11.564 0.374 1.00 0.00 C ATOM 81 CG2 VAL A 6 -0.288 -13.815 1.020 1.00 0.00 C ATOM 0 HA VAL A 6 -2.185 -12.046 0.861 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.029 -13.040 -0.995 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.652 -11.978 0.451 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.633 -10.785 -0.388 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.356 -11.138 1.334 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.738 -14.170 1.119 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.638 -13.445 1.984 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.926 -14.636 0.693 1.00 0.00 H new ATOM 91 N LYS A 7 -1.705 -10.882 -2.234 1.00 0.00 N ATOM 92 CA LYS A 7 -1.850 -9.648 -3.006 1.00 0.00 C ATOM 93 C LYS A 7 -3.192 -8.964 -2.694 1.00 0.00 C ATOM 94 O LYS A 7 -3.174 -7.825 -2.247 1.00 0.00 O ATOM 95 CB LYS A 7 -1.649 -9.871 -4.515 1.00 0.00 C ATOM 96 CG LYS A 7 -0.169 -10.060 -4.909 1.00 0.00 C ATOM 97 CD LYS A 7 0.220 -11.491 -5.332 1.00 0.00 C ATOM 98 CE LYS A 7 0.750 -11.513 -6.773 1.00 0.00 C ATOM 99 NZ LYS A 7 1.385 -12.802 -7.118 1.00 0.00 N ATOM 0 H LYS A 7 -1.529 -11.718 -2.790 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.052 -8.973 -2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.216 -10.749 -4.825 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.057 -9.020 -5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.062 -9.380 -5.729 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.455 -9.765 -4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.980 -11.880 -4.655 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.647 -12.147 -5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.071 -11.319 -7.463 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.473 -10.708 -6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.727 -12.769 -8.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.186 -12.977 -6.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.690 -13.569 -7.019 1.00 0.00 H new ATOM 113 N ASP A 8 -4.341 -9.644 -2.820 1.00 0.00 N ATOM 114 CA ASP A 8 -5.672 -9.070 -2.527 1.00 0.00 C ATOM 115 C ASP A 8 -5.797 -8.466 -1.116 1.00 0.00 C ATOM 116 O ASP A 8 -6.321 -7.362 -0.976 1.00 0.00 O ATOM 117 CB ASP A 8 -6.777 -10.118 -2.760 1.00 0.00 C ATOM 118 CG ASP A 8 -7.060 -10.441 -4.246 1.00 0.00 C ATOM 119 OD1 ASP A 8 -7.223 -9.498 -5.060 1.00 0.00 O ATOM 120 OD2 ASP A 8 -7.193 -11.640 -4.592 1.00 0.00 O ATOM 0 H ASP A 8 -4.378 -10.615 -3.130 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.797 -8.240 -3.223 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.498 -11.040 -2.249 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.698 -9.763 -2.298 1.00 0.00 H new ATOM 125 N MET A 9 -5.287 -9.144 -0.085 1.00 0.00 N ATOM 126 CA MET A 9 -5.245 -8.620 1.292 1.00 0.00 C ATOM 127 C MET A 9 -4.382 -7.348 1.422 1.00 0.00 C ATOM 128 O MET A 9 -4.854 -6.331 1.936 1.00 0.00 O ATOM 129 CB MET A 9 -4.737 -9.678 2.289 1.00 0.00 C ATOM 130 CG MET A 9 -5.866 -10.426 3.008 1.00 0.00 C ATOM 131 SD MET A 9 -6.684 -11.761 2.092 1.00 0.00 S ATOM 132 CE MET A 9 -7.758 -12.413 3.402 1.00 0.00 C ATOM 0 H MET A 9 -4.888 -10.078 -0.177 1.00 0.00 H new ATOM 0 HA MET A 9 -6.275 -8.359 1.534 1.00 0.00 H new ATOM 0 HB2 MET A 9 -4.114 -10.398 1.758 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.102 -9.193 3.031 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.461 -10.846 3.929 1.00 0.00 H new ATOM 0 HG3 MET A 9 -6.625 -9.698 3.296 1.00 0.00 H new ATOM 0 HE1 MET A 9 -8.340 -13.248 3.013 1.00 0.00 H new ATOM 0 HE2 MET A 9 -7.147 -12.755 4.237 1.00 0.00 H new ATOM 0 HE3 MET A 9 -8.433 -11.628 3.744 1.00 0.00 H new ATOM 142 N GLU A 10 -3.130 -7.375 0.946 1.00 0.00 N ATOM 143 CA GLU A 10 -2.212 -6.216 0.962 1.00 0.00 C ATOM 144 C GLU A 10 -2.759 -5.027 0.167 1.00 0.00 C ATOM 145 O GLU A 10 -2.628 -3.888 0.605 1.00 0.00 O ATOM 146 CB GLU A 10 -0.820 -6.599 0.428 1.00 0.00 C ATOM 147 CG GLU A 10 0.332 -6.246 1.368 1.00 0.00 C ATOM 148 CD GLU A 10 0.423 -7.225 2.533 1.00 0.00 C ATOM 149 OE1 GLU A 10 -0.205 -6.970 3.586 1.00 0.00 O ATOM 150 OE2 GLU A 10 1.161 -8.229 2.410 1.00 0.00 O ATOM 0 H GLU A 10 -2.716 -8.211 0.533 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.124 -5.911 2.005 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.800 -7.672 0.234 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.660 -6.100 -0.528 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.270 -6.251 0.813 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.194 -5.235 1.751 1.00 0.00 H new ATOM 157 N ILE A 11 -3.438 -5.280 -0.955 1.00 0.00 N ATOM 158 CA ILE A 11 -4.148 -4.286 -1.772 1.00 0.00 C ATOM 159 C ILE A 11 -5.319 -3.650 -0.991 1.00 0.00 C ATOM 160 O ILE A 11 -5.481 -2.430 -0.983 1.00 0.00 O ATOM 161 CB ILE A 11 -4.633 -4.938 -3.086 1.00 0.00 C ATOM 162 CG1 ILE A 11 -3.428 -5.337 -3.970 1.00 0.00 C ATOM 163 CG2 ILE A 11 -5.554 -4.003 -3.893 1.00 0.00 C ATOM 164 CD1 ILE A 11 -3.785 -6.436 -4.982 1.00 0.00 C ATOM 0 H ILE A 11 -3.513 -6.223 -1.337 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.457 -3.480 -2.020 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.202 -5.824 -2.805 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.065 -4.459 -4.504 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.613 -5.683 -3.334 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.870 -4.504 -4.808 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.431 -3.752 -3.296 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.014 -3.091 -4.147 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.906 -6.681 -5.578 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.121 -7.326 -4.450 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.581 -6.083 -5.637 1.00 0.00 H new ATOM 176 N ALA A 12 -6.121 -4.454 -0.290 1.00 0.00 N ATOM 177 CA ALA A 12 -7.182 -3.956 0.599 1.00 0.00 C ATOM 178 C ALA A 12 -6.631 -3.005 1.687 1.00 0.00 C ATOM 179 O ALA A 12 -7.223 -1.970 2.011 1.00 0.00 O ATOM 180 CB ALA A 12 -7.922 -5.140 1.236 1.00 0.00 C ATOM 0 H ALA A 12 -6.056 -5.471 -0.320 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.880 -3.375 -0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.707 -4.767 1.894 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.366 -5.755 0.453 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.219 -5.740 1.814 1.00 0.00 H new ATOM 186 N ARG A 13 -5.437 -3.318 2.199 1.00 0.00 N ATOM 187 CA ARG A 13 -4.681 -2.444 3.094 1.00 0.00 C ATOM 188 C ARG A 13 -4.378 -1.065 2.468 1.00 0.00 C ATOM 189 O ARG A 13 -4.501 -0.041 3.141 1.00 0.00 O ATOM 190 CB ARG A 13 -3.403 -3.175 3.565 1.00 0.00 C ATOM 191 CG ARG A 13 -3.472 -3.541 5.055 1.00 0.00 C ATOM 192 CD ARG A 13 -3.559 -2.314 5.975 1.00 0.00 C ATOM 193 NE ARG A 13 -4.546 -2.505 7.049 1.00 0.00 N ATOM 194 CZ ARG A 13 -4.312 -2.638 8.344 1.00 0.00 C ATOM 195 NH1 ARG A 13 -3.107 -2.600 8.851 1.00 0.00 N ATOM 196 NH2 ARG A 13 -5.306 -2.817 9.168 1.00 0.00 N ATOM 0 H ARG A 13 -4.964 -4.199 1.999 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.299 -2.227 3.965 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.264 -4.080 2.974 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.535 -2.541 3.386 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.340 -4.178 5.226 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.591 -4.125 5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.580 -2.117 6.412 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.828 -1.437 5.386 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.524 -2.539 6.762 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.301 -2.463 8.241 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.973 -2.707 9.856 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.262 -2.854 8.814 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.128 -2.920 10.167 1.00 0.00 H new ATOM 210 N LEU A 14 -4.078 -1.006 1.168 1.00 0.00 N ATOM 211 CA LEU A 14 -3.895 0.251 0.426 1.00 0.00 C ATOM 212 C LEU A 14 -5.140 1.136 0.463 1.00 0.00 C ATOM 213 O LEU A 14 -5.043 2.343 0.675 1.00 0.00 O ATOM 214 CB LEU A 14 -3.551 0.011 -1.052 1.00 0.00 C ATOM 215 CG LEU A 14 -2.529 -1.086 -1.317 1.00 0.00 C ATOM 216 CD1 LEU A 14 -2.394 -1.265 -2.826 1.00 0.00 C ATOM 217 CD2 LEU A 14 -1.198 -0.839 -0.635 1.00 0.00 C ATOM 0 H LEU A 14 -3.953 -1.838 0.591 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.067 0.751 0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.469 -0.235 -1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.176 0.943 -1.476 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.887 -2.015 -0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.665 -2.048 -3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.359 -1.546 -3.247 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.061 -0.329 -3.275 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.515 -1.657 -0.864 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.774 0.099 -0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.347 -0.781 0.443 1.00 0.00 H new ATOM 229 N MET A 15 -6.313 0.534 0.267 1.00 0.00 N ATOM 230 CA MET A 15 -7.591 1.237 0.370 1.00 0.00 C ATOM 231 C MET A 15 -7.841 1.851 1.763 1.00 0.00 C ATOM 232 O MET A 15 -8.499 2.889 1.843 1.00 0.00 O ATOM 233 CB MET A 15 -8.738 0.312 -0.058 1.00 0.00 C ATOM 234 CG MET A 15 -10.061 1.082 -0.114 1.00 0.00 C ATOM 235 SD MET A 15 -11.410 0.247 -0.983 1.00 0.00 S ATOM 236 CE MET A 15 -12.673 1.540 -0.820 1.00 0.00 C ATOM 0 H MET A 15 -6.404 -0.455 0.032 1.00 0.00 H new ATOM 0 HA MET A 15 -7.547 2.084 -0.314 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.520 -0.118 -1.036 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.824 -0.518 0.643 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.383 1.291 0.906 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.882 2.044 -0.595 1.00 0.00 H new ATOM 0 HE1 MET A 15 -13.595 1.211 -1.300 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.863 1.732 0.236 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.321 2.454 -1.298 1.00 0.00 H new ATOM 246 N SER A 16 -7.289 1.290 2.848 1.00 0.00 N ATOM 247 CA SER A 16 -7.317 1.961 4.164 1.00 0.00 C ATOM 248 C SER A 16 -6.583 3.321 4.133 1.00 0.00 C ATOM 249 O SER A 16 -7.176 4.349 4.492 1.00 0.00 O ATOM 250 CB SER A 16 -6.719 1.068 5.264 1.00 0.00 C ATOM 251 OG SER A 16 -7.317 -0.220 5.292 1.00 0.00 O ATOM 0 H SER A 16 -6.822 0.383 2.846 1.00 0.00 H new ATOM 0 HA SER A 16 -8.366 2.145 4.396 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.646 0.965 5.103 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.851 1.550 6.233 1.00 0.00 H new ATOM 0 HG SER A 16 -6.907 -0.755 6.003 1.00 0.00 H new ATOM 257 N LEU A 17 -5.332 3.368 3.658 1.00 0.00 N ATOM 258 CA LEU A 17 -4.602 4.621 3.387 1.00 0.00 C ATOM 259 C LEU A 17 -5.308 5.549 2.375 1.00 0.00 C ATOM 260 O LEU A 17 -5.262 6.770 2.539 1.00 0.00 O ATOM 261 CB LEU A 17 -3.163 4.293 2.935 1.00 0.00 C ATOM 262 CG LEU A 17 -2.234 4.144 4.157 1.00 0.00 C ATOM 263 CD1 LEU A 17 -1.229 3.024 3.980 1.00 0.00 C ATOM 264 CD2 LEU A 17 -1.504 5.453 4.488 1.00 0.00 C ATOM 0 H LEU A 17 -4.789 2.530 3.448 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.578 5.183 4.320 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.159 3.371 2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.791 5.083 2.282 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.883 3.890 4.995 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.598 2.958 4.866 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.757 2.081 3.840 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.609 3.226 3.107 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.861 5.302 5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.897 5.757 3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.235 6.231 4.709 1.00 0.00 H new ATOM 276 N GLY A 18 -5.980 4.995 1.360 1.00 0.00 N ATOM 277 CA GLY A 18 -6.719 5.743 0.341 1.00 0.00 C ATOM 278 C GLY A 18 -5.951 5.791 -0.982 1.00 0.00 C ATOM 279 O GLY A 18 -5.294 6.796 -1.253 1.00 0.00 O ATOM 0 H GLY A 18 -6.025 3.985 1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.693 5.280 0.182 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.903 6.758 0.694 1.00 0.00 H new ATOM 283 N LEU A 19 -5.967 4.735 -1.812 1.00 0.00 N ATOM 284 CA LEU A 19 -5.323 4.658 -3.124 1.00 0.00 C ATOM 285 C LEU A 19 -6.313 4.036 -4.176 1.00 0.00 C ATOM 286 O LEU A 19 -7.401 3.579 -3.793 1.00 0.00 O ATOM 287 CB LEU A 19 -4.083 3.747 -3.001 1.00 0.00 C ATOM 288 CG LEU A 19 -2.837 4.317 -2.301 1.00 0.00 C ATOM 289 CD1 LEU A 19 -1.743 3.242 -2.268 1.00 0.00 C ATOM 290 CD2 LEU A 19 -2.295 5.531 -3.055 1.00 0.00 C ATOM 0 H LEU A 19 -6.454 3.872 -1.570 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.038 5.657 -3.453 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.383 2.845 -2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.792 3.442 -4.006 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.118 4.619 -1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.857 3.640 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.105 2.372 -1.721 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.489 2.950 -3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.414 5.916 -2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.023 5.238 -4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.060 6.306 -3.094 1.00 0.00 H new ATOM 302 N SER A 20 -5.934 4.105 -5.452 1.00 0.00 N ATOM 303 CA SER A 20 -6.692 3.584 -6.620 1.00 0.00 C ATOM 304 C SER A 20 -7.047 2.063 -6.513 1.00 0.00 C ATOM 305 O SER A 20 -7.046 1.464 -5.438 1.00 0.00 O ATOM 306 CB SER A 20 -5.928 3.911 -7.918 1.00 0.00 C ATOM 307 OG SER A 20 -5.430 5.239 -7.941 1.00 0.00 O ATOM 0 H SER A 20 -5.054 4.542 -5.726 1.00 0.00 H new ATOM 0 HA SER A 20 -7.657 4.091 -6.635 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.098 3.214 -8.031 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.589 3.761 -8.771 1.00 0.00 H new ATOM 0 HG SER A 20 -4.953 5.395 -8.783 1.00 0.00 H new ATOM 313 N ILE A 21 -7.337 1.395 -7.635 1.00 0.00 N ATOM 314 CA ILE A 21 -7.771 -0.026 -7.647 1.00 0.00 C ATOM 315 C ILE A 21 -6.638 -0.902 -8.220 1.00 0.00 C ATOM 316 O ILE A 21 -5.665 -1.170 -7.517 1.00 0.00 O ATOM 317 CB ILE A 21 -9.155 -0.164 -8.333 1.00 0.00 C ATOM 318 CG1 ILE A 21 -10.213 0.773 -7.690 1.00 0.00 C ATOM 319 CG2 ILE A 21 -9.681 -1.616 -8.273 1.00 0.00 C ATOM 320 CD1 ILE A 21 -11.442 0.988 -8.579 1.00 0.00 C ATOM 0 H ILE A 21 -7.281 1.814 -8.563 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.939 -0.401 -6.638 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.005 0.123 -9.374 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -10.531 0.352 -6.736 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.753 1.738 -7.476 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -10.653 -1.672 -8.764 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.980 -2.278 -8.780 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -9.782 -1.924 -7.232 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.144 1.651 -8.074 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.134 1.436 -9.524 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -11.923 0.029 -8.772 1.00 0.00 H new ATOM 332 N GLU A 22 -6.688 -1.249 -9.511 1.00 0.00 N ATOM 333 CA GLU A 22 -5.635 -2.003 -10.250 1.00 0.00 C ATOM 334 C GLU A 22 -4.340 -1.197 -10.434 1.00 0.00 C ATOM 335 O GLU A 22 -3.237 -1.741 -10.480 1.00 0.00 O ATOM 336 CB GLU A 22 -6.174 -2.394 -11.640 1.00 0.00 C ATOM 337 CG GLU A 22 -6.146 -3.899 -11.887 1.00 0.00 C ATOM 338 CD GLU A 22 -6.628 -4.190 -13.303 1.00 0.00 C ATOM 339 OE1 GLU A 22 -7.852 -4.104 -13.552 1.00 0.00 O ATOM 340 OE2 GLU A 22 -5.780 -4.511 -14.167 1.00 0.00 O ATOM 0 H GLU A 22 -7.484 -1.011 -10.102 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.394 -2.883 -9.654 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.198 -2.033 -11.742 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.582 -1.894 -12.407 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.135 -4.282 -11.750 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.781 -4.409 -11.163 1.00 0.00 H new ATOM 347 N GLU A 23 -4.526 0.126 -10.482 1.00 0.00 N ATOM 348 CA GLU A 23 -3.424 1.102 -10.475 1.00 0.00 C ATOM 349 C GLU A 23 -2.744 1.190 -9.118 1.00 0.00 C ATOM 350 O GLU A 23 -1.523 1.048 -9.078 1.00 0.00 O ATOM 351 CB GLU A 23 -3.779 2.491 -10.997 1.00 0.00 C ATOM 352 CG GLU A 23 -2.516 3.210 -11.500 1.00 0.00 C ATOM 353 CD GLU A 23 -2.369 3.164 -13.019 1.00 0.00 C ATOM 354 OE1 GLU A 23 -2.295 2.054 -13.593 1.00 0.00 O ATOM 355 OE2 GLU A 23 -2.287 4.251 -13.635 1.00 0.00 O ATOM 0 H GLU A 23 -5.450 0.556 -10.527 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.716 0.697 -11.198 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.505 2.409 -11.806 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.248 3.076 -10.206 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.542 4.250 -11.174 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.638 2.755 -11.041 1.00 0.00 H new ATOM 362 N ALA A 24 -3.463 1.336 -7.993 1.00 0.00 N ATOM 363 CA ALA A 24 -2.836 1.172 -6.683 1.00 0.00 C ATOM 364 C ALA A 24 -2.133 -0.176 -6.511 1.00 0.00 C ATOM 365 O ALA A 24 -1.001 -0.175 -6.063 1.00 0.00 O ATOM 366 CB ALA A 24 -3.895 1.288 -5.601 1.00 0.00 C ATOM 0 H ALA A 24 -4.457 1.562 -7.968 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.082 1.955 -6.602 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.430 1.166 -4.623 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.368 2.268 -5.658 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.648 0.513 -5.744 1.00 0.00 H new ATOM 372 N THR A 25 -2.741 -1.309 -6.885 1.00 0.00 N ATOM 373 CA THR A 25 -2.080 -2.624 -6.795 1.00 0.00 C ATOM 374 C THR A 25 -0.666 -2.638 -7.383 1.00 0.00 C ATOM 375 O THR A 25 0.294 -3.059 -6.738 1.00 0.00 O ATOM 376 CB THR A 25 -2.878 -3.709 -7.530 1.00 0.00 C ATOM 377 OG1 THR A 25 -4.188 -3.821 -7.029 1.00 0.00 O ATOM 378 CG2 THR A 25 -2.186 -5.076 -7.499 1.00 0.00 C ATOM 0 H THR A 25 -3.691 -1.345 -7.254 1.00 0.00 H new ATOM 0 HA THR A 25 -2.028 -2.827 -5.725 1.00 0.00 H new ATOM 0 HB THR A 25 -2.927 -3.387 -8.570 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.697 -3.017 -7.262 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.795 -5.804 -8.034 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.209 -5.000 -7.976 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.061 -5.397 -6.465 1.00 0.00 H new ATOM 386 N GLU A 26 -0.524 -2.135 -8.611 1.00 0.00 N ATOM 387 CA GLU A 26 0.775 -2.071 -9.300 1.00 0.00 C ATOM 388 C GLU A 26 1.689 -0.985 -8.740 1.00 0.00 C ATOM 389 O GLU A 26 2.913 -1.126 -8.797 1.00 0.00 O ATOM 390 CB GLU A 26 0.562 -1.845 -10.802 1.00 0.00 C ATOM 391 CG GLU A 26 1.514 -2.716 -11.612 1.00 0.00 C ATOM 392 CD GLU A 26 1.251 -2.510 -13.095 1.00 0.00 C ATOM 393 OE1 GLU A 26 1.837 -1.571 -13.678 1.00 0.00 O ATOM 394 OE2 GLU A 26 0.468 -3.295 -13.677 1.00 0.00 O ATOM 0 H GLU A 26 -1.300 -1.761 -9.157 1.00 0.00 H new ATOM 0 HA GLU A 26 1.270 -3.027 -9.131 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.469 -2.078 -11.068 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.725 -0.795 -11.045 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.547 -2.461 -11.376 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.377 -3.765 -11.350 1.00 0.00 H new ATOM 401 N PHE A 27 1.098 0.058 -8.151 1.00 0.00 N ATOM 402 CA PHE A 27 1.837 1.096 -7.444 1.00 0.00 C ATOM 403 C PHE A 27 2.430 0.516 -6.162 1.00 0.00 C ATOM 404 O PHE A 27 3.641 0.408 -6.104 1.00 0.00 O ATOM 405 CB PHE A 27 0.967 2.323 -7.159 1.00 0.00 C ATOM 406 CG PHE A 27 1.769 3.547 -6.761 1.00 0.00 C ATOM 407 CD1 PHE A 27 2.482 4.239 -7.761 1.00 0.00 C ATOM 408 CD2 PHE A 27 1.806 4.010 -5.426 1.00 0.00 C ATOM 409 CE1 PHE A 27 3.167 5.426 -7.453 1.00 0.00 C ATOM 410 CE2 PHE A 27 2.450 5.225 -5.136 1.00 0.00 C ATOM 411 CZ PHE A 27 3.130 5.933 -6.143 1.00 0.00 C ATOM 0 H PHE A 27 0.088 0.203 -8.154 1.00 0.00 H new ATOM 0 HA PHE A 27 2.650 1.440 -8.084 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.378 2.556 -8.046 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.263 2.084 -6.362 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.502 3.854 -8.770 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.344 3.436 -4.637 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.720 5.947 -8.220 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.422 5.619 -4.131 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.623 6.865 -5.910 1.00 0.00 H new ATOM 421 N TYR A 28 1.628 0.021 -5.207 1.00 0.00 N ATOM 422 CA TYR A 28 2.023 -0.755 -4.022 1.00 0.00 C ATOM 423 C TYR A 28 3.224 -1.670 -4.253 1.00 0.00 C ATOM 424 O TYR A 28 4.257 -1.456 -3.640 1.00 0.00 O ATOM 425 CB TYR A 28 0.771 -1.528 -3.529 1.00 0.00 C ATOM 426 CG TYR A 28 0.891 -2.982 -3.078 1.00 0.00 C ATOM 427 CD1 TYR A 28 1.656 -3.303 -1.948 1.00 0.00 C ATOM 428 CD2 TYR A 28 0.202 -4.020 -3.749 1.00 0.00 C ATOM 429 CE1 TYR A 28 1.816 -4.647 -1.568 1.00 0.00 C ATOM 430 CE2 TYR A 28 0.388 -5.365 -3.377 1.00 0.00 C ATOM 431 CZ TYR A 28 1.234 -5.681 -2.313 1.00 0.00 C ATOM 432 OH TYR A 28 1.446 -6.986 -1.982 1.00 0.00 O ATOM 0 H TYR A 28 0.618 0.162 -5.245 1.00 0.00 H new ATOM 0 HA TYR A 28 2.372 -0.068 -3.251 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.352 -0.965 -2.695 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.037 -1.499 -4.334 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.122 -2.519 -1.370 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.474 -3.778 -4.556 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.396 -4.886 -0.689 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.123 -6.151 -3.914 1.00 0.00 H new ATOM 0 HH TYR A 28 0.963 -7.565 -2.608 1.00 0.00 H new ATOM 442 N GLU A 29 3.095 -2.652 -5.148 1.00 0.00 N ATOM 443 CA GLU A 29 4.138 -3.674 -5.387 1.00 0.00 C ATOM 444 C GLU A 29 5.474 -3.116 -5.932 1.00 0.00 C ATOM 445 O GLU A 29 6.548 -3.594 -5.563 1.00 0.00 O ATOM 446 CB GLU A 29 3.564 -4.786 -6.282 1.00 0.00 C ATOM 447 CG GLU A 29 3.518 -6.159 -5.608 1.00 0.00 C ATOM 448 CD GLU A 29 4.752 -6.979 -5.961 1.00 0.00 C ATOM 449 OE1 GLU A 29 5.782 -6.852 -5.265 1.00 0.00 O ATOM 450 OE2 GLU A 29 4.676 -7.768 -6.930 1.00 0.00 O ATOM 0 H GLU A 29 2.267 -2.768 -5.732 1.00 0.00 H new ATOM 0 HA GLU A 29 4.408 -4.087 -4.415 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.556 -4.508 -6.589 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.165 -4.857 -7.189 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.455 -6.036 -4.527 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.620 -6.692 -5.921 1.00 0.00 H new ATOM 457 N ASN A 30 5.418 -2.065 -6.759 1.00 0.00 N ATOM 458 CA ASN A 30 6.607 -1.281 -7.188 1.00 0.00 C ATOM 459 C ASN A 30 7.204 -0.385 -6.060 1.00 0.00 C ATOM 460 O ASN A 30 8.417 -0.290 -5.859 1.00 0.00 O ATOM 461 CB ASN A 30 6.200 -0.386 -8.374 1.00 0.00 C ATOM 462 CG ASN A 30 6.479 -1.061 -9.703 1.00 0.00 C ATOM 463 OD1 ASN A 30 7.624 -1.207 -10.114 1.00 0.00 O ATOM 464 ND2 ASN A 30 5.455 -1.486 -10.410 1.00 0.00 N ATOM 0 H ASN A 30 4.544 -1.723 -7.159 1.00 0.00 H new ATOM 0 HA ASN A 30 7.382 -1.996 -7.463 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.139 -0.146 -8.303 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.744 0.557 -8.323 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.610 -1.942 -11.309 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.506 -1.360 -10.059 1.00 0.00 H new ATOM 471 N ASP A 31 6.256 0.247 -5.378 1.00 0.00 N ATOM 472 CA ASP A 31 6.445 1.090 -4.196 1.00 0.00 C ATOM 473 C ASP A 31 7.216 0.307 -3.143 1.00 0.00 C ATOM 474 O ASP A 31 8.383 0.644 -2.930 1.00 0.00 O ATOM 475 CB ASP A 31 5.202 1.830 -3.687 1.00 0.00 C ATOM 476 CG ASP A 31 5.104 3.237 -4.320 1.00 0.00 C ATOM 477 OD1 ASP A 31 5.173 3.362 -5.567 1.00 0.00 O ATOM 478 OD2 ASP A 31 5.044 4.224 -3.549 1.00 0.00 O ATOM 0 H ASP A 31 5.275 0.183 -5.649 1.00 0.00 H new ATOM 0 HA ASP A 31 7.053 1.943 -4.500 1.00 0.00 H new ATOM 0 HB2 ASP A 31 4.307 1.255 -3.927 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.244 1.917 -2.601 1.00 0.00 H new ATOM 483 N VAL A 32 6.678 -0.787 -2.582 1.00 0.00 N ATOM 484 CA VAL A 32 7.309 -1.719 -1.618 1.00 0.00 C ATOM 485 C VAL A 32 6.220 -2.750 -1.140 1.00 0.00 C ATOM 486 O VAL A 32 5.491 -3.326 -1.937 1.00 0.00 O ATOM 487 CB VAL A 32 7.847 -0.906 -0.416 1.00 0.00 C ATOM 488 CG1 VAL A 32 6.673 -0.084 0.178 1.00 0.00 C ATOM 489 CG2 VAL A 32 8.685 -1.737 0.578 1.00 0.00 C ATOM 0 H VAL A 32 5.723 -1.069 -2.802 1.00 0.00 H new ATOM 0 HA VAL A 32 8.137 -2.256 -2.080 1.00 0.00 H new ATOM 0 HB VAL A 32 8.598 -0.191 -0.751 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.030 0.498 1.028 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.279 0.589 -0.583 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.885 -0.761 0.507 1.00 0.00 H new ATOM 0 HG21 VAL A 32 9.025 -1.096 1.391 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.074 -2.544 0.983 1.00 0.00 H new ATOM 0 HG23 VAL A 32 9.548 -2.159 0.063 1.00 0.00 H new ATOM 499 N THR A 33 6.104 -2.986 0.176 1.00 0.00 N ATOM 500 CA THR A 33 5.079 -3.765 0.877 1.00 0.00 C ATOM 501 C THR A 33 3.848 -2.999 1.396 1.00 0.00 C ATOM 502 O THR A 33 2.755 -3.373 0.988 1.00 0.00 O ATOM 503 CB THR A 33 5.736 -4.472 2.067 1.00 0.00 C ATOM 504 OG1 THR A 33 6.408 -3.520 2.868 1.00 0.00 O ATOM 505 CG2 THR A 33 6.751 -5.517 1.590 1.00 0.00 C ATOM 0 H THR A 33 6.785 -2.602 0.831 1.00 0.00 H new ATOM 0 HA THR A 33 4.687 -4.442 0.118 1.00 0.00 H new ATOM 0 HB THR A 33 4.955 -4.971 2.641 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.827 -3.971 3.630 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.204 -6.005 2.453 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.245 -6.262 0.976 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.527 -5.028 1.001 1.00 0.00 H new ATOM 513 N TYR A 34 3.838 -1.956 2.250 1.00 0.00 N ATOM 514 CA TYR A 34 2.609 -1.260 2.723 1.00 0.00 C ATOM 515 C TYR A 34 3.021 -0.108 3.701 1.00 0.00 C ATOM 516 O TYR A 34 2.642 1.042 3.539 1.00 0.00 O ATOM 517 CB TYR A 34 1.662 -2.205 3.497 1.00 0.00 C ATOM 518 CG TYR A 34 0.645 -1.471 4.357 1.00 0.00 C ATOM 519 CD1 TYR A 34 -0.533 -0.953 3.798 1.00 0.00 C ATOM 520 CD2 TYR A 34 0.932 -1.240 5.713 1.00 0.00 C ATOM 521 CE1 TYR A 34 -1.435 -0.242 4.610 1.00 0.00 C ATOM 522 CE2 TYR A 34 0.043 -0.495 6.517 1.00 0.00 C ATOM 523 CZ TYR A 34 -1.149 -0.004 5.964 1.00 0.00 C ATOM 524 OH TYR A 34 -2.041 0.656 6.752 1.00 0.00 O ATOM 0 H TYR A 34 4.694 -1.562 2.641 1.00 0.00 H new ATOM 0 HA TYR A 34 2.090 -0.885 1.841 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.134 -2.840 2.786 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.256 -2.862 4.132 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.746 -1.099 2.749 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.840 -1.636 6.143 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -2.358 0.125 4.187 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.279 -0.304 7.553 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.681 0.732 7.661 1.00 0.00 H new ATOM 534 N GLU A 35 3.892 -0.478 4.660 1.00 0.00 N ATOM 535 CA GLU A 35 4.497 0.409 5.693 1.00 0.00 C ATOM 536 C GLU A 35 5.603 1.327 5.171 1.00 0.00 C ATOM 537 O GLU A 35 5.683 2.480 5.584 1.00 0.00 O ATOM 538 CB GLU A 35 5.013 -0.354 6.924 1.00 0.00 C ATOM 539 CG GLU A 35 3.921 -0.581 7.977 1.00 0.00 C ATOM 540 CD GLU A 35 4.047 0.389 9.146 1.00 0.00 C ATOM 541 OE1 GLU A 35 3.633 1.561 9.003 1.00 0.00 O ATOM 542 OE2 GLU A 35 4.522 -0.039 10.223 1.00 0.00 O ATOM 0 H GLU A 35 4.212 -1.443 4.746 1.00 0.00 H new ATOM 0 HA GLU A 35 3.660 1.039 5.993 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.414 -1.317 6.608 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.836 0.202 7.373 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.941 -0.466 7.514 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.981 -1.605 8.347 1.00 0.00 H new ATOM 549 N ARG A 36 6.422 0.863 4.223 1.00 0.00 N ATOM 550 CA ARG A 36 7.437 1.712 3.577 1.00 0.00 C ATOM 551 C ARG A 36 6.774 2.784 2.681 1.00 0.00 C ATOM 552 O ARG A 36 7.094 3.965 2.804 1.00 0.00 O ATOM 553 CB ARG A 36 8.403 0.839 2.754 1.00 0.00 C ATOM 554 CG ARG A 36 9.852 0.676 3.248 1.00 0.00 C ATOM 555 CD ARG A 36 10.867 0.989 2.129 1.00 0.00 C ATOM 556 NE ARG A 36 12.105 0.196 2.272 1.00 0.00 N ATOM 557 CZ ARG A 36 12.660 -0.620 1.385 1.00 0.00 C ATOM 558 NH1 ARG A 36 12.176 -0.819 0.185 1.00 0.00 N ATOM 559 NH2 ARG A 36 13.747 -1.273 1.690 1.00 0.00 N ATOM 0 H ARG A 36 6.405 -0.098 3.882 1.00 0.00 H new ATOM 0 HA ARG A 36 8.001 2.229 4.353 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.966 -0.156 2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.442 1.249 1.745 1.00 0.00 H new ATOM 0 HG2 ARG A 36 10.026 1.340 4.095 1.00 0.00 H new ATOM 0 HG3 ARG A 36 10.004 -0.343 3.605 1.00 0.00 H new ATOM 0 HD2 ARG A 36 10.414 0.783 1.159 1.00 0.00 H new ATOM 0 HD3 ARG A 36 11.112 2.051 2.147 1.00 0.00 H new ATOM 0 HE ARG A 36 12.594 0.287 3.163 1.00 0.00 H new ATOM 0 HH11 ARG A 36 11.329 -0.334 -0.110 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.646 -1.459 -0.455 1.00 0.00 H new ATOM 0 HH21 ARG A 36 14.171 -1.156 2.611 1.00 0.00 H new ATOM 0 HH22 ARG A 36 14.173 -1.900 1.008 1.00 0.00 H new ATOM 573 N TYR A 37 5.826 2.420 1.798 1.00 0.00 N ATOM 574 CA TYR A 37 5.155 3.416 0.944 1.00 0.00 C ATOM 575 C TYR A 37 4.312 4.358 1.798 1.00 0.00 C ATOM 576 O TYR A 37 4.369 5.556 1.584 1.00 0.00 O ATOM 577 CB TYR A 37 4.321 2.786 -0.194 1.00 0.00 C ATOM 578 CG TYR A 37 2.840 2.602 0.068 1.00 0.00 C ATOM 579 CD1 TYR A 37 1.984 3.720 0.052 1.00 0.00 C ATOM 580 CD2 TYR A 37 2.322 1.337 0.382 1.00 0.00 C ATOM 581 CE1 TYR A 37 0.630 3.593 0.388 1.00 0.00 C ATOM 582 CE2 TYR A 37 0.966 1.214 0.735 1.00 0.00 C ATOM 583 CZ TYR A 37 0.126 2.333 0.723 1.00 0.00 C ATOM 584 OH TYR A 37 -1.184 2.197 1.034 1.00 0.00 O ATOM 0 H TYR A 37 5.511 1.460 1.658 1.00 0.00 H new ATOM 0 HA TYR A 37 5.939 3.989 0.449 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.435 3.407 -1.083 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.748 1.811 -0.429 1.00 0.00 H new ATOM 0 HD1 TYR A 37 2.376 4.688 -0.223 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.959 0.465 0.353 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.017 4.458 0.388 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.571 0.249 1.017 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.707 2.870 0.549 1.00 0.00 H new ATOM 594 N LEU A 38 3.577 3.804 2.773 1.00 0.00 N ATOM 595 CA LEU A 38 2.852 4.612 3.763 1.00 0.00 C ATOM 596 C LEU A 38 3.756 5.741 4.278 1.00 0.00 C ATOM 597 O LEU A 38 3.307 6.870 4.345 1.00 0.00 O ATOM 598 CB LEU A 38 2.322 3.765 4.937 1.00 0.00 C ATOM 599 CG LEU A 38 1.823 4.556 6.178 1.00 0.00 C ATOM 600 CD1 LEU A 38 0.768 3.763 6.963 1.00 0.00 C ATOM 601 CD2 LEU A 38 2.930 4.916 7.181 1.00 0.00 C ATOM 0 H LEU A 38 3.469 2.797 2.897 1.00 0.00 H new ATOM 0 HA LEU A 38 1.982 5.041 3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.502 3.147 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.114 3.088 5.257 1.00 0.00 H new ATOM 0 HG LEU A 38 1.412 5.473 5.755 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.441 4.346 7.824 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.087 3.557 6.318 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.200 2.822 7.304 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.499 5.467 8.017 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.397 4.003 7.550 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.680 5.534 6.688 1.00 0.00 H new ATOM 613 N GLU A 39 5.029 5.445 4.565 1.00 0.00 N ATOM 614 CA GLU A 39 6.022 6.427 5.034 1.00 0.00 C ATOM 615 C GLU A 39 6.443 7.443 3.971 1.00 0.00 C ATOM 616 O GLU A 39 6.564 8.626 4.289 1.00 0.00 O ATOM 617 CB GLU A 39 7.245 5.711 5.629 1.00 0.00 C ATOM 618 CG GLU A 39 7.145 5.690 7.155 1.00 0.00 C ATOM 619 CD GLU A 39 7.906 4.523 7.773 1.00 0.00 C ATOM 620 OE1 GLU A 39 9.059 4.256 7.362 1.00 0.00 O ATOM 621 OE2 GLU A 39 7.365 3.904 8.717 1.00 0.00 O ATOM 0 H GLU A 39 5.407 4.502 4.477 1.00 0.00 H new ATOM 0 HA GLU A 39 5.529 7.009 5.812 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.303 4.692 5.246 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.159 6.219 5.323 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.535 6.626 7.554 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.096 5.631 7.447 1.00 0.00 H new ATOM 628 N ILE A 40 6.609 7.049 2.708 1.00 0.00 N ATOM 629 CA ILE A 40 6.990 7.943 1.602 1.00 0.00 C ATOM 630 C ILE A 40 5.822 8.861 1.179 1.00 0.00 C ATOM 631 O ILE A 40 5.984 10.075 1.129 1.00 0.00 O ATOM 632 CB ILE A 40 7.485 7.052 0.430 1.00 0.00 C ATOM 633 CG1 ILE A 40 8.765 6.262 0.814 1.00 0.00 C ATOM 634 CG2 ILE A 40 7.755 7.866 -0.848 1.00 0.00 C ATOM 635 CD1 ILE A 40 8.991 4.998 -0.034 1.00 0.00 C ATOM 0 H ILE A 40 6.481 6.081 2.414 1.00 0.00 H new ATOM 0 HA ILE A 40 7.787 8.615 1.919 1.00 0.00 H new ATOM 0 HB ILE A 40 6.678 6.348 0.227 1.00 0.00 H new ATOM 0 HG12 ILE A 40 9.630 6.917 0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.704 5.978 1.864 1.00 0.00 H new ATOM 0 HG21 ILE A 40 8.099 7.199 -1.638 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.837 8.361 -1.165 1.00 0.00 H new ATOM 0 HG23 ILE A 40 8.521 8.615 -0.647 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.904 4.499 0.292 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.145 4.322 0.088 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.085 5.276 -1.084 1.00 0.00 H new ATOM 647 N LEU A 41 4.629 8.312 0.936 1.00 0.00 N ATOM 648 CA LEU A 41 3.373 9.001 0.590 1.00 0.00 C ATOM 649 C LEU A 41 2.882 9.914 1.743 1.00 0.00 C ATOM 650 O LEU A 41 2.545 11.071 1.532 1.00 0.00 O ATOM 651 CB LEU A 41 2.320 7.920 0.222 1.00 0.00 C ATOM 652 CG LEU A 41 2.384 7.333 -1.211 1.00 0.00 C ATOM 653 CD1 LEU A 41 1.738 8.277 -2.221 1.00 0.00 C ATOM 654 CD2 LEU A 41 3.795 6.990 -1.690 1.00 0.00 C ATOM 0 H LEU A 41 4.501 7.301 0.978 1.00 0.00 H new ATOM 0 HA LEU A 41 3.537 9.661 -0.262 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.418 7.097 0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.329 8.349 0.368 1.00 0.00 H new ATOM 0 HG LEU A 41 1.829 6.397 -1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.797 7.840 -3.218 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.693 8.434 -1.955 1.00 0.00 H new ATOM 0 HD13 LEU A 41 2.262 9.233 -2.213 1.00 0.00 H new ATOM 0 HD21 LEU A 41 3.748 6.586 -2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 41 4.409 7.891 -1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 41 4.236 6.249 -1.023 1.00 0.00 H new ATOM 666 N LYS A 42 2.899 9.391 2.970 1.00 0.00 N ATOM 667 CA LYS A 42 2.591 10.191 4.181 1.00 0.00 C ATOM 668 C LYS A 42 3.518 11.431 4.302 1.00 0.00 C ATOM 669 O LYS A 42 3.074 12.503 4.717 1.00 0.00 O ATOM 670 CB LYS A 42 2.607 9.374 5.480 1.00 0.00 C ATOM 671 CG LYS A 42 2.360 10.228 6.732 1.00 0.00 C ATOM 672 CD LYS A 42 2.048 9.367 7.964 1.00 0.00 C ATOM 673 CE LYS A 42 0.543 9.062 8.044 1.00 0.00 C ATOM 674 NZ LYS A 42 -0.060 9.545 9.307 1.00 0.00 N ATOM 0 H LYS A 42 3.122 8.415 3.163 1.00 0.00 H new ATOM 0 HA LYS A 42 1.566 10.535 4.045 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.846 8.596 5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.570 8.872 5.574 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.239 10.841 6.932 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.530 10.910 6.547 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.611 8.435 7.915 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.368 9.886 8.868 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.035 9.527 7.200 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.387 7.987 7.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.075 9.317 9.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.406 9.082 10.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.065 10.575 9.380 1.00 0.00 H new